Structure of PDB 6msn Chain A Binding Site BS02

Receptor Information
>6msn Chain A (length=532) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DFHFSAIFQPTDPHHHQTEFAKVEGSEKYVEEVEVFGRQALKVNPEALTI
LAHRAFSDVHHFFRKDHLEGWRRAIEDPEASDNDRYVATTLLKNACIAAG
RVLPSCQDTGTAIVLGKRGELCWTGGEDEKYLSKGIWNAYRYHNLRYSQT
AALDMFKECNTGDNLPAQLDLLAVPGSDYEFLFIAKGGGSANKAYLYQET
KALLNPKSLRAFIEEKLKTLGTAACPPYHIALVIGGTSAEMTMKTVKLAS
CRYYDSLPTTGDKYGRAFRDPEWEKIVMEVAQKSGIGAQFGGKYFAHQAR
VIRLPRHGASCPVGLAVSCSADRQILAHINKSGIYIEQLEQNPAQYLPTS
VKVDLKRPIDKVRQQLSQYPVGTRVMLNGTLIVARDIAHAKIKEMMDNGE
PLPEYMKTSPIYYAGPAKTPEGYASGSFGPTTAGRMDSYVDLFQSHGGSY
ITLAKGNRSKQVTDACKKHGGFYLGSIGGPAAILAKDSIKQVTCLAFPEL
GMEAVWKIEVEDFPAFIVVDDKGNDMYSKTLA
Ligand information
Ligand IDJYD
InChIInChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChIKeyNJRXVEJTAYWCQJ-REOHCLBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C([C@@H](C(=O)O)S)C(=O)O
ACDLabs 12.01C(C(=O)O)C(S)C(O)=O
OpenEye OEToolkits 2.0.6C(C(C(=O)O)S)C(=O)O
CACTVS 3.385OC(=O)C[C@H](S)C(O)=O
CACTVS 3.385OC(=O)C[CH](S)C(O)=O
FormulaC4 H6 O4 S
Name(2S)-2-sulfanylbutanedioic acid;
thiomalate
ChEMBLCHEMBL1741823
DrugBank
ZINCZINC000004692839
PDB chain6msn Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6msn Crystal Structures of Fumarate Hydratases from Leishmania major in a Complex with Inhibitor 2-Thiomalate.
Resolution1.591 Å
Binding residue
(original residue number in PDB)		Q134 D135 R173 G216 R421 T467 T468 R471
Binding residue
(residue number reindexed from 1)		Q107 D108 R146 G189 R385 T431 T432 R435
Annotation score2
Binding affinityMOAD: Ki=8.9uM
PDBbind-CN: -logKd/Ki=4.95,IC50=11.3uM
Enzymatic activity
Enzyme Commision number 4.2.1.2: fumarate hydratase.
Gene Ontology
Molecular Function
GO:0004333 fumarate hydratase activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0006106 fumarate metabolic process
GO:0006108 malate metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0020015 glycosome
GO:0097014 ciliary plasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6msn, PDBe:6msn, PDBj:6msn
PDBsum6msn
PubMed30645090
UniProtE9AE57|FUM2_LEIMA Fumarate hydratase 2 (Gene Name=FH2)

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