Structure of PDB 4ysy Chain F Binding Site BS04

Receptor Information
>4ysy Chain F (length=250) Species: 6253 (Ascaris suum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRIKTFEIYRFNPEEPGAKPKLQKFDVDLDKCGTMVLDALIKIKNEVDPT
LTFRRSCREGICGSCAMNIAGENTLACICNIDQNTSKTTKIYPLPHMFVI
KDLVPDMNLFYAQYASIQPWLQKKTKINLGEKQQYQSIKEQEKLDGLYEC
ILCACCSASCPSYWWNADKYLGPAVLMQAYRWIIDSRDDSAAERLARMQD
GFSAFKCHTIMNCTKTCPKHLNPARAIGEIKMLLTKMKTKPAPLPTPANF
Ligand information
Ligand IDE24
InChIInChI=1S/C15H10Cl2F3NO/c16-10-6-5-9(13(17)7-10)8-21-14(22)11-3-1-2-4-12(11)15(18,19)20/h1-7H,8H2,(H,21,22)
InChIKeyJPTXMUZNWHRWNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)NCc2ccc(cc2Cl)Cl)C(F)(F)F
ACDLabs 12.01Clc1c(ccc(c1)Cl)CNC(=O)c2c(cccc2)C(F)(F)F
CACTVS 3.385FC(F)(F)c1ccccc1C(=O)NCc2ccc(Cl)cc2Cl
FormulaC15 H10 Cl2 F3 N O
NameN-(2,4-dichlorobenzyl)-2-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINCZINC000006284606
PDB chain4ysy Chain F Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ysy Structural Insights into the Molecular Design of Flutolanil Derivatives Targeted for Fumarate Respiration of Parasite Mitochondria
Resolution3.1 Å
Binding residue
(original residue number in PDB)		P193 S194 W197 H240
Binding residue
(residue number reindexed from 1)		P161 S162 W165 H208
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.5.1: succinate dehydrogenase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008177 succinate dehydrogenase (quinone) activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051537 2 iron, 2 sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006099 tricarboxylic acid cycle
GO:0006121 mitochondrial electron transport, succinate to ubiquinone
GO:0009060 aerobic respiration
GO:0022904 respiratory electron transport chain
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0031966 mitochondrial membrane
GO:0045273 respiratory chain complex II (succinate dehydrogenase)

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ysy, PDBe:4ysy, PDBj:4ysy
PDBsum4ysy
PubMed26198225
UniProtO44074|SDHB_ASCSU Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (Gene Name=SDHB)

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