Structure of PDB 1i2w Chain A Binding Site BS01

Receptor Information
>1i2w Chain A (length=255) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDFAKLEEQFDAKLGIFALDTGTNRTVTYRPDERFAFASTIKALTVGVLL
QQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNT
AQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTA
RALATSLQAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPEGWEVAD
KTGAGSYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKV
VLKAL
Ligand information
Ligand ID1QL
InChIInChI=1S/C16H19N3O7S2/c1-25-16(8-20,19-11(21)5-10-3-2-4-27-10)14-18-12(13(22)23)9(7-28-14)6-26-15(17)24/h2-4,8,14,18H,5-7H2,1H3,(H2,17,24)(H,19,21)(H,22,23)/t14-,16+/m1/s1
InChIKeyIYZWSAWEHPQLHS-ZBFHGGJFSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CO[C](NC(=O)Cc1sccc1)(C=O)[CH]2NC(=C(COC(N)=O)CS2)C(O)=O
OpenEye OEToolkits 1.7.6COC(C=O)(C1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.370CO[C@@](NC(=O)Cc1sccc1)(C=O)[C@@H]2NC(=C(COC(N)=O)CS2)C(O)=O
ACDLabs 12.01O=CC(OC)(NC(=O)Cc1sccc1)C2SCC(=C(N2)C(=O)O)COC(=O)N
OpenEye OEToolkits 1.7.6CO[C@@](C=O)([C@@H]1NC(=C(CS1)COC(=O)N)C(=O)O)NC(=O)Cc2cccs2
FormulaC16 H19 N3 O7 S2
Name(2R)-5-[(carbamoyloxy)methyl]-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid;
Cefoxitin, bound form
ChEMBL
DrugBank
ZINC
PDB chain1i2w Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1i2w Crystal structures of the Bacillus licheniformis BS3 class A beta-lactamase and of the acyl-enzyme adduct formed with cefoxitin
Resolution1.7 Å
Binding residue
(original residue number in PDB)		A69 S70 K73 N104 S130 N132 E166 N170 T216 T235 G236 A237 R244
Binding residue
(residue number reindexed from 1)		A38 S39 K42 N71 S97 N99 E133 N137 T183 T202 G203 A204 R210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 A237
Catalytic site (residue number reindexed from 1) S39 K42 S97 E133 K201 A204
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
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:1i2w, PDBe:1i2w, PDBj:1i2w
PDBsum1i2w
PubMed11827533
UniProtP00808|BLAC_BACLI Beta-lactamase (Gene Name=penP)

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