Calcium in PDB 6r2d: Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
Enzymatic activity of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
All present enzymatic activity of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase:
1.2.4.2;
2.2.1.5;
2.3.1.61;
4.1.1.71;
Protein crystallography data
The structure of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase, PDB code: 6r2d
was solved by
T.Wagner,
P.M.Alzari,
M.Bellinzoni,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
33.44 /
2.30
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
80.840,
83.730,
160.570,
99.52,
98.94,
100.81
|
R / Rfree (%)
|
21.7 /
24.2
|
Other elements in 6r2d:
The structure of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
(pdb code 6r2d). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the
Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase, PDB code: 6r2d:
Jump to Calcium binding site number:
1;
2;
3;
4;
Calcium binding site 1 out
of 4 in 6r2d
Go back to
Calcium Binding Sites List in 6r2d
Calcium binding site 1 out
of 4 in the Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca2003
b:54.4
occ:1.00
|
O
|
A:ILE1060
|
2.3
|
58.1
|
1.0
|
O
|
A:HIS1055
|
2.4
|
50.6
|
1.0
|
O
|
A:HOH2120
|
2.4
|
58.1
|
1.0
|
OD1
|
A:ASP1058
|
2.5
|
62.9
|
1.0
|
OD1
|
A:ASP1004
|
2.5
|
53.0
|
1.0
|
OD2
|
A:ASP1004
|
2.5
|
60.8
|
1.0
|
O
|
A:HOH2285
|
2.6
|
60.1
|
1.0
|
CG
|
A:ASP1004
|
2.8
|
53.8
|
1.0
|
CG
|
A:ASP1058
|
3.4
|
63.2
|
1.0
|
C
|
A:ILE1060
|
3.5
|
59.1
|
1.0
|
C
|
A:HIS1055
|
3.5
|
51.8
|
1.0
|
OD2
|
A:ASP1058
|
3.5
|
67.8
|
1.0
|
ND1
|
A:HIS1055
|
3.9
|
51.7
|
1.0
|
CE1
|
A:HIS1055
|
4.0
|
49.9
|
1.0
|
N
|
A:ILE1060
|
4.0
|
60.4
|
1.0
|
CA
|
A:HIS1055
|
4.2
|
47.7
|
1.0
|
CG
|
A:HIS1055
|
4.2
|
50.4
|
1.0
|
CA
|
A:ILE1060
|
4.2
|
59.5
|
1.0
|
NE2
|
A:HIS1055
|
4.3
|
49.9
|
1.0
|
CB
|
A:ASP1004
|
4.3
|
43.8
|
1.0
|
CD2
|
A:HIS1055
|
4.4
|
50.7
|
1.0
|
N
|
A:GLN1061
|
4.5
|
52.2
|
1.0
|
CB
|
A:ILE1060
|
4.5
|
63.5
|
1.0
|
O
|
A:HOH2143
|
4.5
|
48.5
|
1.0
|
N
|
A:GLY1056
|
4.6
|
49.0
|
1.0
|
CA
|
A:GLN1061
|
4.7
|
50.7
|
1.0
|
N
|
A:ARG1062
|
4.7
|
46.2
|
1.0
|
CB
|
A:ASP1058
|
4.8
|
58.0
|
1.0
|
O
|
A:HOH2259
|
4.8
|
53.0
|
1.0
|
O
|
A:HOH2288
|
4.8
|
58.2
|
1.0
|
N
|
A:GLY1059
|
4.8
|
60.0
|
1.0
|
NE2
|
A:GLN1061
|
4.8
|
93.8
|
1.0
|
CB
|
A:HIS1055
|
4.8
|
47.5
|
1.0
|
CA
|
A:GLY1056
|
4.9
|
49.0
|
1.0
|
O
|
A:ARG1062
|
4.9
|
45.0
|
1.0
|
N
|
A:ASP1058
|
5.0
|
57.0
|
1.0
|
|
Calcium binding site 2 out
of 4 in 6r2d
Go back to
Calcium Binding Sites List in 6r2d
Calcium binding site 2 out
of 4 in the Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca2003
b:60.4
occ:1.00
|
O
|
B:HIS1055
|
2.3
|
49.4
|
1.0
|
O
|
B:ILE1060
|
2.4
|
58.2
|
1.0
|
OD1
|
B:ASP1058
|
2.5
|
55.1
|
1.0
|
OD2
|
B:ASP1004
|
2.5
|
64.2
|
1.0
|
O
|
B:HOH2319
|
2.6
|
50.9
|
1.0
|
O
|
B:HOH2193
|
2.6
|
46.5
|
1.0
|
OD1
|
B:ASP1004
|
2.6
|
51.2
|
1.0
|
CG
|
B:ASP1004
|
2.9
|
53.6
|
1.0
|
CG
|
B:ASP1058
|
3.3
|
57.7
|
1.0
|
C
|
B:HIS1055
|
3.4
|
51.1
|
1.0
|
OD2
|
B:ASP1058
|
3.5
|
59.8
|
1.0
|
C
|
B:ILE1060
|
3.5
|
58.1
|
1.0
|
ND1
|
B:HIS1055
|
3.9
|
51.8
|
1.0
|
CE1
|
B:HIS1055
|
4.0
|
50.8
|
1.0
|
N
|
B:ILE1060
|
4.1
|
56.9
|
1.0
|
CA
|
B:HIS1055
|
4.1
|
46.3
|
1.0
|
CG
|
B:HIS1055
|
4.2
|
49.9
|
1.0
|
CA
|
B:ILE1060
|
4.3
|
56.6
|
1.0
|
CB
|
B:ASP1004
|
4.4
|
46.4
|
1.0
|
NE2
|
B:HIS1055
|
4.4
|
51.0
|
1.0
|
N
|
B:GLY1056
|
4.5
|
50.2
|
1.0
|
CD2
|
B:HIS1055
|
4.5
|
51.5
|
1.0
|
N
|
B:GLN1061
|
4.6
|
53.0
|
1.0
|
O
|
B:HOH2108
|
4.6
|
52.2
|
1.0
|
CB
|
B:ILE1060
|
4.7
|
60.5
|
1.0
|
CA
|
B:GLN1061
|
4.7
|
52.5
|
1.0
|
CA
|
B:GLY1056
|
4.7
|
51.0
|
1.0
|
N
|
B:ARG1062
|
4.8
|
49.3
|
1.0
|
CB
|
B:ASP1058
|
4.8
|
53.4
|
1.0
|
O
|
B:HOH2284
|
4.8
|
57.2
|
1.0
|
NE2
|
B:GLN1061
|
4.8
|
58.4
|
1.0
|
N
|
B:GLY1059
|
4.8
|
56.8
|
1.0
|
CB
|
B:HIS1055
|
4.8
|
46.3
|
1.0
|
N
|
B:ASP1058
|
4.9
|
52.4
|
1.0
|
C
|
B:GLY1056
|
5.0
|
55.9
|
1.0
|
O
|
B:ARG1062
|
5.0
|
50.6
|
1.0
|
O
|
B:ARG1054
|
5.0
|
50.2
|
1.0
|
|
Calcium binding site 3 out
of 4 in 6r2d
Go back to
Calcium Binding Sites List in 6r2d
Calcium binding site 3 out
of 4 in the Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca2003
b:51.9
occ:1.00
|
O
|
C:HOH2155
|
2.2
|
51.6
|
1.0
|
O
|
C:ILE1060
|
2.3
|
60.0
|
1.0
|
O
|
C:HIS1055
|
2.3
|
53.6
|
1.0
|
OD2
|
C:ASP1004
|
2.5
|
66.0
|
1.0
|
OD1
|
C:ASP1058
|
2.5
|
67.6
|
1.0
|
OD1
|
C:ASP1004
|
2.5
|
60.4
|
1.0
|
O
|
C:HOH2316
|
2.6
|
56.8
|
1.0
|
CG
|
C:ASP1004
|
2.8
|
59.8
|
1.0
|
CG
|
C:ASP1058
|
3.4
|
66.8
|
1.0
|
C
|
C:ILE1060
|
3.5
|
61.7
|
1.0
|
C
|
C:HIS1055
|
3.5
|
53.5
|
1.0
|
OD2
|
C:ASP1058
|
3.6
|
71.4
|
1.0
|
ND1
|
C:HIS1055
|
3.9
|
53.6
|
1.0
|
CE1
|
C:HIS1055
|
4.0
|
52.4
|
1.0
|
N
|
C:ILE1060
|
4.0
|
62.6
|
1.0
|
CA
|
C:HIS1055
|
4.2
|
50.2
|
1.0
|
CG
|
C:HIS1055
|
4.2
|
52.2
|
1.0
|
CA
|
C:ILE1060
|
4.2
|
61.6
|
1.0
|
NE2
|
C:HIS1055
|
4.3
|
52.5
|
1.0
|
CB
|
C:ASP1004
|
4.3
|
48.4
|
1.0
|
CD2
|
C:HIS1055
|
4.4
|
53.0
|
1.0
|
N
|
C:GLN1061
|
4.5
|
55.6
|
1.0
|
O
|
C:HOH2187
|
4.5
|
54.9
|
1.0
|
O
|
C:HOH2174
|
4.6
|
51.5
|
1.0
|
N
|
C:GLY1056
|
4.6
|
51.3
|
1.0
|
CB
|
C:ILE1060
|
4.6
|
64.9
|
1.0
|
CA
|
C:GLN1061
|
4.7
|
54.0
|
1.0
|
N
|
C:ARG1062
|
4.7
|
48.7
|
1.0
|
N
|
C:GLY1059
|
4.8
|
61.6
|
1.0
|
CB
|
C:ASP1058
|
4.8
|
59.2
|
1.0
|
CA
|
C:GLY1056
|
4.8
|
52.3
|
1.0
|
CB
|
C:HIS1055
|
4.8
|
49.6
|
1.0
|
O
|
C:HOH2251
|
4.9
|
67.6
|
1.0
|
NE2
|
C:GLN1061
|
4.9
|
83.5
|
1.0
|
O
|
C:ARG1062
|
5.0
|
49.3
|
1.0
|
N
|
C:ASP1058
|
5.0
|
57.4
|
1.0
|
|
Calcium binding site 4 out
of 4 in 6r2d
Go back to
Calcium Binding Sites List in 6r2d
Calcium binding site 4 out
of 4 in the Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 4 of Crystal Structure of the Suca Domain of Mycobacterium Smegmatis Kgd After Soaking with Succinylphosphonate Phosphonoethyl Ester, Followed By Temperature Increase within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca2003
b:58.1
occ:1.00
|
O
|
D:ILE1060
|
2.3
|
61.3
|
1.0
|
O
|
D:HOH2292
|
2.3
|
56.8
|
1.0
|
O
|
D:HIS1055
|
2.3
|
52.6
|
1.0
|
OD1
|
D:ASP1058
|
2.4
|
58.1
|
1.0
|
OD2
|
D:ASP1004
|
2.5
|
62.5
|
1.0
|
OD1
|
D:ASP1004
|
2.6
|
54.1
|
1.0
|
CG
|
D:ASP1004
|
2.9
|
55.6
|
1.0
|
CG
|
D:ASP1058
|
3.4
|
59.7
|
1.0
|
C
|
D:ILE1060
|
3.4
|
60.9
|
1.0
|
C
|
D:HIS1055
|
3.5
|
52.8
|
1.0
|
OD2
|
D:ASP1058
|
3.6
|
61.3
|
1.0
|
N
|
D:ILE1060
|
3.9
|
60.5
|
1.0
|
ND1
|
D:HIS1055
|
4.1
|
50.7
|
1.0
|
CE1
|
D:HIS1055
|
4.1
|
49.6
|
1.0
|
CA
|
D:ILE1060
|
4.2
|
60.3
|
1.0
|
CA
|
D:HIS1055
|
4.2
|
48.0
|
1.0
|
CG
|
D:HIS1055
|
4.3
|
49.5
|
1.0
|
CB
|
D:ASP1004
|
4.4
|
48.8
|
1.0
|
NE2
|
D:HIS1055
|
4.4
|
49.9
|
1.0
|
N
|
D:GLN1061
|
4.5
|
55.0
|
1.0
|
CD2
|
D:HIS1055
|
4.5
|
50.5
|
1.0
|
N
|
D:GLY1056
|
4.5
|
50.3
|
1.0
|
O
|
D:HOH2118
|
4.5
|
52.4
|
1.0
|
CB
|
D:ILE1060
|
4.6
|
64.2
|
1.0
|
CA
|
D:GLN1061
|
4.7
|
54.2
|
1.0
|
O
|
D:HOH2206
|
4.7
|
54.3
|
1.0
|
N
|
D:GLY1059
|
4.7
|
58.3
|
1.0
|
NE2
|
D:GLN1061
|
4.7
|
77.1
|
1.0
|
CA
|
D:GLY1056
|
4.8
|
50.4
|
1.0
|
CB
|
D:ASP1058
|
4.8
|
57.4
|
1.0
|
N
|
D:ARG1062
|
4.8
|
49.4
|
1.0
|
N
|
D:ASP1058
|
4.9
|
55.4
|
1.0
|
CB
|
D:HIS1055
|
4.9
|
47.2
|
1.0
|
C
|
D:GLY1059
|
5.0
|
65.4
|
1.0
|
C
|
D:GLY1056
|
5.0
|
55.5
|
1.0
|
|
Reference:
T.Wagner,
A.Boyko,
P.M.Alzari,
V.I.Bunik,
M.Bellinzoni.
Conformational Transitions in the Active Site of Mycobacterial 2-Oxoglutarate Dehydrogenase Upon Binding Phosphonate Analogues of 2-Oxoglutarate: From A Michaelis-Like Complex to Thdp Adducts. J.Struct.Biol. V. 208 182 2019.
ISSN: ESSN 1095-8657
PubMed: 31476368
DOI: 10.1016/J.JSB.2019.08.012
Page generated: Tue Jul 16 14:12:29 2024
|