Structure of PDB 1x8i Chain A Binding Site BS02

Receptor Information
>1x8i 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
GIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTV
IGGHDSPLHGPELIDHYEALIKAA
Ligand information
Ligand IDBMH
InChIInChI=1S/C15H22N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,15,17,20,23H,3-4H2,1-2H3,(H,21,22)/t7-,8-,10-,11-,15-/m1/s1
InChIKeyGJACIOMQYIQIKX-FGOODDOWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)[CH](O)[O-])C(O)=O
OpenEye OEToolkits 1.5.0CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(O)[O-])C(C(C)O)C(=O)O
ACDLabs 10.04O=C(O)C(C(O)C)C3NC(=C(SC2C[n+]1cncn1C2)C3C)C([O-])O
CACTVS 3.341C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)[C@H](O)[O-])C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H](NC(=C1S[C@H]2Cn3cnc[n+]3C2)C(O)[O-])[C@@H]([C@@H](C)O)C(=O)O
FormulaC15 H22 N4 O5 S
Name5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))-;
BIAPENEM (HYDLYZED)
ChEMBL
DrugBank
ZINC
PDB chain1x8i Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1x8i A Metallo-beta-lactamase Enzyme in Action: Crystal Structures of the Monozinc Carbapenemase CphA and its Complex with Biapenem
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V67 D120 F156 T157 H196 C221 K224 N233 F236 H263
Binding residue
(residue number reindexed from 1)		V21 D72 F107 T108 H147 C166 K169 N174 F177 H204
Annotation score1
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:1x8i, PDBe:1x8i, PDBj:1x8i
PDBsum1x8i
PubMed15588826
UniProtP26918|BLAB_AERHY Metallo-beta-lactamase type 2 (Gene Name=cphA)

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