8HYB

Crystal structure of B1 IMP-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.19 Å
  • R-Value Free: 0.227 
  • R-Value Work: 0.177 
  • R-Value Observed: 0.178 

Starting Model: in silico
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wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.0 of the entry. See complete history


Literature

2-Aminothiazole-4-carboxylic acids as cross-class metallo-beta-lactamase inhibitors by mimicking beta-lactam hydrolysate binding

Yan, Y.-H.Zhu, K.-R.Yang, L.-L.Li, G.-B.

To be published.

Macromolecules
Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
Beta-lactamase
A, B, C, D
219Pseudomonas aeruginosaMutation(s): 0 
Gene Names: blaIMP-1bla IMPbla-impblaESPimp
EC: 3.5.2.6
UniProt
Find proteins for Q79MP6 (Pseudomonas aeruginosa)
Explore Q79MP6 
Go to UniProtKB:  Q79MP6
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupQ79MP6
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 4 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
5ZX (Subject of Investigation/LOI)
Query on 5ZX

Download Ideal Coordinates CCD File 
G [auth A],
M [auth B],
P [auth C],
T [auth D]
2-azanyl-5-(2-phenylethyl)-1,3-thiazole-4-carboxylic acid
C12 H12 N2 O2 S
JARXXMAFINZHLY-UHFFFAOYSA-N
SO4
Query on SO4

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U [auth D]SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
ZN
Query on ZN

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E [auth A]
F [auth A]
K [auth B]
L [auth B]
N [auth C]
E [auth A],
F [auth A],
K [auth B],
L [auth B],
N [auth C],
O [auth C],
R [auth D],
S [auth D]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
ACT
Query on ACT

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H [auth A],
I [auth A],
J [auth A],
Q [auth C]
ACETATE ION
C2 H3 O2
QTBSBXVTEAMEQO-UHFFFAOYSA-M
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 2.19 Å
  • R-Value Free: 0.227 
  • R-Value Work: 0.177 
  • R-Value Observed: 0.178 
  • Space Group: P 1 21 1
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 48.899α = 90
b = 201.103β = 89.97
c = 52.319γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
HKL-3000data reduction
PHASERphasing
HKL-3000data scaling

Structure Validation

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Ligand Structure Quality Assessment 


Entry History & Funding Information

Deposition Data


Funding OrganizationLocationGrant Number
National Natural Science Foundation of China (NSFC)China81874291
National Natural Science Foundation of China (NSFC)China82122065
National Natural Science Foundation of China (NSFC)China82073698

Revision History  (Full details and data files)

  • Version 1.0: 2024-01-24
    Type: Initial release