Structure of PDB 6msn Chain B Binding Site BS01

Receptor Information
>6msn Chain B (length=531) 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
VIRLPRHGASCPVGLAVSCSADRQILAHINKSGIYIEQLEQNPAQYLPSV
KVDLKRPIDKVRQQLSQYPVGTRVMLNGTLIVARDIAHAKIKEMMDNGEP
LPEYMKTSPIYYAGPAKTPEGYASGSFGPTTAGRMDSYVDLFQSHGGSYI
TLAKGNRSKQVTDACKKHGGFYLGSIGGPAAILAKDSIKQVTCLAFPELG
MEAVWKIEVEDFPAFIVVDDKGNDMYSKTLA
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6msn Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		C133 D135 A251 C252 C346 A348 K491
Binding residue
(residue number reindexed from 1)		C106 D108 A224 C225 C319 A321 K454
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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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