Structure of PDB 5y6e Chain B Binding Site BS03

Receptor Information
>5y6e Chain B (length=231) 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
EAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
Ligand information
Ligand ID8PO
InChIInChI=1S/C12H15NO4S/c1-7(6-18)11(15)13-10(12(16)17)8-2-4-9(14)5-3-8/h2-5,7,10,14,18H,6H2,1H3,(H,13,15)(H,16,17)/t7-,10-/m1/s1
InChIKeyXFVAHOYBWXJSDW-GMSGAONNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CS)C(=O)N[CH](C(O)=O)c1ccc(O)cc1
OpenEye OEToolkits 2.0.6CC(CS)C(=O)NC(c1ccc(cc1)O)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H](CS)C(=O)N[C@H](c1ccc(cc1)O)C(=O)O
CACTVS 3.385C[C@H](CS)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1
FormulaC12 H15 N O4 S
Name(2R)-2-(4-hydroxyphenyl)-2-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]ethanoic acid;
(R)-2-(4-hydroxyphenyl)-2-((S)-3-mercapto-2-methylpropanamido)acetic acid
ChEMBLCHEMBL4167648
DrugBank
ZINC
PDB chain5y6e Chain B Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5y6e ((S)-3-Mercapto-2-methylpropanamido)acetic acid derivatives as metallo-beta-lactamase inhibitors: Synthesis, kinetic and crystallographic studies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y67 W87 D118 H179 R205 G209 N210 H240
Binding residue
(residue number reindexed from 1)		Y36 W56 D87 H148 R174 G178 N179 H209
Annotation score1
Binding affinityMOAD: ic50=13.7nM
Enzymatic activity
Catalytic site (original residue number in PDB) H114 H116 D118 H179 C198 Y201 N210 H240
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5y6e, PDBe:5y6e, PDBj:5y6e
PDBsum5y6e
PubMed29353720
UniProtQ9K2N0

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