Structure of PDB 2qds Chain A Binding Site BS02

Receptor Information
>2qds Chain A (length=224) Species: 644 (Aeromonas hydrophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELH
KLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSD
WAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPD
GIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTV
IGGHDSPLHGPELIDHYEALIKAA
Ligand information
Ligand IDMCO
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyFAKRSMQSSFJEIM-RNFRBKRXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
CACTVS 3.385C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.385C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O
OpenEye OEToolkits 1.7.5CC(CS)C(=O)N1CCCC1C(=O)O
OpenEye OEToolkits 1.7.5C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
FormulaC9 H15 N O3 S
Name1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
ChEMBLCHEMBL434965
DrugBank
ZINCZINC000000020226
PDB chain2qds Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qds Structural basis for the broad-spectrum inhibition of metallo-beta-lactamases by thiols.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		D120 H196 N233
Binding residue
(residue number reindexed from 1)		D72 H147 N174
Annotation score1
Binding affinityMOAD: Ki=72uM
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:2qds, PDBe:2qds, PDBj:2qds
PDBsum2qds
PubMed18563261
UniProtP26918|BLAB_AERHY Metallo-beta-lactamase type 2 (Gene Name=cphA)

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