Structure of PDB 4pvt Chain A Binding Site BS03

Receptor Information

>4pvt Chain A (length=231) Species: 287 (Pseudomonas aeruginosa)

EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR

Ligand information

• Ligand ID: S3C
• InChI: InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
• InChIKey: ZCOCHUAGSBNGCP-CLTKARDFSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl
  CACTVS 3.385: OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl
  CACTVS 3.385: OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl
  OpenEye OEToolkits 1.7.6: c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl
  ACDLabs 12.01: Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl
• Formula: C9 H5 Cl3 O2 S
• Name: (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
• ChEMBL: CHEMBL3792857
• ZINC: ZINC000214000735
• PDB chain: 4pvt Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4pvt Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): W87 H118 D120 H196 C221 N233 H263
• Binding residue (residue number reindexed from 1): W56 H85 D87 H148 C167 N179 H209
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.52,IC50=0.3uM

Enzymatic activity

• Catalytic site (original residue number in PDB): H116 H118 D120 H196 C221 Y224 N233 H263
• Catalytic site (residue number reindexed from 1): H83 H85 D87 H148 C167 Y170 N179 H209
• Enzyme Commision number: 3.5.2.6: beta-lactamase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0017001 antibiotic catabolic process

External links

• PDB: RCSB:4pvt, PDBe:4pvt, PDBj:4pvt
• PDBsum: 4pvt
• PubMed: 25411887
• UniProt: Q9K2N0