Structure of PDB 6pyy Chain C Binding Site BS04

Receptor Information
>6pyy Chain C (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILW
ELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTAL
DFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPHYRDNFKGEENELL
LKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEVAEFQK
QKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQ
LLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRY
KVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH
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 402 [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)		Y42 Y45
Binding residue
(residue number reindexed from 1)		Y4 Y7
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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