Structure of PDB 3b3x Chain B Binding Site BS01

Receptor Information
>3b3x Chain B (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
VVKAL
Ligand information
Ligand IDA33
InChIInChI=1S/C6H9NO6/c7-6(5(12)13,1-3(8)9)2-4(10)11/h1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyZJBWCVAEGNLETQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C(=O)O)C(CC(=O)O)(C(=O)O)N
CACTVS 3.341NC(CC(O)=O)(CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)CC(N)(C(=O)O)CC(=O)O
FormulaC6 H9 N O6
Name2-(carboxymethyl)-D-aspartic acid
ChEMBLCHEMBL1187596
DrugBank
ZINC
PDB chain3b3x Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3b3x 2-Aminopropane-1,2,3-tricarboxylic acid: Synthesis and co-crystallization with the class A beta-lactamase BS3 of Bacillus licheniformis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S70 S130 T235 A237 R244 Y274
Binding residue
(residue number reindexed from 1)		S39 S97 T202 A204 R210 Y239
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
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:3b3x, PDBe:3b3x, PDBj:3b3x
PDBsum3b3x
PubMed18515103
UniProtP00808|BLAC_BACLI Beta-lactamase (Gene Name=penP)

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