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BioLiP

Structure of PDB 4pvo Chain B Binding Site BS03

Receptor Information
>4pvo Chain B (length=233) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELL
LIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGV
ATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHST
DNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYP
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSV
Ligand information
Ligand IDS3C
InChIInChI=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-
InChIKeyZCOCHUAGSBNGCP-CLTKARDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1Cl)C=C(C(=O)O)S)Cl)Cl
CACTVS 3.385OC(=O)C(S)=Cc1c(Cl)ccc(Cl)c1Cl
CACTVS 3.385OC(=O)\C(S)=C\c1c(Cl)ccc(Cl)c1Cl
OpenEye OEToolkits 1.7.6c1cc(c(c(c1Cl)/C=C(/C(=O)O)\S)Cl)Cl
ACDLabs 12.01Clc1c(\C=C(/S)C(=O)O)c(Cl)ccc1Cl
FormulaC9 H5 Cl3 O2 S
Name(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
ChEMBLCHEMBL3792857
DrugBank
ZINCZINC000214000735
PDB chain4pvo Chain B Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4pvo Rhodanine hydrolysis leads to potent thioenolate mediated metallo-beta-lactamase inhibition.
Resolution1.48 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 score1
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

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Molecular Function
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Biological Process
External links

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