Structure of PDB 6pyy Chain D Binding Site BS04

Receptor Information
>6pyy Chain D (length=347) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILW
ELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTAL
DFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEE
NELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEF
IRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRA
LQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGS
KSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH
Ligand information
Ligand IDH7S
InChIInChI=1S/C12H9FN2O2/c13-6-1-2-10-7(3-6)9(5-14-10)8-4-11(16)15-12(8)17/h1-3,5,8,14H,4H2,(H,15,16,17)/t8-/m0/s1
InChIKeyMXKLDYKORJEOPR-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)[C@@H]3CC(=O)NC3=O
OpenEye OEToolkits 2.0.6c1cc2c(cc1F)c(c[nH]2)C3CC(=O)NC3=O
CACTVS 3.385Fc1ccc2[nH]cc([C@@H]3CC(=O)NC3=O)c2c1
ACDLabs 12.01C1(C(NC(=O)C1)=O)c2cnc3c2cc(cc3)F
CACTVS 3.385Fc1ccc2[nH]cc([CH]3CC(=O)NC3=O)c2c1
FormulaC12 H9 F N2 O2
Name(3S)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
ChEMBLCHEMBL4090501
DrugBank
ZINCZINC000100427992
PDB chain6pyy Chain D Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pyy Structural Basis of Inhibitor Selectivity in Human Indoleamine 2,3-Dioxygenase 1 and Tryptophan Dioxygenase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R103 W208 R211 T212 P213 R303 F304
Binding residue
(residue number reindexed from 1)		R65 W170 R173 T174 P175 R265 F266
Annotation score1
Binding affinityMOAD: ic50=424uM
BindingDB: IC50=>50000nM
Enzymatic activity
Enzyme Commision number 1.13.11.11: tryptophan 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0004833 tryptophan 2,3-dioxygenase activity
GO:0005515 protein binding
GO:0016597 amino acid binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006568 tryptophan metabolic process
GO:0006569 tryptophan catabolic process
GO:0019441 tryptophan catabolic process to kynurenine
GO:0019442 tryptophan catabolic process to acetyl-CoA
GO:0051289 protein homotetramerization
GO:1904842 response to nitroglycerin
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6pyy, PDBe:6pyy, PDBj:6pyy
PDBsum6pyy
PubMed31682426
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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