Structure of PDB 4de1 Chain B Binding Site BS01

Receptor Information
>4de1 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 ID0J6
InChIInChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22)
InChIKeyUWMWXBXKWPTZOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4
ACDLabs 12.01O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4
CACTVS 3.370O=C(Nc1cccc(c1)c2[nH]nnn2)c3ccc4n[nH]cc4c3
FormulaC15 H11 N7 O
NameN-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide
ChEMBLCHEMBL2031558
DrugBank
ZINCZINC000084670697
PDB chain4de1 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4de1 Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase
Resolution1.26 Å
Binding residue
(original residue number in PDB)		N104 Y105 S130 N132 P167 N170 T235 G236 S237 D240
Binding residue
(residue number reindexed from 1)		N77 Y78 S103 N105 P140 N143 T208 G209 S210 D212
Annotation score1
Binding affinityMOAD: Ki=1.1uM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4de1, PDBe:4de1, PDBj:4de1
PDBsum4de1
PubMed22296601
UniProtQ9L5C8

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