Structure of PDB 3sh9 Chain B Binding Site BS02

Receptor Information
>3sh9 Chain B (length=256) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLL
QQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNA
AQNLILKQIGGPESLKKELRKIGDEVTNPERFCPELNEVNPGETQDTSTA
RALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVAD
KTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKV
VMKALN
Ligand information
Ligand IDBB0
InChIInChI=1S/C14H15NO/c1-10(16)11-4-5-13-9-14(15(2)3)7-6-12(13)8-11/h4-9H,1-3H3
InChIKeyFUVQYVZTQJOEQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)c1ccc2cc(ccc2c1)N(C)C
CACTVS 3.352CN(C)c1ccc2cc(ccc2c1)C(C)=O
FormulaC14 H15 N O
Name1-[6-(dimethylamino)naphthalen-2-yl]ethanone
ChEMBL
DrugBank
ZINCZINC000022047164
PDB chain3sh9 Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sh9 Increased structural flexibility at the active site of a fluorophore-conjugated beta-lactamase distinctively impacts its binding toward diverse cephalosporin antibiotics
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N104 C166 P167
Binding residue
(residue number reindexed from 1)		N71 C133 P134
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 C166 K234 A237
Catalytic site (residue number reindexed from 1) S39 K42 S97 C133 K201 A204
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
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sh9, PDBe:3sh9, PDBj:3sh9
PDBsum3sh9
PubMed21705325
UniProtP00808|BLAC_BACLI Beta-lactamase (Gene Name=penP)

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