Structure of PDB 4dds Chain A Binding Site BS03

Receptor Information
>4dds Chain A (length=260) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAA
AVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQ
YSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPR
DTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTS
WTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLA
SAARIIAEGL
Ligand information
Ligand ID0J7
InChIInChI=1S/C18H13N7O/c26-18(14-6-1-4-12(10-14)16-19-8-3-9-20-16)21-15-7-2-5-13(11-15)17-22-24-25-23-17/h1-11H,(H,21,26)(H,22,23,24,25)
InChIKeyWMPLYYWUNLVUAC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)c4ncccn4
CACTVS 3.370O=C(Nc1cccc(c1)c2[nH]nnn2)c3cccc(c3)c4ncccn4
ACDLabs 12.01O=C(c2cccc(c1ncccn1)c2)Nc3cccc(c3)c4nnnn4
FormulaC18 H13 N7 O
Name3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
ChEMBL
DrugBank
ZINCZINC000095920701
PDB chain4dds Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dds Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase
Resolution1.36 Å
Binding residue
(original residue number in PDB)		N104 Y105 T216
Binding residue
(residue number reindexed from 1)		N76 Y77 T188
Annotation score1
Binding affinityMOAD: Ki=9.7uM
PDBbind-CN: -logKd/Ki=5.01,Ki=9.7uM
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 S237
Catalytic site (residue number reindexed from 1) S42 K45 S102 E138 K206 S209
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4dds, PDBe:4dds, PDBj:4dds
PDBsum4dds
PubMed22296601
UniProtQ9L5C8

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