Zinc in PDB 8jao: Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
Enzymatic activity of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
All present enzymatic activity of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid:
3.5.2.6;
Protein crystallography data
The structure of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid, PDB code: 8jao
was solved by
Y.-H.Yan,
G.-B.Li,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
26.67 /
2.19
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
48.758,
52.231,
200.973,
90,
90,
90
|
R / Rfree (%)
|
17.9 /
22.9
|
Zinc Binding Sites:
The binding sites of Zinc atom in the Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
(pdb code 8jao). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the
Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid, PDB code: 8jao:
Jump to Zinc binding site number:
1;
2;
3;
4;
Zinc binding site 1 out
of 4 in 8jao
Go back to
Zinc Binding Sites List in 8jao
Zinc binding site 1 out
of 4 in the Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_01.jpg) Mono view
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_01_stereo.jpg) Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn301
b:21.0
occ:1.00
|
O
|
A:HOH454
|
1.7
|
18.2
|
1.0
|
NE2
|
A:HIS139
|
1.9
|
19.8
|
1.0
|
ND1
|
A:HIS79
|
2.0
|
18.4
|
1.0
|
NE2
|
A:HIS77
|
2.1
|
27.7
|
1.0
|
CD2
|
A:HIS139
|
2.9
|
25.2
|
1.0
|
CE1
|
A:HIS139
|
2.9
|
25.8
|
1.0
|
CE1
|
A:HIS79
|
3.0
|
27.3
|
1.0
|
CG
|
A:HIS79
|
3.0
|
23.7
|
1.0
|
CD2
|
A:HIS77
|
3.0
|
27.2
|
1.0
|
CE1
|
A:HIS77
|
3.1
|
26.0
|
1.0
|
CB
|
A:HIS79
|
3.4
|
20.2
|
1.0
|
ZN
|
A:ZN302
|
3.5
|
24.1
|
1.0
|
SG
|
A:CYS158
|
3.6
|
20.6
|
1.0
|
O
|
A:HOH469
|
3.7
|
31.4
|
1.0
|
CB
|
A:CYS158
|
3.8
|
20.6
|
1.0
|
O03
|
A:5ZX303
|
3.9
|
26.2
|
1.0
|
OD1
|
A:ASP81
|
3.9
|
31.2
|
1.0
|
ND1
|
A:HIS139
|
4.0
|
23.3
|
1.0
|
CG
|
A:HIS139
|
4.1
|
23.9
|
1.0
|
NE2
|
A:HIS79
|
4.1
|
30.1
|
1.0
|
CD2
|
A:HIS79
|
4.1
|
29.4
|
1.0
|
ND1
|
A:HIS77
|
4.2
|
25.9
|
1.0
|
CG
|
A:HIS77
|
4.2
|
24.1
|
1.0
|
OD2
|
A:ASP81
|
4.4
|
26.5
|
1.0
|
CG2
|
A:THR140
|
4.5
|
26.5
|
1.0
|
CG
|
A:ASP81
|
4.6
|
26.1
|
1.0
|
C02
|
A:5ZX303
|
4.7
|
25.6
|
1.0
|
N17
|
A:5ZX303
|
4.7
|
23.6
|
1.0
|
CA
|
A:HIS79
|
4.8
|
23.2
|
1.0
|
|
Zinc binding site 2 out
of 4 in 8jao
Go back to
Zinc Binding Sites List in 8jao
Zinc binding site 2 out
of 4 in the Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_02.jpg) Mono view
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_02_stereo.jpg) Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn302
b:24.1
occ:1.00
|
NE2
|
A:HIS197
|
2.1
|
21.1
|
1.0
|
OD2
|
A:ASP81
|
2.1
|
26.5
|
1.0
|
O03
|
A:5ZX303
|
2.3
|
26.2
|
1.0
|
N17
|
A:5ZX303
|
2.3
|
23.6
|
1.0
|
O
|
A:HOH454
|
2.3
|
18.2
|
1.0
|
SG
|
A:CYS158
|
2.4
|
20.6
|
1.0
|
CE1
|
A:HIS197
|
3.0
|
23.6
|
1.0
|
C04
|
A:5ZX303
|
3.0
|
24.4
|
1.0
|
C02
|
A:5ZX303
|
3.0
|
25.6
|
1.0
|
CD2
|
A:HIS197
|
3.1
|
17.4
|
1.0
|
CG
|
A:ASP81
|
3.2
|
26.1
|
1.0
|
C15
|
A:5ZX303
|
3.3
|
23.3
|
1.0
|
ZN
|
A:ZN301
|
3.5
|
21.0
|
1.0
|
CB
|
A:CYS158
|
3.6
|
20.6
|
1.0
|
OD1
|
A:ASP81
|
3.6
|
31.2
|
1.0
|
N16
|
A:5ZX303
|
3.7
|
21.9
|
1.0
|
ND1
|
A:HIS197
|
4.1
|
18.2
|
1.0
|
NE2
|
A:HIS139
|
4.2
|
19.8
|
1.0
|
CG
|
A:HIS197
|
4.2
|
14.9
|
1.0
|
O01
|
A:5ZX303
|
4.2
|
30.3
|
1.0
|
O
|
A:HOH469
|
4.3
|
31.4
|
1.0
|
C05
|
A:5ZX303
|
4.3
|
23.8
|
1.0
|
CB
|
A:ASP81
|
4.5
|
23.1
|
1.0
|
CE1
|
A:HIS139
|
4.6
|
25.8
|
1.0
|
S14
|
A:5ZX303
|
4.7
|
26.2
|
1.0
|
NE2
|
A:HIS77
|
4.7
|
27.7
|
1.0
|
CA
|
A:CYS158
|
4.7
|
21.9
|
1.0
|
CB
|
A:SER196
|
4.7
|
17.8
|
1.0
|
CE1
|
A:HIS77
|
4.7
|
26.0
|
1.0
|
NZ
|
A:LYS161
|
5.0
|
19.9
|
1.0
|
|
Zinc binding site 3 out
of 4 in 8jao
Go back to
Zinc Binding Sites List in 8jao
Zinc binding site 3 out
of 4 in the Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_03.jpg) Mono view
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_03_stereo.jpg) Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn301
b:29.6
occ:1.00
|
OD2
|
B:ASP81
|
2.1
|
26.4
|
1.0
|
O
|
B:HOH447
|
2.1
|
26.4
|
1.0
|
NE2
|
B:HIS197
|
2.1
|
26.8
|
1.0
|
O01
|
B:5ZX303
|
2.3
|
20.7
|
1.0
|
N17
|
B:5ZX303
|
2.3
|
23.5
|
1.0
|
SG
|
B:CYS158
|
2.5
|
21.8
|
1.0
|
C02
|
B:5ZX303
|
3.0
|
26.3
|
1.0
|
C04
|
B:5ZX303
|
3.1
|
27.5
|
1.0
|
CE1
|
B:HIS197
|
3.1
|
21.0
|
1.0
|
CD2
|
B:HIS197
|
3.1
|
26.6
|
1.0
|
CG
|
B:ASP81
|
3.2
|
26.2
|
1.0
|
C15
|
B:5ZX303
|
3.3
|
33.4
|
1.0
|
ZN
|
B:ZN302
|
3.5
|
24.9
|
1.0
|
CB
|
B:CYS158
|
3.6
|
24.2
|
1.0
|
OD1
|
B:ASP81
|
3.6
|
30.3
|
1.0
|
N16
|
B:5ZX303
|
3.6
|
28.9
|
1.0
|
O03
|
B:5ZX303
|
4.2
|
26.5
|
1.0
|
ND1
|
B:HIS197
|
4.2
|
22.5
|
1.0
|
NE2
|
B:HIS139
|
4.2
|
23.3
|
1.0
|
CG
|
B:HIS197
|
4.3
|
23.9
|
1.0
|
C05
|
B:5ZX303
|
4.4
|
32.2
|
1.0
|
CB
|
B:ASP81
|
4.4
|
25.2
|
1.0
|
NE2
|
B:HIS77
|
4.5
|
25.8
|
1.0
|
CE1
|
B:HIS139
|
4.6
|
32.1
|
1.0
|
CA
|
B:CYS158
|
4.7
|
22.4
|
1.0
|
CB
|
B:SER196
|
4.7
|
22.6
|
1.0
|
S14
|
B:5ZX303
|
4.7
|
33.4
|
1.0
|
CE1
|
B:HIS77
|
4.7
|
25.3
|
1.0
|
O
|
B:HOH463
|
4.7
|
31.6
|
1.0
|
NZ
|
B:LYS161
|
4.9
|
25.6
|
1.0
|
CD
|
B:LYS33
|
4.9
|
18.5
|
1.0
|
OG
|
B:SER196
|
5.0
|
24.0
|
1.0
|
|
Zinc binding site 4 out
of 4 in 8jao
Go back to
Zinc Binding Sites List in 8jao
Zinc binding site 4 out
of 4 in the Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_04.jpg) Mono view
![](/pictures/ZN/pdb/ja/8jao-ZN-sphere_04_stereo.jpg) Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of Crystal Structure of B1 Imp-1 Mbl in Complex with 2-Amino-5- Phenethylthiazole-4-Carboxylic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn302
b:24.9
occ:1.00
|
O
|
B:HOH447
|
1.9
|
26.4
|
1.0
|
NE2
|
B:HIS139
|
2.0
|
23.3
|
1.0
|
NE2
|
B:HIS77
|
2.0
|
25.8
|
1.0
|
ND1
|
B:HIS79
|
2.0
|
22.9
|
1.0
|
CD2
|
B:HIS77
|
2.9
|
22.1
|
1.0
|
CD2
|
B:HIS139
|
2.9
|
21.8
|
1.0
|
CG
|
B:HIS79
|
3.0
|
26.8
|
1.0
|
CE1
|
B:HIS79
|
3.0
|
25.8
|
1.0
|
CE1
|
B:HIS139
|
3.1
|
32.1
|
1.0
|
CE1
|
B:HIS77
|
3.1
|
25.3
|
1.0
|
CB
|
B:HIS79
|
3.3
|
23.0
|
1.0
|
ZN
|
B:ZN301
|
3.5
|
29.6
|
1.0
|
SG
|
B:CYS158
|
3.6
|
21.8
|
1.0
|
CB
|
B:CYS158
|
3.6
|
24.2
|
1.0
|
OD1
|
B:ASP81
|
3.8
|
30.3
|
1.0
|
O01
|
B:5ZX303
|
3.9
|
20.7
|
1.0
|
CG
|
B:HIS77
|
4.1
|
23.2
|
1.0
|
CG
|
B:HIS139
|
4.1
|
22.4
|
1.0
|
CD2
|
B:HIS79
|
4.1
|
22.8
|
1.0
|
NE2
|
B:HIS79
|
4.1
|
29.0
|
1.0
|
ND1
|
B:HIS139
|
4.1
|
22.4
|
1.0
|
ND1
|
B:HIS77
|
4.1
|
27.1
|
1.0
|
OD2
|
B:ASP81
|
4.3
|
26.4
|
1.0
|
CG2
|
B:THR140
|
4.4
|
28.3
|
1.0
|
CG
|
B:ASP81
|
4.5
|
26.2
|
1.0
|
CA
|
B:HIS79
|
4.7
|
26.7
|
1.0
|
C02
|
B:5ZX303
|
4.7
|
26.3
|
1.0
|
N17
|
B:5ZX303
|
4.8
|
23.5
|
1.0
|
O
|
B:HOH463
|
5.0
|
31.6
|
1.0
|
|
Reference:
Y.H.Yan,
T.T.Zhang,
R.Li,
S.Y.Wang,
L.L.Wei,
X.Y.Wang,
K.R.Zhu,
S.R.Li,
G.Q.Liang,
Z.B.Yang,
L.L.Yang,
S.Qin,
G.B.Li.
Discovery of 2-Aminothiazole-4-Carboxylic Acids As Broad-Spectrum Metallo-Beta-Lactamase Inhibitors By Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem. V. 66 13746 2023.
ISSN: ISSN 0022-2623
PubMed: 37791640
DOI: 10.1021/ACS.JMEDCHEM.3C01189
Page generated: Thu Dec 28 13:21:28 2023
|