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Zinc in PDB 8hxn: Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid

Enzymatic activity of Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid

All present enzymatic activity of Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid, PDB code: 8hxn was solved by Y.-H.Yan, K.-R.Zhu, G.-B.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.93 / 1.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 32.988, 71.661, 86.201, 90, 90, 90
R / Rfree (%) 14.9 / 17.1

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid (pdb code 8hxn). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid, PDB code: 8hxn:

Zinc binding site 1 out of 1 in 8hxn

Go back to Zinc Binding Sites List in 8hxn
Zinc binding site 1 out of 1 in the Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of B2 Sfh-I Mbl in Complex with 2-Amino-5-(4-(But-3- En-1-Yloxy)Benzyl)Thiazole-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:13.6
occ:1.00
 OD2 A:ASP111 2.0 12.8 1.0
NE2 A:HIS247 2.1 9.9 1.0
N03 A:5I6302 2.2 16.5 1.0
O07 A:5I6302 2.2 13.6 1.0
SG A:CYS205 2.4 12.7 1.0
C04 A:5I6302 2.9 14.8 1.0
C05 A:5I6302 3.0 12.7 1.0
CE1 A:HIS247 3.0 8.9 1.0
CG A:ASP111 3.1 13.4 1.0
CD2 A:HIS247 3.2 10.0 1.0
C02 A:5I6302 3.2 20.9 1.0
CB A:CYS205 3.4 11.1 1.0
OD1 A:ASP111 3.5 18.0 1.0
N01 A:5I6302 3.6 22.4 1.0
O A:HOH480 3.8 18.3 1.0
NH2 A:ARG112 3.9 13.1 1.0
ND1 A:HIS247 4.2 10.6 1.0
O06 A:5I6302 4.2 12.5 1.0
C08 A:5I6302 4.2 19.4 1.0
CG A:HIS247 4.3 9.5 1.0
CA A:CYS205 4.3 11.2 1.0
NE2 A:HIS186 4.4 12.3 1.0
CB A:ASP111 4.4 12.3 1.0
CE1 A:HIS186 4.5 13.9 1.0
S21 A:5I6302 4.6 21.7 1.0
CZ A:ARG112 4.7 10.4 1.0
NE A:ARG112 4.7 9.6 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 13:14:23 2023

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