Structure of PDB 2zq9 Chain A Binding Site BS02

Receptor Information
>2zq9 Chain A (length=259) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAA
AAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAAL
QYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTAPTLNTAIPGDP
RDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPK
SWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAENRNDIL
AAAAKIVTH
Ligand information
Ligand IDCLS
InChIInChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1
InChIKeyXIURVHNZVLADCM-IUODEOHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
CACTVS 3.341CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)Cc3sccc3)C2=O)C(O)=O
CACTVS 3.341CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3sccc3)C2=O)C(O)=O
ACDLabs 10.04O=C2N1C(=C(CSC1C2NC(=O)Cc3sccc3)COC(=O)C)C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
FormulaC16 H16 N2 O6 S2
NameCEPHALOTHIN;
3-ACETOXYMETHYL-8-OXO-7-(2-THIOPHEN-2-YL-ACETYLAMINO)-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL617
DrugBankDB00456
ZINCZINC000003830507
PDB chain2zq9 Chain A Residue 11 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zq9 Structural Basis of Extend Spectrum Beta-Lactamase in Correlation of Enzymatic Kinetics and Thermal Stability of Acyl-Intermediates
Resolution1.07 Å
Binding residue
(original residue number in PDB)		E273 N274 R275 D277
Binding residue
(residue number reindexed from 1)		E244 N245 R246 D248
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 A166 K234 S237
Catalytic site (residue number reindexed from 1) S43 K46 S103 A139 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: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:2zq9, PDBe:2zq9, PDBj:2zq9
PDBsum2zq9
PubMed
UniProtQ47066|BLT1_ECOLX Beta-lactamase Toho-1 (Gene Name=bla)

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