Calcium in PDB 5a3o: Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
Protein crystallography data
The structure of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom, PDB code: 5a3o
was solved by
R.Sommer,
D.Hauck,
A.Varrot,
A.Audfray,
A.Imberty,
A.Titz,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
39.25 /
1.60
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
44.954,
51.111,
52.348,
101.80,
99.40,
115.95
|
R / Rfree (%)
|
16.71 /
20.435
|
Other elements in 5a3o:
The structure of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
(pdb code 5a3o). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the
Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom, PDB code: 5a3o:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Calcium binding site 1 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 1 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
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 Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca199
b:6.1
occ:1.00
|
OD1
|
A:ASP101
|
2.3
|
6.0
|
1.0
|
OD1
|
A:ASP99
|
2.4
|
7.9
|
1.0
|
O3
|
A:MMA201
|
2.4
|
7.2
|
1.0
|
OD2
|
A:ASP104
|
2.4
|
5.8
|
1.0
|
OE2
|
A:GLU95
|
2.5
|
5.5
|
1.0
|
OE1
|
A:GLU95
|
2.5
|
6.3
|
1.0
|
O4
|
A:MMA201
|
2.7
|
8.3
|
1.0
|
OD1
|
A:ASP104
|
2.7
|
6.1
|
1.0
|
CD
|
A:GLU95
|
2.8
|
5.7
|
1.0
|
CG
|
A:ASP104
|
2.9
|
5.2
|
1.0
|
CG
|
A:ASP99
|
3.3
|
8.0
|
1.0
|
CG
|
A:ASP101
|
3.4
|
6.3
|
1.0
|
C4
|
A:MMA201
|
3.4
|
7.9
|
1.0
|
C3
|
A:MMA201
|
3.4
|
7.6
|
1.0
|
CA
|
A:CA200
|
3.7
|
6.3
|
1.0
|
OD2
|
A:ASP99
|
3.7
|
8.1
|
1.0
|
OD1
|
A:ASP96
|
3.9
|
6.5
|
1.0
|
OD2
|
A:ASP101
|
3.9
|
5.9
|
1.0
|
O
|
A:HOH2159
|
4.0
|
8.9
|
1.0
|
N
|
A:ASP101
|
4.1
|
7.3
|
1.0
|
CG
|
A:GLU95
|
4.3
|
5.4
|
1.0
|
CB
|
A:ASP104
|
4.4
|
5.0
|
1.0
|
N
|
A:TYR102
|
4.4
|
5.9
|
1.0
|
CB
|
A:ASP101
|
4.4
|
6.5
|
1.0
|
N
|
A:ASN100
|
4.5
|
8.3
|
1.0
|
N
|
A:ASP96
|
4.6
|
6.0
|
1.0
|
CA
|
A:ASP101
|
4.6
|
6.7
|
1.0
|
N
|
A:GLY97
|
4.7
|
7.5
|
1.0
|
C2
|
A:MMA201
|
4.7
|
7.3
|
1.0
|
CB
|
A:ASP99
|
4.7
|
8.4
|
1.0
|
OD1
|
A:ASN103
|
4.7
|
5.3
|
1.0
|
O2
|
A:MMA201
|
4.7
|
6.5
|
1.0
|
CA
|
A:GLU95
|
4.7
|
5.6
|
1.0
|
N
|
A:ASP99
|
4.8
|
8.5
|
1.0
|
CG
|
A:ASP96
|
4.8
|
6.5
|
1.0
|
C5
|
A:MMA201
|
4.8
|
7.9
|
1.0
|
C
|
A:ASP101
|
4.9
|
6.4
|
1.0
|
C
|
A:ASP99
|
5.0
|
8.5
|
1.0
|
CA
|
A:GLY97
|
5.0
|
7.7
|
1.0
|
CA
|
A:ASP99
|
5.0
|
8.4
|
1.0
|
CB
|
A:GLU95
|
5.0
|
5.4
|
1.0
|
|
Calcium binding site 2 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 2 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
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 Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca200
b:6.3
occ:1.00
|
O
|
A:ASN21
|
2.3
|
5.7
|
1.0
|
OD1
|
A:ASN103
|
2.3
|
5.3
|
1.0
|
OD1
|
A:ASP104
|
2.3
|
6.1
|
1.0
|
OD2
|
A:ASP101
|
2.4
|
5.9
|
1.0
|
O
|
B:GLY114
|
2.4
|
7.1
|
1.0
|
O2
|
A:MMA201
|
2.5
|
6.5
|
1.0
|
O3
|
A:MMA201
|
2.5
|
7.2
|
1.0
|
OD1
|
A:ASP101
|
3.0
|
6.0
|
1.0
|
CG
|
A:ASP101
|
3.0
|
6.3
|
1.0
|
CG
|
A:ASN103
|
3.4
|
5.2
|
1.0
|
C2
|
A:MMA201
|
3.4
|
7.3
|
1.0
|
C
|
B:GLY114
|
3.4
|
7.2
|
1.0
|
C3
|
A:MMA201
|
3.4
|
7.6
|
1.0
|
C
|
A:ASN21
|
3.5
|
5.6
|
1.0
|
CG
|
A:ASP104
|
3.6
|
5.2
|
1.0
|
OXT
|
B:GLY114
|
3.7
|
7.4
|
1.0
|
CA
|
A:CA199
|
3.7
|
6.1
|
1.0
|
ND2
|
A:ASN103
|
3.7
|
5.1
|
1.0
|
C4
|
A:MMA201
|
4.0
|
7.9
|
1.0
|
CA
|
A:ASP104
|
4.1
|
4.8
|
1.0
|
CB
|
A:ASN21
|
4.2
|
5.6
|
1.0
|
N
|
A:ASP104
|
4.3
|
4.7
|
1.0
|
CA
|
A:SER22
|
4.3
|
6.0
|
1.0
|
N
|
A:SER22
|
4.4
|
5.8
|
1.0
|
OD2
|
A:ASP104
|
4.4
|
5.8
|
1.0
|
O
|
A:HOH2168
|
4.4
|
14.0
|
1.0
|
C
|
A:ASN103
|
4.4
|
5.2
|
1.0
|
CB
|
A:ASP104
|
4.5
|
5.0
|
1.0
|
CB
|
A:ASP101
|
4.5
|
6.5
|
1.0
|
CA
|
A:ASN21
|
4.5
|
5.6
|
1.0
|
O
|
A:HOH2163
|
4.5
|
25.1
|
1.0
|
OD2
|
A:ASP99
|
4.5
|
8.1
|
1.0
|
CB
|
A:SER22
|
4.6
|
6.0
|
1.0
|
O4
|
A:MMA201
|
4.7
|
8.3
|
1.0
|
CB
|
A:ASN103
|
4.7
|
5.2
|
1.0
|
O
|
A:ASN103
|
4.7
|
5.3
|
1.0
|
C1
|
A:MMA201
|
4.8
|
7.4
|
1.0
|
CA
|
B:GLY114
|
4.8
|
7.2
|
1.0
|
N
|
A:ASN103
|
4.9
|
5.7
|
1.0
|
CA
|
A:ASN103
|
4.9
|
5.3
|
1.0
|
OD1
|
A:ASP99
|
5.0
|
7.9
|
1.0
|
|
Calcium binding site 3 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 3 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
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 Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca199
b:7.3
occ:1.00
|
OD1
|
B:ASP99
|
2.4
|
8.2
|
1.0
|
OD1
|
B:ASP101
|
2.4
|
6.4
|
1.0
|
OD2
|
B:ASP104
|
2.4
|
6.3
|
1.0
|
OE2
|
B:GLU95
|
2.4
|
6.5
|
1.0
|
OE1
|
B:GLU95
|
2.4
|
6.7
|
1.0
|
O3
|
B:MMA201
|
2.5
|
7.2
|
1.0
|
O4
|
B:MMA201
|
2.6
|
6.8
|
1.0
|
OD1
|
B:ASP104
|
2.6
|
6.1
|
1.0
|
CD
|
B:GLU95
|
2.8
|
6.6
|
1.0
|
CG
|
B:ASP104
|
2.8
|
5.8
|
1.0
|
CG
|
B:ASP99
|
3.4
|
8.6
|
1.0
|
CG
|
B:ASP101
|
3.4
|
7.2
|
1.0
|
C4
|
B:MMA201
|
3.4
|
7.5
|
1.0
|
C3
|
B:MMA201
|
3.5
|
7.5
|
1.0
|
CA
|
B:CA200
|
3.7
|
6.8
|
1.0
|
OD2
|
B:ASP99
|
3.7
|
8.5
|
1.0
|
OD2
|
B:ASP101
|
3.9
|
7.3
|
1.0
|
O
|
B:HOH2139
|
4.0
|
7.6
|
1.0
|
OD1
|
B:ASP96
|
4.1
|
7.1
|
1.0
|
N
|
B:ASP101
|
4.2
|
8.3
|
1.0
|
CG
|
B:GLU95
|
4.3
|
6.4
|
1.0
|
CB
|
B:ASP104
|
4.4
|
5.4
|
1.0
|
N
|
B:TYR102
|
4.4
|
6.7
|
1.0
|
N
|
B:ASN100
|
4.5
|
9.7
|
1.0
|
CB
|
B:ASP101
|
4.6
|
7.3
|
1.0
|
N
|
B:ASP96
|
4.6
|
6.3
|
1.0
|
N
|
B:GLY97
|
4.6
|
6.9
|
1.0
|
OD1
|
B:ASN103
|
4.6
|
5.9
|
1.0
|
C2
|
B:MMA201
|
4.7
|
7.5
|
1.0
|
CA
|
B:ASP101
|
4.7
|
7.8
|
1.0
|
CA
|
B:GLU95
|
4.7
|
6.2
|
1.0
|
CB
|
B:ASP99
|
4.7
|
8.7
|
1.0
|
N
|
B:ASP99
|
4.8
|
9.0
|
1.0
|
O2
|
B:MMA201
|
4.8
|
7.1
|
1.0
|
C5
|
B:MMA201
|
4.9
|
7.7
|
1.0
|
CA
|
B:GLY97
|
4.9
|
6.7
|
1.0
|
CB
|
B:GLU95
|
4.9
|
6.3
|
1.0
|
CG
|
B:ASP96
|
5.0
|
6.9
|
1.0
|
C
|
B:ASP101
|
5.0
|
7.0
|
1.0
|
|
Calcium binding site 4 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 4 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
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 Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca200
b:6.8
occ:1.00
|
OD1
|
B:ASN103
|
2.2
|
5.9
|
1.0
|
OD1
|
B:ASP104
|
2.4
|
6.1
|
1.0
|
O
|
B:ASN21
|
2.4
|
4.8
|
1.0
|
O
|
A:GLY114
|
2.4
|
6.2
|
1.0
|
OD2
|
B:ASP101
|
2.4
|
7.3
|
1.0
|
O3
|
B:MMA201
|
2.5
|
7.2
|
1.0
|
O2
|
B:MMA201
|
2.6
|
7.1
|
1.0
|
OD1
|
B:ASP101
|
3.1
|
6.4
|
1.0
|
CG
|
B:ASP101
|
3.1
|
7.2
|
1.0
|
CG
|
B:ASN103
|
3.3
|
5.5
|
1.0
|
C
|
A:GLY114
|
3.4
|
6.4
|
1.0
|
C2
|
B:MMA201
|
3.4
|
7.5
|
1.0
|
C3
|
B:MMA201
|
3.5
|
7.5
|
1.0
|
C
|
B:ASN21
|
3.6
|
5.0
|
1.0
|
CG
|
B:ASP104
|
3.6
|
5.8
|
1.0
|
OXT
|
A:GLY114
|
3.6
|
7.0
|
1.0
|
ND2
|
B:ASN103
|
3.6
|
5.7
|
1.0
|
CA
|
B:CA199
|
3.7
|
7.3
|
1.0
|
C4
|
B:MMA201
|
4.0
|
7.5
|
1.0
|
CB
|
B:ASN21
|
4.1
|
5.0
|
1.0
|
CA
|
B:ASP104
|
4.2
|
5.2
|
1.0
|
N
|
B:ASP104
|
4.3
|
5.0
|
1.0
|
OD2
|
B:ASP99
|
4.4
|
8.5
|
1.0
|
OD2
|
B:ASP104
|
4.4
|
6.3
|
1.0
|
O
|
A:HOH2173
|
4.4
|
12.1
|
1.0
|
CA
|
B:SER22
|
4.4
|
5.5
|
1.0
|
N
|
B:SER22
|
4.4
|
5.0
|
1.0
|
C
|
B:ASN103
|
4.4
|
5.2
|
1.0
|
CB
|
B:ASP104
|
4.5
|
5.4
|
1.0
|
CA
|
B:ASN21
|
4.5
|
4.9
|
1.0
|
O4
|
B:MMA201
|
4.5
|
6.8
|
1.0
|
CB
|
B:ASP101
|
4.5
|
7.3
|
1.0
|
CB
|
B:ASN103
|
4.6
|
5.4
|
1.0
|
O
|
B:HOH2142
|
4.7
|
20.9
|
1.0
|
CB
|
B:SER22
|
4.7
|
5.5
|
1.0
|
CA
|
A:GLY114
|
4.8
|
6.6
|
1.0
|
C1
|
B:MMA201
|
4.8
|
7.5
|
1.0
|
O
|
B:ASN103
|
4.8
|
5.1
|
1.0
|
N
|
B:ASN103
|
4.9
|
5.8
|
1.0
|
OD1
|
B:ASP99
|
4.9
|
8.2
|
1.0
|
CA
|
B:ASN103
|
4.9
|
5.3
|
1.0
|
|
Calcium binding site 5 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 5 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 5 of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca199
b:7.2
occ:1.00
|
OD1
|
C:ASP101
|
2.3
|
7.1
|
1.0
|
OD1
|
C:ASP99
|
2.4
|
9.3
|
1.0
|
OD2
|
C:ASP104
|
2.4
|
6.5
|
1.0
|
OE1
|
C:GLU95
|
2.5
|
7.8
|
1.0
|
O3
|
C:MMA201
|
2.5
|
7.8
|
1.0
|
OD1
|
C:ASP104
|
2.5
|
6.2
|
1.0
|
OE2
|
C:GLU95
|
2.6
|
7.5
|
1.0
|
O4
|
C:MMA201
|
2.6
|
7.9
|
1.0
|
CG
|
C:ASP104
|
2.8
|
6.1
|
1.0
|
CD
|
C:GLU95
|
2.9
|
7.2
|
1.0
|
C4
|
C:MMA201
|
3.3
|
8.2
|
1.0
|
CG
|
C:ASP101
|
3.4
|
7.7
|
1.0
|
C3
|
C:MMA201
|
3.4
|
8.4
|
1.0
|
CG
|
C:ASP99
|
3.4
|
10.2
|
1.0
|
CA
|
C:CA200
|
3.6
|
6.6
|
1.0
|
OD2
|
C:ASP99
|
3.7
|
9.1
|
1.0
|
OD2
|
C:ASP101
|
3.9
|
7.8
|
1.0
|
OD1
|
C:ASP96
|
4.0
|
7.7
|
1.0
|
N
|
C:ASP101
|
4.0
|
9.6
|
1.0
|
O
|
C:HOH2150
|
4.0
|
11.0
|
1.0
|
CB
|
C:ASP104
|
4.3
|
5.7
|
1.0
|
CG
|
C:GLU95
|
4.4
|
7.1
|
1.0
|
N
|
C:TYR102
|
4.4
|
7.8
|
1.0
|
CB
|
C:ASP101
|
4.5
|
8.0
|
1.0
|
N
|
C:ASN100
|
4.5
|
10.0
|
1.0
|
N
|
C:ASP96
|
4.6
|
7.2
|
1.0
|
CA
|
C:ASP101
|
4.6
|
8.3
|
1.0
|
OD1
|
C:ASN103
|
4.7
|
6.4
|
1.0
|
N
|
C:ASP99
|
4.7
|
10.7
|
1.0
|
N
|
C:GLY97
|
4.7
|
9.4
|
1.0
|
CB
|
C:ASP99
|
4.7
|
10.4
|
1.0
|
C5
|
C:MMA201
|
4.8
|
8.3
|
1.0
|
C2
|
C:MMA201
|
4.8
|
8.1
|
1.0
|
CA
|
C:GLU95
|
4.8
|
6.8
|
1.0
|
O2
|
C:MMA201
|
4.8
|
7.9
|
1.0
|
CG
|
C:ASP96
|
4.9
|
7.7
|
1.0
|
C
|
C:ASP101
|
4.9
|
8.0
|
1.0
|
C
|
C:ASP99
|
5.0
|
10.6
|
1.0
|
|
Calcium binding site 6 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 6 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 6 of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca200
b:6.6
occ:1.00
|
OD1
|
C:ASN103
|
2.3
|
6.4
|
1.0
|
OD2
|
C:ASP101
|
2.4
|
7.8
|
1.0
|
OD1
|
C:ASP104
|
2.4
|
6.2
|
1.0
|
O
|
C:ASN21
|
2.4
|
6.8
|
1.0
|
O
|
D:GLY114
|
2.4
|
7.3
|
1.0
|
O3
|
C:MMA201
|
2.5
|
7.8
|
1.0
|
O2
|
C:MMA201
|
2.6
|
7.9
|
1.0
|
OD1
|
C:ASP101
|
3.0
|
7.1
|
1.0
|
CG
|
C:ASP101
|
3.1
|
7.7
|
1.0
|
C3
|
C:MMA201
|
3.2
|
8.4
|
1.0
|
CG
|
C:ASN103
|
3.3
|
6.3
|
1.0
|
C
|
D:GLY114
|
3.5
|
7.9
|
1.0
|
C2
|
C:MMA201
|
3.5
|
8.1
|
1.0
|
C
|
C:ASN21
|
3.6
|
7.1
|
1.0
|
CG
|
C:ASP104
|
3.6
|
6.1
|
1.0
|
CA
|
C:CA199
|
3.6
|
7.2
|
1.0
|
ND2
|
C:ASN103
|
3.7
|
6.2
|
1.0
|
OXT
|
D:GLY114
|
3.7
|
7.7
|
1.0
|
C4
|
C:MMA201
|
3.8
|
8.2
|
1.0
|
CB
|
C:ASN21
|
4.1
|
6.5
|
1.0
|
CA
|
C:ASP104
|
4.2
|
5.6
|
1.0
|
N
|
C:ASP104
|
4.3
|
5.5
|
1.0
|
O
|
C:HOH2159
|
4.4
|
13.3
|
1.0
|
OD2
|
C:ASP104
|
4.4
|
6.5
|
1.0
|
CB
|
C:ASP104
|
4.4
|
5.7
|
1.0
|
C
|
C:ASN103
|
4.4
|
5.7
|
1.0
|
CB
|
C:ASP101
|
4.5
|
8.0
|
1.0
|
N
|
C:SER22
|
4.5
|
7.5
|
1.0
|
O4
|
C:MMA201
|
4.5
|
7.9
|
1.0
|
CA
|
C:SER22
|
4.5
|
8.3
|
1.0
|
CA
|
C:ASN21
|
4.5
|
6.4
|
1.0
|
OD2
|
C:ASP99
|
4.5
|
9.1
|
1.0
|
O
|
C:HOH2155
|
4.6
|
28.9
|
1.0
|
CB
|
C:ASN103
|
4.7
|
6.0
|
1.0
|
CB
|
C:SER22
|
4.8
|
8.3
|
1.0
|
O
|
C:ASN103
|
4.8
|
5.2
|
1.0
|
C1
|
C:MMA201
|
4.8
|
8.5
|
1.0
|
CA
|
D:GLY114
|
4.8
|
7.5
|
1.0
|
N
|
C:ASN103
|
4.9
|
6.5
|
1.0
|
CA
|
C:ASN103
|
4.9
|
6.1
|
1.0
|
OD1
|
C:ASP99
|
4.9
|
9.3
|
1.0
|
|
Calcium binding site 7 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 7 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 7 of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca199
b:7.3
occ:1.00
|
OD1
|
D:ASP101
|
2.3
|
7.3
|
1.0
|
OD1
|
D:ASP99
|
2.3
|
7.8
|
1.0
|
OE2
|
D:GLU95
|
2.4
|
7.6
|
1.0
|
OD2
|
D:ASP104
|
2.5
|
5.1
|
1.0
|
OE1
|
D:GLU95
|
2.5
|
6.9
|
1.0
|
OD1
|
D:ASP104
|
2.6
|
5.7
|
1.0
|
O3
|
D:MMA201
|
2.6
|
7.5
|
1.0
|
O4
|
D:MMA201
|
2.6
|
8.4
|
1.0
|
CD
|
D:GLU95
|
2.7
|
7.1
|
1.0
|
CG
|
D:ASP104
|
2.9
|
5.3
|
1.0
|
CG
|
D:ASP99
|
3.4
|
8.2
|
1.0
|
CG
|
D:ASP101
|
3.4
|
7.9
|
1.0
|
C4
|
D:MMA201
|
3.4
|
8.2
|
1.0
|
C3
|
D:MMA201
|
3.4
|
8.3
|
1.0
|
CA
|
D:CA200
|
3.7
|
6.2
|
1.0
|
OD2
|
D:ASP99
|
3.7
|
8.2
|
1.0
|
O
|
D:HOH2115
|
3.9
|
11.4
|
1.0
|
OD2
|
D:ASP101
|
3.9
|
7.8
|
1.0
|
N
|
D:ASP101
|
4.0
|
7.9
|
1.0
|
OD1
|
D:ASP96
|
4.0
|
7.7
|
1.0
|
CG
|
D:GLU95
|
4.3
|
6.7
|
1.0
|
N
|
D:TYR102
|
4.3
|
7.1
|
1.0
|
CB
|
D:ASP104
|
4.4
|
5.3
|
1.0
|
N
|
D:ASN100
|
4.4
|
9.2
|
1.0
|
CB
|
D:ASP101
|
4.5
|
7.5
|
1.0
|
CA
|
D:ASP101
|
4.6
|
7.6
|
1.0
|
N
|
D:ASP96
|
4.6
|
6.8
|
1.0
|
OD1
|
D:ASN103
|
4.6
|
6.7
|
1.0
|
N
|
D:GLY97
|
4.7
|
7.9
|
1.0
|
CB
|
D:ASP99
|
4.7
|
8.5
|
1.0
|
C2
|
D:MMA201
|
4.7
|
8.2
|
1.0
|
CA
|
D:GLU95
|
4.7
|
6.5
|
1.0
|
N
|
D:ASP99
|
4.8
|
9.5
|
1.0
|
O2
|
D:MMA201
|
4.8
|
8.0
|
1.0
|
C5
|
D:MMA201
|
4.9
|
9.0
|
1.0
|
C
|
D:ASP99
|
4.9
|
8.9
|
1.0
|
C
|
D:ASP101
|
4.9
|
7.3
|
1.0
|
CG
|
D:ASP96
|
4.9
|
8.0
|
1.0
|
CB
|
D:GLU95
|
4.9
|
6.6
|
1.0
|
CA
|
D:ASP99
|
4.9
|
8.8
|
1.0
|
C
|
D:ASN100
|
5.0
|
8.6
|
1.0
|
CA
|
D:ASN100
|
5.0
|
9.1
|
1.0
|
CA
|
D:GLY97
|
5.0
|
8.6
|
1.0
|
|
Calcium binding site 8 out
of 8 in 5a3o
Go back to
Calcium Binding Sites List in 5a3o
Calcium binding site 8 out
of 8 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 8 of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca200
b:6.2
occ:1.00
|
OD1
|
D:ASN103
|
2.3
|
6.7
|
1.0
|
O
|
D:ASN21
|
2.3
|
5.8
|
1.0
|
OD1
|
D:ASP104
|
2.3
|
5.7
|
1.0
|
O3
|
D:MMA201
|
2.4
|
7.5
|
1.0
|
OD2
|
D:ASP101
|
2.5
|
7.8
|
1.0
|
O
|
C:GLY114
|
2.5
|
6.8
|
1.0
|
O2
|
D:MMA201
|
2.5
|
8.0
|
1.0
|
OD1
|
D:ASP101
|
3.0
|
7.3
|
1.0
|
CG
|
D:ASP101
|
3.1
|
7.9
|
1.0
|
CG
|
D:ASN103
|
3.4
|
6.7
|
1.0
|
C3
|
D:MMA201
|
3.4
|
8.3
|
1.0
|
C2
|
D:MMA201
|
3.4
|
8.2
|
1.0
|
C
|
C:GLY114
|
3.5
|
6.9
|
1.0
|
C
|
D:ASN21
|
3.5
|
6.4
|
1.0
|
CG
|
D:ASP104
|
3.6
|
5.3
|
1.0
|
CA
|
D:CA199
|
3.7
|
7.3
|
1.0
|
OXT
|
C:GLY114
|
3.8
|
7.6
|
1.0
|
ND2
|
D:ASN103
|
3.8
|
6.9
|
1.0
|
C4
|
D:MMA201
|
3.9
|
8.2
|
1.0
|
CA
|
D:ASP104
|
4.1
|
5.3
|
1.0
|
CB
|
D:ASN21
|
4.1
|
6.2
|
1.0
|
N
|
D:ASP104
|
4.2
|
5.6
|
1.0
|
CA
|
D:SER22
|
4.4
|
7.3
|
1.0
|
N
|
D:SER22
|
4.4
|
6.7
|
1.0
|
OD2
|
D:ASP104
|
4.4
|
5.1
|
1.0
|
C
|
D:ASN103
|
4.4
|
5.8
|
1.0
|
CB
|
D:ASP104
|
4.4
|
5.3
|
1.0
|
O4
|
D:MMA201
|
4.4
|
8.4
|
1.0
|
O
|
C:HOH2162
|
4.4
|
16.5
|
1.0
|
CA
|
D:ASN21
|
4.5
|
6.3
|
1.0
|
CB
|
D:ASP101
|
4.5
|
7.5
|
1.0
|
OD2
|
D:ASP99
|
4.6
|
8.2
|
1.0
|
CB
|
D:ASN103
|
4.7
|
6.5
|
1.0
|
O
|
D:ASN103
|
4.7
|
5.5
|
1.0
|
CB
|
D:SER22
|
4.8
|
7.5
|
1.0
|
C1
|
D:MMA201
|
4.8
|
8.6
|
1.0
|
N
|
D:ASN103
|
4.8
|
6.4
|
1.0
|
CA
|
C:GLY114
|
4.9
|
6.7
|
1.0
|
CA
|
D:ASN103
|
4.9
|
6.1
|
1.0
|
OD1
|
D:ASP99
|
4.9
|
7.8
|
1.0
|
|
Reference:
R.Sommer,
D.Hauck,
A.Varrot,
S.Wagner,
A.Audfray,
A.Prestel,
H.M.Moleer,
A.Imberty,
A.Titz.
Cinnamide Derivatives of D-Mannose As Inhibitors of the Bacterial Virulence Factor Lecb From Pseudomonas Aeruginosa Chemistryopen V. 4 756 2015.
ISSN: ISSN 2191-1363
PubMed: 27308201
DOI: 10.1002/OPEN.201500162
Page generated: Sun Jul 14 16:15:02 2024
|