Structure of PDB 8r5r Chain D Binding Site BS01

Receptor Information
>8r5r Chain D (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLFKGEENELLLKSEQEKTLLEL
VEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEEKEEQVAEF
QKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVP
FQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSDRYKVFVDLFNLSTYLIPR
HWIPKMNPTIHKFL
Ligand information
Ligand IDY5N
InChIInChI=1S/C19H16Cl2N2/c20-16-7-4-8-17(12-16)23-18(11-14-5-2-1-3-6-14)15-9-10-19(21)22-13-15/h1-10,12-13,18,23H,11H2/t18-/m0/s1
InChIKeyFPQMXEJXTNDYME-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl
CACTVS 3.385Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1
CACTVS 3.385Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)nc3)c1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc3cccc(c3)Cl
FormulaC19 H16 Cl2 N2
Name3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
ChEMBL
DrugBank
ZINC
PDB chain8r5r Chain C Residue 501 [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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PDB8r5r Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Resolution3.078 Å
Binding residue
(original residue number in PDB)		Y42 Y45 L46
Binding residue
(residue number reindexed from 1)		Y3 Y6 L7
Annotation score1
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:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019441 tryptophan catabolic process to kynurenine

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8r5r, PDBe:8r5r, PDBj:8r5r
PDBsum8r5r
PubMed
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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