Structure of PDB 1rgz Chain A Binding Site BS01

Receptor Information
>1rgz Chain A (length=363) Species: 550 (Enterobacter cloacae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAAN
KPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQW
QGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYA
NASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAW
GYRDGKAVRAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASL
KQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPV
AEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPA
RVEAAYHILEALQ
Ligand information
Ligand IDPTX
InChIInChI=1S/C7H11N4O5PS/c1-16-11-5(4-2-18-7(8)10-4)6(12)9-3-17(13,14)15/h2H,3H2,1H3,(H2,8,10)(H,9,12)(H2,13,14,15)/b11-5-
InChIKeyNUSMEMKZJLGCTR-WZUFQYTHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)CNC(=O)C(=N\OC)/c1nc(sc1)N
OpenEye OEToolkits 1.5.0CO/N=C(/c1csc(n1)N)\C(=O)NCP(=O)(O)O
CACTVS 3.341CO\N=C(/C(=O)NC[P](O)(O)=O)c1csc(N)n1
OpenEye OEToolkits 1.5.0CON=C(c1csc(n1)N)C(=O)NCP(=O)(O)O
CACTVS 3.341CON=C(C(=O)NC[P](O)(O)=O)c1csc(N)n1
FormulaC7 H11 N4 O5 P S
Name{[(2E)-2-(2-AMINO-1,3-THIAZOL-4-YL)-2-(METHOXYIMINO)ETHANOYL]AMINO}METHYLPHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000038377622
PDB chain1rgz Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rgz Hydrolysis of third-generation cephalosporins by class C beta-lactamases. Structures of a transition state analog of cefotoxamine in wild-type and extended spectrum enzymes.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		G63 S64 Y150 G320 S321 T322 G323
Binding residue
(residue number reindexed from 1)		G62 S63 Y149 G319 S320 T321 G322
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S64 K67 Y112 V121 Y150 G156 E275 K318 S321
Catalytic site (residue number reindexed from 1) S63 K66 Y111 V120 Y149 G155 E274 K317 S320
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
Biological Process
GO:0017001 antibiotic catabolic process
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rgz, PDBe:1rgz, PDBj:1rgz
PDBsum1rgz
PubMed14660590
UniProtP05364|AMPC_ENTCL Beta-lactamase (Gene Name=ampC)

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