Structure of PDB 4bd1 Chain A Binding Site BS01

Receptor Information
>4bd1 Chain A (length=261) Species: 511693 (Escherichia coli BL21) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAA
AAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAAL
QYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDP
RDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPK
SWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAENRNDIL
AAAAKIVTHGF
Ligand information
Ligand IDBZB
InChIInChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
InChIKeyYNCYPMUJDDXIRH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(c1cc2ccccc2s1)(O)O
CACTVS 3.341OB(O)c1sc2ccccc2c1
ACDLabs 10.04OB(O)c2sc1ccccc1c2
FormulaC8 H7 B O2 S
NameBENZO[B]THIOPHENE-2-BORONIC ACID
ChEMBLCHEMBL34964
DrugBankDB04360
ZINCZINC000169743221
PDB chain4bd1 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bd1 Neutron and X-Ray Crystal Structures of a Perdeuterated Enzyme Inhibitor Complex Reveal the Catalytic Proton Network of the Toho-1 Beta-Lactamase for the Acylation Reaction.
Resolution2.002 Å
Binding residue
(original residue number in PDB)		S70 K73 N104 Y105 S130 N132 G236 S237
Binding residue
(residue number reindexed from 1)		S43 K46 N77 Y78 S103 N105 G209 S210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S43 K46 S103 E139 K207 S210
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:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:4bd1, PDBe:4bd1, PDBj:4bd1
PDBsum4bd1
PubMed23255594
UniProtQ47066|BLT1_ECOLX Beta-lactamase Toho-1 (Gene Name=bla)

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