Structure of PDB 3iof Chain A Binding Site BS02

Receptor Information
>3iof Chain A (length=227) Species: 644 (Aeromonas hydrophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELH
KLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSD
WAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPD
GIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTV
IGGHDSPLHGPELIDHYEALIKAAPQS
Ligand information
Ligand IDIFS
InChIInChI=1S/C13H21O3PS/c1-10(2)15-17(14,16-11(3)4)13-8-6-5-7-12(13)9-18/h5-8,10-11,18H,9H2,1-4H3
InChIKeyJFZVPWMZPZJUTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)OP(=O)(c1ccccc1CS)OC(C)C
ACDLabs 11.02O=P(OC(C)C)(OC(C)C)c1ccccc1CS
CACTVS 3.352CC(C)O[P](=O)(OC(C)C)c1ccccc1CS
FormulaC13 H21 O3 P S
Namebis(1-methylethyl) [2-(sulfanylmethyl)phenyl]phosphonate;
Diisopropyl 2-(sulfanylmethyl)phenylphosphonate
ChEMBLCHEMBL1173337
DrugBank
ZINCZINC000053296834
PDB chain3iof Chain A Residue 308 [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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PDB3iof Mercaptophosphonate Compounds as Broad-Spectrum Inhibitors of the Metallo-beta-lactamases
Resolution1.44 Å
Binding residue
(original residue number in PDB)		V67 W87 T119 D120 I153 F156 T157 L161 N233 H263
Binding residue
(residue number reindexed from 1)		V21 W41 T71 D72 I104 F107 T108 L112 N174 H204
Annotation score1
Binding affinityMOAD: Ki=6uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6uM
BindingDB: Ki=2000nM
Enzymatic activity
Catalytic site (original residue number in PDB) N116 H118 D120 H196 C221 K224 N233 H263
Catalytic site (residue number reindexed from 1) N68 H70 D72 H147 C166 K169 N174 H204
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0017001 antibiotic catabolic process
GO:0046677 response to antibiotic
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3iof, PDBe:3iof, PDBj:3iof
PDBsum3iof
PubMed20527888
UniProtP26918|BLAB_AERHY Metallo-beta-lactamase type 2 (Gene Name=cphA)

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