Structure of PDB 2zq9 Chain A Binding Site BS01

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 IDCEO
InChIInChI=1S/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13-/m1/s1
InChIKeyFYGLCWWPHIWVKN-ZWNOBZJWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C=C1CSC(N=C1C(=O)O)C(C=O)NC(=O)Cc2cccs2
CACTVS 3.341OC(=O)C1=N[CH](SCC1=C)[CH](NC(=O)Cc2sccc2)C=O
CACTVS 3.341OC(=O)C1=N[C@H](SCC1=C)[C@H](NC(=O)Cc2sccc2)C=O
OpenEye OEToolkits 1.5.0C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2
ACDLabs 10.04O=CC(NC(=O)Cc1sccc1)C2N=C(\C(=C)CS2)C(=O)O
FormulaC14 H14 N2 O4 S2
Name5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-5,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
HYDROLYZED CEPHALOTHIN
ChEMBL
DrugBank
ZINCZINC000024635612
PDB chain2zq9 Chain A Residue 301 [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)		S70 N104 Y105 S130 P167 N170 T235 G236 S237 G238 D240
Binding residue
(residue number reindexed from 1)		S43 N77 Y78 S103 P140 N143 T208 G209 S210 G211 D212
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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