Structure of PDB 3sh7 Chain A Binding Site BS01

Receptor Information
>3sh7 Chain A (length=257) Species: 1402 (Bacillus licheniformis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVL
LQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDN
AAQNLILKQIGGPESLKKELRKIGDEVTNPERFCPELNEVNPGETQDTST
ARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVA
DKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATK
VVMKALN
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 chain3sh7 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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PDB3sh7 Increased structural flexibility at the active site of a fluorophore-conjugated beta-lactamase distinctively impacts its binding toward diverse cephalosporin antibiotics
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N104 N132 C166 L169 A237
Binding residue
(residue number reindexed from 1)		N72 N100 C134 L137 A205
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 C166 K234 A237
Catalytic site (residue number reindexed from 1) S40 K43 S98 C134 K202 A205
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:3sh7, PDBe:3sh7, PDBj:3sh7
PDBsum3sh7
PubMed21705325
UniProtP00808|BLAC_BACLI Beta-lactamase (Gene Name=penP)

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