Structure of PDB 4ddy Chain B Binding Site BS03

Receptor Information
>4ddy Chain B (length=261) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAA
AAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAAL
QYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDP
RDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPT
SWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVL
ASAARIIAEGL
Ligand information
Ligand IDDN6
InChIInChI=1S/C15H10F3N5O/c16-15(17,18)11-5-1-4-10(7-11)14(24)19-12-6-2-3-9(8-12)13-20-22-23-21-13/h1-8H,(H,19,24)(H,20,21,22,23)
InChIKeyDVYVZPGHRBVPAG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
CACTVS 3.370FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)c2cccc(c2)C(F)(F)F)c3[nH]nnn3
FormulaC15 H10 F3 N5 O
NameN-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
ChEMBLCHEMBL2031551
DrugBank
ZINCZINC000006699658
PDB chain4ddy Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ddy 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 S130 N132 P167 N170 T171 T235 G236 S237 D240
Binding residue
(residue number reindexed from 1)		N77 Y78 S103 N105 P140 N143 T144 T208 G209 S210 D212
Annotation score1
Binding affinityMOAD: Ki=2.4uM
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: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:4ddy, PDBe:4ddy, PDBj:4ddy
PDBsum4ddy
PubMed22296601
UniProtQ9L5C8

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