Structure of PDB 1blc Chain A Binding Site BS01

Receptor Information
>1blc Chain A (length=257) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILL
EQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNT
ANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTP
AAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVAD
KSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETA
KSVMKEF
Ligand information
Ligand IDCEM
InChIInChI=1S/C8H11NO5/c10-4-1-3-9-7(8(13)14)6(12)2-5-11/h1,3-7,9,12H,2H2,(H,13,14)/b3-1-/t6-,7+/m0/s1
InChIKeyDIQBZADGQQVQIO-WHFQOLMOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C=O)C(C(C(=O)O)NC=CC=O)O
CACTVS 3.341O[CH](CC=O)[CH](NC=CC=O)C(O)=O
ACDLabs 10.04O=CCC(O)C(N\C=C/C=O)C(=O)O
OpenEye OEToolkits 1.5.0C(C=O)C([C@H](C(=O)O)N\C=C/C=O)O
CACTVS 3.341O[C@@H](CC=O)[C@@H](N\C=C/C=O)C(O)=O
FormulaC8 H11 N O5
NameN-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-CISPROPENYL)AMINE
ChEMBL
DrugBank
ZINCZINC000033821247
PDB chain1blc Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1blc Inhibition of beta-lactamase by clavulanate. Trapped intermediates in cryocrystallographic studies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A69 S70 S130 K234 S235 G236 Q237
Binding residue
(residue number reindexed from 1)		A38 S39 S97 K201 S202 G203 Q204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 Q237
Catalytic site (residue number reindexed from 1) S39 K42 S97 E133 K201 Q204
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1blc, PDBe:1blc, PDBj:1blc
PDBsum1blc
PubMed1569569
UniProtP00807|BLAC_STAAU Beta-lactamase (Gene Name=blaZ)

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