Structure of PDB 1kfy Chain D Binding Site BS01

Receptor Information
>1kfy Chain D (length=119) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MINPNPKRSDEPVFWGLFGAGGMWSAIIAPVMILLVGILLPLGLFPGDAL
SYERVLAFAQSFIGRVFLFLMIVLPLWCGLHRMHHAMHDLKIHVPAGKWV
FYGLAAILTVVTLIGVVTI
Ligand information
Ligand IDBRS
InChIInChI=1S/C14H11ClN2O5/c1-8(9-2-4-10(15)5-3-9)12-6-11(16(19)20)7-13(14(12)18)17(21)22/h2-8,18H,1H3/t8-/m1/s1
InChIKeyMOZUMFSUQQHSCO-MRVPVSSYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0C[C@H](c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
ACDLabs 10.04Clc1ccc(cc1)C(c2cc([N+]([O-])=O)cc([N+]([O-])=O)c2O)C
OpenEye OEToolkits 1.5.0CC(c1ccc(cc1)Cl)c2cc(cc(c2O)[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.341C[C@H](c1ccc(Cl)cc1)c2cc(cc(c2O)[N+]([O-])=O)[N+]([O-])=O
FormulaC14 H11 Cl N2 O5
Name2-[1-(4-CHLORO-PHENYL)-ETHYL]-4,6-DINITRO-PHENOL;
DNP-19
ChEMBL
DrugBankDB07490
ZINCZINC000002043435
PDB chain1kfy Chain B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kfy Crystallographic studies of the Escherichia coli quinol-fumarate reductase with inhibitors bound to the quinol-binding site.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		W14 G18
Binding residue
(residue number reindexed from 1)		W15 G19
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.28,Ki=5.2uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000104 succinate dehydrogenase activity
Biological Process
GO:0006106 fumarate metabolic process
GO:0006113 fermentation
GO:0009061 anaerobic respiration
GO:0019645 anaerobic electron transport chain
GO:0044780 bacterial-type flagellum assembly
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0045283 fumarate reductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kfy, PDBe:1kfy, PDBj:1kfy
PDBsum1kfy
PubMed11850430
UniProtP0A8Q3|FRDD_ECOLI Fumarate reductase subunit D (Gene Name=frdD)

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