Structure of PDB 6mso Chain A Binding Site BS02

Receptor Information
>6mso Chain A (length=540) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFNFVPLVSKVSHKETKYRLLTKDYVSVVQPGAGLPEMLRVDPAALTLL
SSTAFDDVEHLLRSSHLMSLRKIFDDPEASDNDKFVALQLLKNANISSAR
LLPGCQDTGTAIIAGYRGDQVFVPGNDEEALSRGVYDIFQKRNFRYSQNV
PLSMYDEKNTGTNLPAQIDLYASKGMEYSFMFVAKGGGSANKSFLLQETK
SVLNPKSLRNFLKEKLAMFGTSACPPYHVAVVIGGTSAEMTMKVLKYASC
HYYDDLITKPDMKTGYTFRDLELEEEVLKVCQNIGMGAQFGGKYYAHDVR
VIRMPRHGASCPIGIGVSCSADRQALGKINKDGVWLEELEMEPSQYLPDL
KEDELLKTPAVMVNLNRPMPEVLQELSKHPVRTRLSLTGTIIVARDSAHA
RMREMLEAGKPLPQYMKEHPVYYAGPAKQPDGLPSGSFGPTTAGRMDPFV
DLFQSHGGSMVMLAKGNRSKQVTKACHKYGGFYLGSIGGPAAVLAQNAIK
KVECLDMKDLGMEAVWRIEVENFPAFIVVDDKGNDFFEQL
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 chain6mso Chain A Residue 608 [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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PDB6mso Crystal Structures of Fumarate Hydratases from Leishmania major in a Complex with Inhibitor 2-Thiomalate.
Resolution2.053 Å
Binding residue
(original residue number in PDB)		Q115 D116 R154 G197 R404 T451 K474
Binding residue
(residue number reindexed from 1)		Q106 D107 R145 G188 R395 T442 K465
Annotation score2
Binding affinityMOAD: Ki=3uM
PDBbind-CN: -logKd/Ki=5.42,IC50=3.8uM
Enzymatic activity
Enzyme Commision number 4.2.1.2: fumarate hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
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:0006099 tricarboxylic acid cycle
GO:0006106 fumarate metabolic process
GO:0006108 malate metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6mso, PDBe:6mso, PDBj:6mso
PDBsum6mso
PubMed30645090
UniProtQ4QAU9|FUM1_LEIMA Fumarate hydratase 1, mitochondrial (Gene Name=FH1)

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