Calcium in PDB 3t3p: A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
Protein crystallography data
The structure of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas, PDB code: 3t3p
was solved by
J.Zhu,
J.Zhu,
T.A.Springer,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
48.39 /
2.20
|
|
Space group
|
P 21 21 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
259.533,
145.257,
104.798,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
18.9 /
22
|
Other elements in 3t3p:
The structure of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas also contains other interesting chemical elements:
Calcium Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Calcium atom in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
(pdb code 3t3p). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 12 binding sites of Calcium where determined in the
A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas, PDB code: 3t3p:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Calcium binding site 1 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 1 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca2004
b:11.5
occ:1.00
|
OD2
|
A:ASP245
|
2.1
|
22.7
|
1.0
|
|
O
|
A:THR250
|
2.2
|
25.0
|
1.0
|
|
OE1
|
A:GLU243
|
2.3
|
11.6
|
1.0
|
|
OG1
|
A:THR250
|
2.4
|
27.8
|
1.0
|
|
OE2
|
A:GLU243
|
2.4
|
16.3
|
1.0
|
|
OE2
|
A:GLU252
|
2.5
|
9.0
|
1.0
|
|
O
|
A:ASP247
|
2.5
|
25.6
|
1.0
|
|
OE1
|
A:GLU252
|
2.6
|
6.5
|
1.0
|
|
CD
|
A:GLU243
|
2.7
|
12.6
|
1.0
|
|
CD
|
A:GLU252
|
2.9
|
11.5
|
1.0
|
|
CG
|
A:ASP245
|
3.0
|
24.0
|
1.0
|
|
C
|
A:THR250
|
3.1
|
31.8
|
1.0
|
|
OD1
|
A:ASP245
|
3.3
|
25.2
|
1.0
|
|
CB
|
A:THR250
|
3.5
|
29.3
|
1.0
|
|
C
|
A:ASP247
|
3.6
|
29.8
|
1.0
|
|
CA
|
A:THR250
|
3.7
|
32.3
|
1.0
|
|
N
|
A:THR250
|
3.9
|
33.7
|
1.0
|
|
N
|
A:ASP247
|
4.1
|
29.8
|
1.0
|
|
N
|
A:THR251
|
4.2
|
28.3
|
1.0
|
|
CG
|
A:GLU243
|
4.2
|
10.4
|
1.0
|
|
CA
|
A:ASP247
|
4.3
|
28.1
|
1.0
|
|
N
|
A:ASP245
|
4.3
|
20.8
|
1.0
|
|
CB
|
A:ASP245
|
4.3
|
19.4
|
1.0
|
|
CG
|
A:GLU252
|
4.4
|
10.9
|
1.0
|
|
CA
|
A:THR251
|
4.5
|
28.6
|
1.0
|
|
N
|
A:LEU248
|
4.6
|
39.4
|
1.0
|
|
CB
|
A:ASP247
|
4.6
|
29.6
|
1.0
|
|
N
|
A:PHE244
|
4.6
|
9.0
|
1.0
|
|
CA
|
A:GLU243
|
4.6
|
11.0
|
1.0
|
|
CA
|
A:ASP245
|
4.7
|
23.3
|
1.0
|
|
O
|
A:HOH1289
|
4.7
|
31.3
|
1.0
|
|
CA
|
A:LEU248
|
4.7
|
40.0
|
1.0
|
|
N
|
A:GLY246
|
4.7
|
30.6
|
1.0
|
|
CG2
|
A:THR250
|
4.8
|
28.1
|
1.0
|
|
N
|
A:GLU252
|
4.8
|
13.8
|
1.0
|
|
C
|
A:ASP245
|
4.8
|
27.9
|
1.0
|
|
O
|
A:HOH1216
|
4.8
|
34.6
|
1.0
|
|
CB
|
A:GLU243
|
4.8
|
16.5
|
1.0
|
|
C
|
A:THR251
|
4.8
|
25.1
|
1.0
|
|
C
|
A:LEU248
|
4.9
|
40.7
|
1.0
|
|
O
|
A:HOH680
|
4.9
|
46.2
|
1.0
|
|
Calcium binding site 2 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 2 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca2005
b:3.2
occ:1.00
|
OD1
|
A:ASN299
|
2.3
|
9.9
|
1.0
|
|
O
|
A:ARG303
|
2.3
|
9.1
|
1.0
|
|
OD1
|
A:ASP297
|
2.3
|
9.1
|
1.0
|
|
O
|
A:HOH478
|
2.4
|
5.9
|
1.0
|
|
OD2
|
A:ASP305
|
2.5
|
7.1
|
1.0
|
|
OD1
|
A:ASP305
|
2.5
|
9.1
|
1.0
|
|
OD1
|
A:ASP301
|
2.6
|
9.9
|
1.0
|
|
CG
|
A:ASP305
|
2.8
|
6.0
|
1.0
|
|
CG
|
A:ASP301
|
3.3
|
12.1
|
1.0
|
|
OD2
|
A:ASP301
|
3.4
|
12.9
|
1.0
|
|
C
|
A:ARG303
|
3.4
|
17.4
|
1.0
|
|
CG
|
A:ASN299
|
3.4
|
14.4
|
1.0
|
|
CG
|
A:ASP297
|
3.5
|
11.5
|
1.0
|
|
CA
|
A:ARG303
|
4.0
|
14.2
|
1.0
|
|
N
|
A:ARG303
|
4.1
|
12.0
|
1.0
|
|
ND2
|
A:ASN299
|
4.1
|
16.6
|
1.0
|
|
CB
|
A:ARG303
|
4.1
|
16.3
|
1.0
|
|
CB
|
A:ASP297
|
4.3
|
6.7
|
1.0
|
|
N
|
A:ASN299
|
4.3
|
13.4
|
1.0
|
|
CA
|
A:ASP297
|
4.3
|
6.1
|
1.0
|
|
CB
|
A:ASP305
|
4.4
|
6.4
|
1.0
|
|
OD2
|
A:ASP297
|
4.4
|
10.9
|
1.0
|
|
N
|
A:VAL298
|
4.5
|
7.3
|
1.0
|
|
N
|
A:ASP305
|
4.5
|
6.5
|
1.0
|
|
N
|
A:HIS304
|
4.6
|
8.5
|
1.0
|
|
C
|
A:HIS304
|
4.6
|
7.9
|
1.0
|
|
N
|
A:ASP301
|
4.6
|
13.4
|
1.0
|
|
CB
|
A:ASN299
|
4.6
|
13.3
|
1.0
|
|
CB
|
A:ASP301
|
4.7
|
14.2
|
1.0
|
|
C
|
A:ASP297
|
4.7
|
5.5
|
1.0
|
|
CA
|
A:ASN299
|
4.8
|
13.2
|
1.0
|
|
N
|
A:GLN333
|
4.9
|
9.3
|
1.0
|
|
CD2
|
A:LEU332
|
4.9
|
10.4
|
1.0
|
|
N
|
A:GLY300
|
4.9
|
11.3
|
1.0
|
|
C
|
A:ASN299
|
4.9
|
16.0
|
1.0
|
|
O
|
A:GLN333
|
4.9
|
11.6
|
1.0
|
|
CA
|
A:ASP305
|
4.9
|
10.3
|
1.0
|
|
CA
|
A:HIS304
|
4.9
|
8.3
|
1.0
|
|
O
|
A:HIS304
|
4.9
|
8.0
|
1.0
|
|
Calcium binding site 3 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 3 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca2006
b:0.0
occ:1.00
|
O
|
A:TYR371
|
2.2
|
8.2
|
1.0
|
|
OD1
|
A:ASP367
|
2.4
|
9.7
|
1.0
|
|
O
|
A:HOH486
|
2.4
|
5.8
|
1.0
|
|
OD2
|
A:ASP365
|
2.4
|
6.6
|
1.0
|
|
OD1
|
A:ASP369
|
2.5
|
3.6
|
1.0
|
|
OD2
|
A:ASP373
|
2.5
|
4.6
|
1.0
|
|
OD1
|
A:ASP373
|
2.6
|
3.5
|
1.0
|
|
CG
|
A:ASP373
|
2.9
|
7.9
|
1.0
|
|
CG
|
A:ASP369
|
3.4
|
9.8
|
1.0
|
|
C
|
A:TYR371
|
3.4
|
13.2
|
1.0
|
|
CG
|
A:ASP365
|
3.5
|
16.2
|
1.0
|
|
CG
|
A:ASP367
|
3.5
|
10.3
|
1.0
|
|
OD2
|
A:ASP369
|
3.7
|
13.5
|
1.0
|
|
N
|
A:TYR371
|
4.0
|
15.0
|
1.0
|
|
OD2
|
A:ASP367
|
4.0
|
16.0
|
1.0
|
|
CA
|
A:TYR371
|
4.1
|
14.6
|
1.0
|
|
N
|
A:LEU366
|
4.2
|
4.9
|
1.0
|
|
CB
|
A:TYR371
|
4.2
|
14.8
|
1.0
|
|
N
|
A:ASP367
|
4.3
|
5.3
|
1.0
|
|
OD1
|
A:ASP365
|
4.3
|
14.9
|
1.0
|
|
CA
|
A:ASP365
|
4.3
|
9.8
|
1.0
|
|
N
|
A:ASP369
|
4.4
|
11.7
|
1.0
|
|
N
|
A:ASN372
|
4.4
|
5.9
|
1.0
|
|
CB
|
A:ASP365
|
4.4
|
12.5
|
1.0
|
|
CB
|
A:ASP373
|
4.5
|
7.1
|
1.0
|
|
C
|
A:ASP365
|
4.5
|
12.2
|
1.0
|
|
CB
|
A:ASP369
|
4.6
|
13.2
|
1.0
|
|
N
|
A:ARG368
|
4.6
|
11.1
|
1.0
|
|
C
|
A:ASN372
|
4.6
|
7.3
|
1.0
|
|
CA
|
A:ASN372
|
4.7
|
7.9
|
1.0
|
|
N
|
A:GLY394
|
4.7
|
2.9
|
1.0
|
|
CB
|
A:ASP367
|
4.8
|
5.9
|
1.0
|
|
N
|
A:ASP373
|
4.8
|
7.1
|
1.0
|
|
CD2
|
A:LEU393
|
4.8
|
2.3
|
1.0
|
|
CA
|
A:ASP367
|
4.9
|
12.6
|
1.0
|
|
O
|
A:GLY394
|
4.9
|
6.2
|
1.0
|
|
O
|
A:ASN372
|
4.9
|
6.1
|
1.0
|
|
CA
|
A:ASP369
|
5.0
|
12.2
|
1.0
|
|
CB
|
A:LEU393
|
5.0
|
6.7
|
1.0
|
|
C
|
A:ASP367
|
5.0
|
9.5
|
1.0
|
|
Calcium binding site 4 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 4 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 4 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca2007
b:1.1
occ:1.00
|
O
|
A:TYR432
|
2.3
|
5.0
|
1.0
|
|
OD1
|
A:ASP428
|
2.3
|
5.0
|
1.0
|
|
OD1
|
A:ASP426
|
2.3
|
11.6
|
1.0
|
|
O
|
A:HOH467
|
2.4
|
0.2
|
1.0
|
|
OD1
|
A:ASP434
|
2.4
|
8.0
|
1.0
|
|
OD1
|
A:ASN430
|
2.4
|
5.2
|
1.0
|
|
OD2
|
A:ASP434
|
2.5
|
7.6
|
1.0
|
|
CG
|
A:ASP434
|
2.8
|
13.7
|
1.0
|
|
CG
|
A:ASN430
|
3.3
|
10.2
|
1.0
|
|
CG
|
A:ASP428
|
3.4
|
10.5
|
1.0
|
|
CG
|
A:ASP426
|
3.5
|
13.7
|
1.0
|
|
C
|
A:TYR432
|
3.5
|
11.2
|
1.0
|
|
OD2
|
A:ASP428
|
3.8
|
11.4
|
1.0
|
|
ND2
|
A:ASN430
|
4.0
|
6.4
|
1.0
|
|
N
|
A:TYR432
|
4.0
|
6.8
|
1.0
|
|
CA
|
A:ASP426
|
4.1
|
10.4
|
1.0
|
|
CA
|
A:TYR432
|
4.2
|
7.5
|
1.0
|
|
N
|
A:ASN430
|
4.2
|
14.5
|
1.0
|
|
N
|
A:ASP428
|
4.2
|
6.0
|
1.0
|
|
CB
|
A:ASP426
|
4.3
|
9.3
|
1.0
|
|
N
|
A:ILE427
|
4.3
|
11.0
|
1.0
|
|
O
|
A:ALA450
|
4.3
|
5.5
|
1.0
|
|
OD2
|
A:ASP426
|
4.3
|
15.7
|
1.0
|
|
CB
|
A:ASN430
|
4.3
|
8.5
|
1.0
|
|
CB
|
A:ASP434
|
4.3
|
7.1
|
1.0
|
|
CB
|
A:TYR432
|
4.4
|
5.7
|
1.0
|
|
C
|
A:ASP426
|
4.4
|
9.1
|
1.0
|
|
N
|
A:PRO433
|
4.5
|
5.1
|
1.0
|
|
CB
|
A:ASP428
|
4.6
|
4.5
|
1.0
|
|
N
|
A:ALA450
|
4.6
|
7.7
|
1.0
|
|
C
|
A:PRO433
|
4.7
|
6.0
|
1.0
|
|
N
|
A:ASP429
|
4.7
|
20.2
|
1.0
|
|
N
|
A:ASP434
|
4.7
|
6.0
|
1.0
|
|
CA
|
A:ASN430
|
4.7
|
15.8
|
1.0
|
|
CA
|
A:PRO433
|
4.7
|
11.7
|
1.0
|
|
CA
|
A:ASP428
|
4.8
|
13.4
|
1.0
|
|
N
|
A:GLY431
|
4.9
|
12.1
|
1.0
|
|
C
|
A:ASP428
|
4.9
|
8.6
|
1.0
|
|
C
|
A:ASN430
|
4.9
|
8.6
|
1.0
|
|
CA
|
A:ASP434
|
5.0
|
4.6
|
1.0
|
|
Calcium binding site 5 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 5 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 5 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca2002
b:14.6
occ:1.00
|
OD1
|
B:ASP127
|
2.3
|
10.9
|
1.0
|
|
O
|
B:HOH525
|
2.3
|
14.1
|
1.0
|
|
O
|
B:MET335
|
2.4
|
11.8
|
1.0
|
|
OD1
|
B:ASP126
|
2.4
|
21.1
|
1.0
|
|
O
|
B:HOH502
|
2.4
|
8.0
|
1.0
|
|
O
|
B:SER123
|
2.4
|
4.7
|
1.0
|
|
OD2
|
B:ASP126
|
2.6
|
16.2
|
1.0
|
|
CG
|
B:ASP126
|
2.8
|
18.5
|
1.0
|
|
CG
|
B:ASP127
|
3.4
|
14.1
|
1.0
|
|
C
|
B:MET335
|
3.6
|
19.8
|
1.0
|
|
C
|
B:SER123
|
3.7
|
8.5
|
1.0
|
|
OD2
|
B:ASP127
|
3.9
|
10.1
|
1.0
|
|
O
|
B:HOH506
|
4.0
|
9.1
|
1.0
|
|
CA
|
B:MET124
|
4.1
|
11.7
|
1.0
|
|
O
|
B:HOH1137
|
4.1
|
43.3
|
1.0
|
|
CA
|
B:ASP336
|
4.3
|
14.1
|
1.0
|
|
N
|
B:ASP127
|
4.3
|
9.8
|
1.0
|
|
N
|
B:MET124
|
4.3
|
3.6
|
1.0
|
|
CB
|
B:ASP126
|
4.3
|
10.4
|
1.0
|
|
N
|
B:ASP336
|
4.4
|
15.7
|
1.0
|
|
CA
|
B:MET335
|
4.6
|
17.3
|
1.0
|
|
CB
|
B:ASP127
|
4.6
|
12.0
|
1.0
|
|
C
|
B:MET124
|
4.7
|
13.5
|
1.0
|
|
OD2
|
B:ASP251
|
4.7
|
10.4
|
1.0
|
|
CA
|
B:SER123
|
4.8
|
4.0
|
1.0
|
|
N
|
B:ASP126
|
4.8
|
7.7
|
1.0
|
|
SD
|
B:MET124
|
4.8
|
11.1
|
1.0
|
|
CB
|
B:MET335
|
4.9
|
19.1
|
1.0
|
|
CA
|
B:ASP126
|
5.0
|
11.9
|
1.0
|
|
CA
|
B:ASP127
|
5.0
|
10.2
|
1.0
|
|
Calcium binding site 6 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 6 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 6 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca2003
b:0.0
occ:1.00
|
OD1
|
B:ASP217
|
2.3
|
6.1
|
1.0
|
|
O
|
B:PRO219
|
2.3
|
0.4
|
1.0
|
|
OD1
|
B:ASN215
|
2.4
|
6.6
|
1.0
|
|
O
|
B:ASP217
|
2.4
|
15.6
|
1.0
|
|
OD2
|
B:ASP158
|
2.4
|
4.4
|
1.0
|
|
OE1
|
B:GLU220
|
2.4
|
5.7
|
1.0
|
|
CG
|
B:ASP217
|
3.2
|
14.0
|
1.0
|
|
C
|
B:ASP217
|
3.3
|
9.5
|
1.0
|
|
CG
|
B:ASN215
|
3.4
|
10.0
|
1.0
|
|
C
|
B:PRO219
|
3.5
|
6.3
|
1.0
|
|
CG
|
B:ASP158
|
3.5
|
11.3
|
1.0
|
|
CD
|
B:GLU220
|
3.5
|
14.1
|
1.0
|
|
ND2
|
B:ASN215
|
3.7
|
7.4
|
1.0
|
|
OD2
|
B:ASP217
|
3.9
|
12.0
|
1.0
|
|
CB
|
B:ASP158
|
3.9
|
2.8
|
1.0
|
|
CA
|
B:GLU220
|
3.9
|
8.6
|
1.0
|
|
CA
|
B:ASP217
|
4.0
|
8.2
|
1.0
|
|
N
|
B:ASP217
|
4.0
|
4.2
|
1.0
|
|
NE2
|
B:HIS255
|
4.2
|
8.2
|
1.0
|
|
N
|
B:GLU220
|
4.2
|
1.6
|
1.0
|
|
OE2
|
B:GLU220
|
4.2
|
12.2
|
1.0
|
|
CB
|
B:ASP217
|
4.2
|
9.1
|
1.0
|
|
C
|
B:ALA218
|
4.2
|
8.5
|
1.0
|
|
N
|
B:ALA218
|
4.3
|
6.6
|
1.0
|
|
N
|
B:PRO219
|
4.3
|
5.2
|
1.0
|
|
O
|
B:ALA218
|
4.3
|
9.0
|
1.0
|
|
CD2
|
B:HIS255
|
4.5
|
4.5
|
1.0
|
|
CG
|
B:GLU220
|
4.5
|
7.7
|
1.0
|
|
CA
|
B:PRO219
|
4.5
|
6.4
|
1.0
|
|
OD1
|
B:ASP158
|
4.6
|
0.6
|
1.0
|
|
O
|
B:HOH578
|
4.6
|
23.5
|
1.0
|
|
CA
|
B:ALA218
|
4.7
|
3.7
|
1.0
|
|
CB
|
B:GLU220
|
4.7
|
11.5
|
1.0
|
|
CB
|
B:ASN215
|
4.7
|
10.0
|
1.0
|
|
CD
|
B:PRO219
|
4.8
|
4.6
|
1.0
|
|
C
|
B:GLU220
|
4.9
|
11.5
|
1.0
|
|
CD1
|
B:TYR164
|
5.0
|
8.7
|
1.0
|
|
CB
|
B:TYR164
|
5.0
|
3.4
|
1.0
|
|
Calcium binding site 7 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 7 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 7 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca2004
b:34.1
occ:1.00
|
O
|
C:THR250
|
2.3
|
35.6
|
1.0
|
|
OD2
|
C:ASP245
|
2.3
|
35.9
|
1.0
|
|
OE1
|
C:GLU243
|
2.4
|
35.0
|
1.0
|
|
O
|
C:ASP247
|
2.4
|
50.6
|
1.0
|
|
OE2
|
C:GLU243
|
2.4
|
36.6
|
1.0
|
|
OG1
|
C:THR250
|
2.4
|
40.1
|
1.0
|
|
OE2
|
C:GLU252
|
2.5
|
36.4
|
1.0
|
|
OE1
|
C:GLU252
|
2.5
|
35.8
|
1.0
|
|
CD
|
C:GLU243
|
2.7
|
34.2
|
1.0
|
|
CD
|
C:GLU252
|
2.9
|
36.6
|
1.0
|
|
C
|
C:THR250
|
2.9
|
41.6
|
1.0
|
|
CG
|
C:ASP245
|
3.1
|
40.5
|
1.0
|
|
OD1
|
C:ASP245
|
3.3
|
45.7
|
1.0
|
|
CB
|
C:THR250
|
3.4
|
39.4
|
1.0
|
|
C
|
C:ASP247
|
3.5
|
49.2
|
1.0
|
|
CA
|
C:THR250
|
3.6
|
40.7
|
1.0
|
|
N
|
C:THR250
|
3.8
|
42.2
|
1.0
|
|
N
|
C:THR251
|
3.9
|
49.4
|
1.0
|
|
CG
|
C:GLU243
|
4.2
|
28.8
|
1.0
|
|
O
|
C:HOH680
|
4.2
|
44.5
|
1.0
|
|
CA
|
C:THR251
|
4.2
|
48.6
|
1.0
|
|
N
|
C:ASP247
|
4.3
|
48.4
|
1.0
|
|
CA
|
C:ASP247
|
4.3
|
48.4
|
1.0
|
|
CB
|
C:ASP245
|
4.4
|
39.8
|
1.0
|
|
CG
|
C:GLU252
|
4.4
|
37.1
|
1.0
|
|
N
|
C:LEU248
|
4.4
|
49.3
|
1.0
|
|
N
|
C:ASP245
|
4.4
|
38.5
|
1.0
|
|
CB
|
C:ASP247
|
4.5
|
50.2
|
1.0
|
|
CA
|
C:LEU248
|
4.5
|
47.5
|
1.0
|
|
N
|
C:GLU252
|
4.6
|
34.6
|
1.0
|
|
CA
|
C:GLU243
|
4.6
|
32.3
|
1.0
|
|
N
|
C:PHE244
|
4.6
|
31.9
|
1.0
|
|
C
|
C:THR251
|
4.7
|
46.5
|
1.0
|
|
C
|
C:LEU248
|
4.7
|
49.1
|
1.0
|
|
CG2
|
C:THR250
|
4.7
|
42.5
|
1.0
|
|
N
|
C:GLY246
|
4.7
|
57.9
|
1.0
|
|
CB
|
C:GLU243
|
4.8
|
32.3
|
1.0
|
|
CA
|
C:ASP245
|
4.8
|
41.9
|
1.0
|
|
C
|
C:ASN249
|
4.9
|
70.2
|
1.0
|
|
C
|
C:GLY246
|
5.0
|
60.7
|
1.0
|
|
C
|
C:ASP245
|
5.0
|
41.8
|
1.0
|
|
O
|
C:LEU248
|
5.0
|
48.2
|
1.0
|
|
Calcium binding site 8 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 8 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 8 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca2005
b:29.5
occ:1.00
|
O
|
C:ARG303
|
2.2
|
37.8
|
1.0
|
|
OD1
|
C:ASN299
|
2.3
|
27.6
|
1.0
|
|
OD1
|
C:ASP297
|
2.3
|
25.3
|
1.0
|
|
O
|
C:HOH1134
|
2.4
|
30.8
|
1.0
|
|
OD2
|
C:ASP305
|
2.5
|
29.9
|
1.0
|
|
OD1
|
C:ASP305
|
2.5
|
30.3
|
1.0
|
|
OD1
|
C:ASP301
|
2.6
|
37.8
|
1.0
|
|
CG
|
C:ASP305
|
2.8
|
32.2
|
1.0
|
|
CG
|
C:ASP301
|
3.3
|
40.4
|
1.0
|
|
C
|
C:ARG303
|
3.4
|
42.1
|
1.0
|
|
OD2
|
C:ASP301
|
3.4
|
41.3
|
1.0
|
|
CG
|
C:ASN299
|
3.4
|
28.4
|
1.0
|
|
CG
|
C:ASP297
|
3.5
|
30.0
|
1.0
|
|
ND2
|
C:ASN299
|
3.9
|
29.9
|
1.0
|
|
CA
|
C:ARG303
|
4.0
|
44.5
|
1.0
|
|
N
|
C:ARG303
|
4.1
|
41.8
|
1.0
|
|
CB
|
C:ARG303
|
4.1
|
43.1
|
1.0
|
|
CB
|
C:ASP297
|
4.1
|
29.8
|
1.0
|
|
CA
|
C:ASP297
|
4.2
|
26.1
|
1.0
|
|
CB
|
C:ASP305
|
4.3
|
28.3
|
1.0
|
|
N
|
C:ASN299
|
4.3
|
27.8
|
1.0
|
|
N
|
C:VAL298
|
4.4
|
25.9
|
1.0
|
|
N
|
C:ASP305
|
4.4
|
30.6
|
1.0
|
|
OD2
|
C:ASP297
|
4.4
|
32.2
|
1.0
|
|
N
|
C:HIS304
|
4.5
|
27.0
|
1.0
|
|
C
|
C:HIS304
|
4.5
|
23.2
|
1.0
|
|
CB
|
C:ASP301
|
4.6
|
39.1
|
1.0
|
|
C
|
C:ASP297
|
4.6
|
25.1
|
1.0
|
|
N
|
C:ASP301
|
4.6
|
39.7
|
1.0
|
|
CD2
|
C:LEU332
|
4.6
|
34.6
|
1.0
|
|
CB
|
C:ASN299
|
4.6
|
27.1
|
1.0
|
|
CA
|
C:ASP305
|
4.8
|
32.2
|
1.0
|
|
CA
|
C:HIS304
|
4.8
|
23.7
|
1.0
|
|
CA
|
C:ASN299
|
4.9
|
30.2
|
1.0
|
|
O
|
C:HIS304
|
4.9
|
27.9
|
1.0
|
|
N
|
C:GLN333
|
5.0
|
20.8
|
1.0
|
|
C
|
C:ASN299
|
5.0
|
31.0
|
1.0
|
|
Calcium binding site 9 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 9 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 9 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca2006
b:24.8
occ:1.00
|
O
|
C:HOH494
|
2.3
|
24.9
|
1.0
|
|
O
|
C:TYR371
|
2.3
|
42.8
|
1.0
|
|
OD2
|
C:ASP365
|
2.4
|
27.8
|
1.0
|
|
OD1
|
C:ASP367
|
2.4
|
30.6
|
1.0
|
|
OD1
|
C:ASP369
|
2.4
|
34.8
|
1.0
|
|
OD2
|
C:ASP373
|
2.5
|
23.7
|
1.0
|
|
OD1
|
C:ASP373
|
2.5
|
20.4
|
1.0
|
|
CG
|
C:ASP373
|
2.8
|
24.6
|
1.0
|
|
CG
|
C:ASP365
|
3.4
|
30.7
|
1.0
|
|
C
|
C:TYR371
|
3.4
|
44.1
|
1.0
|
|
CG
|
C:ASP369
|
3.5
|
37.1
|
1.0
|
|
CG
|
C:ASP367
|
3.5
|
29.9
|
1.0
|
|
OD2
|
C:ASP369
|
3.9
|
35.8
|
1.0
|
|
OD1
|
C:ASP365
|
4.0
|
33.5
|
1.0
|
|
OD2
|
C:ASP367
|
4.0
|
30.3
|
1.0
|
|
N
|
C:TYR371
|
4.2
|
45.8
|
1.0
|
|
CA
|
C:TYR371
|
4.2
|
43.5
|
1.0
|
|
N
|
C:LEU366
|
4.2
|
27.4
|
1.0
|
|
N
|
C:ASP367
|
4.2
|
33.5
|
1.0
|
|
CA
|
C:ASP365
|
4.3
|
29.7
|
1.0
|
|
CB
|
C:TYR371
|
4.3
|
45.0
|
1.0
|
|
CB
|
C:ASP373
|
4.4
|
21.9
|
1.0
|
|
N
|
C:ASP369
|
4.4
|
37.8
|
1.0
|
|
CB
|
C:ASP365
|
4.4
|
30.9
|
1.0
|
|
N
|
C:ASN372
|
4.5
|
31.4
|
1.0
|
|
C
|
C:ASP365
|
4.5
|
31.8
|
1.0
|
|
N
|
C:GLY394
|
4.5
|
25.8
|
1.0
|
|
C
|
C:ASN372
|
4.5
|
26.3
|
1.0
|
|
N
|
C:ARG368
|
4.6
|
55.0
|
1.0
|
|
CA
|
C:ASN372
|
4.6
|
29.2
|
1.0
|
|
CB
|
C:ASP369
|
4.7
|
33.9
|
1.0
|
|
N
|
C:ASP373
|
4.7
|
22.1
|
1.0
|
|
CB
|
C:ASP367
|
4.8
|
28.4
|
1.0
|
|
O
|
C:GLY394
|
4.8
|
27.3
|
1.0
|
|
CD2
|
C:LEU393
|
4.8
|
24.3
|
1.0
|
|
O
|
C:ASN372
|
4.8
|
24.6
|
1.0
|
|
O
|
C:HOH863
|
4.8
|
37.9
|
1.0
|
|
CA
|
C:ASP367
|
4.9
|
35.3
|
1.0
|
|
C
|
C:ASP367
|
5.0
|
35.4
|
1.0
|
|
CB
|
C:LEU393
|
5.0
|
24.1
|
1.0
|
|
Calcium binding site 10 out
of 12 in 3t3p
Go back to
Calcium Binding Sites List in 3t3p
Calcium binding site 10 out
of 12 in the A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 10 of A Novel High Affinity Integrin ALPHAIIBBETA3 Receptor Antagonist That Unexpectedly Displaces MG2+ From the BETA3 Midas within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca2007
b:25.7
occ:1.00
|
O
|
C:TYR432
|
2.3
|
23.7
|
1.0
|
|
OD1
|
C:ASP428
|
2.3
|
20.8
|
1.0
|
|
OD1
|
C:ASN430
|
2.4
|
33.9
|
1.0
|
|
OD2
|
C:ASP434
|
2.4
|
22.7
|
1.0
|
|
OD1
|
C:ASP426
|
2.5
|
23.3
|
1.0
|
|
OD1
|
C:ASP434
|
2.5
|
23.2
|
1.0
|
|
O
|
C:HOH478
|
2.5
|
17.1
|
1.0
|
|
CG
|
C:ASP434
|
2.8
|
26.4
|
1.0
|
|
CG
|
C:ASN430
|
3.4
|
30.3
|
1.0
|
|
CG
|
C:ASP428
|
3.4
|
26.9
|
1.0
|
|
C
|
C:TYR432
|
3.4
|
31.5
|
1.0
|
|
CG
|
C:ASP426
|
3.5
|
29.8
|
1.0
|
|
OD2
|
C:ASP428
|
3.8
|
30.7
|
1.0
|
|
N
|
C:TYR432
|
4.1
|
26.0
|
1.0
|
|
ND2
|
C:ASN430
|
4.1
|
27.7
|
1.0
|
|
CA
|
C:TYR432
|
4.1
|
28.2
|
1.0
|
|
CA
|
C:ASP426
|
4.2
|
26.3
|
1.0
|
|
O
|
C:ALA450
|
4.2
|
23.4
|
1.0
|
|
N
|
C:ASN430
|
4.3
|
29.5
|
1.0
|
|
CB
|
C:ASP434
|
4.3
|
19.5
|
1.0
|
|
OD2
|
C:ASP426
|
4.3
|
33.9
|
1.0
|
|
CB
|
C:TYR432
|
4.3
|
29.1
|
1.0
|
|
CB
|
C:ASP426
|
4.3
|
26.0
|
1.0
|
|
CB
|
C:ASN430
|
4.3
|
30.3
|
1.0
|
|
N
|
C:ASP428
|
4.4
|
23.9
|
1.0
|
|
N
|
C:ILE427
|
4.4
|
21.8
|
1.0
|
|
C
|
C:ASP426
|
4.5
|
28.0
|
1.0
|
|
N
|
C:PRO433
|
4.5
|
22.1
|
1.0
|
|
N
|
C:ALA450
|
4.5
|
17.9
|
1.0
|
|
N
|
C:ASP434
|
4.6
|
16.9
|
1.0
|
|
C
|
C:PRO433
|
4.6
|
22.4
|
1.0
|
|
CB
|
C:ASP428
|
4.7
|
27.2
|
1.0
|
|
N
|
C:ASP429
|
4.7
|
44.6
|
1.0
|
|
CA
|
C:ASN430
|
4.7
|
31.1
|
1.0
|
|
CA
|
C:PRO433
|
4.8
|
26.0
|
1.0
|
|
CA
|
C:ASP434
|
4.9
|
17.6
|
1.0
|
|
CA
|
C:ASP428
|
4.9
|
28.2
|
1.0
|
|
CB
|
C:ALA450
|
4.9
|
17.9
|
1.0
|
|
C
|
C:ASP428
|
4.9
|
29.4
|
1.0
|
|
N
|
C:GLY431
|
4.9
|
32.5
|
1.0
|
|
C
|
C:ASN430
|
5.0
|
29.0
|
1.0
|
|
Reference:
J.Zhu,
W.S.Choi,
J.G.Mccoy,
A.Negri,
J.Zhu,
S.Naini,
J.Li,
M.Shen,
W.Huang,
D.Bougie,
M.Rasmussen,
R.Aster,
C.J.Thomas,
M.Filizola,
T.A.Springer,
B.S.Coller.
Structure-Guided Design of A High-Affinity Platelet Integrin ALPHAIIBBETA3 Receptor Antagonist That Disrupts MG2+ Binding to the Midas Sci Transl Med V. 4 5RA32 2012.
ISSN: ISSN 1946-6234
PubMed: 22422993
DOI: 10.1126/SCITRANSLMED.3003576
Page generated: Sat Jul 13 19:31:41 2024
|
