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Structure of PDB 2gkl Chain A Binding Site BS02

Receptor Information >2gkl 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 ID PD2 InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12) InChIKey MJIVRKPEXXHNJT-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.341 OC(=O)c1ccnc(c1)C(O)=O ACDLabs 10.04 O=C(O)c1nccc(C(=O)O)c1 OpenEye OEToolkits 1.5.0 c1cnc(cc1C(=O)O)C(=O)O Formula C7 H5 N O4 Name PYRIDINE-2,4-DICARBOXYLIC ACID ChEMBL CHEMBL316034 DrugBank ZINC ZINC000000391915 PDB chain 2gkl Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 2gkl Competitive Inhibitors of the CphA Metallo-{beta}-Lactamase from Aeromonas hydrophila Resolution 1.86 Å Binding residue (original residue number in PDB) V67 W87 D120 H196 C221 K224 N233 H263 Binding residue (residue number reindexed from 1) V21 W41 D72 H147 C166 K169 N174 H204 Annotation score 1 Binding affinity MOAD: Ki=4.5uM PDBbind-CN: -logKd/Ki=5.35,Ki=4.5uM

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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