Structure of PDB 8r5r Chain C Binding Site BS01

Receptor Information
>8r5r Chain C (length=317) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLKGEENELLLKSEQEKTLLELV
EAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVA
EFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQ
VPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSRYKVFVDLFNLSTYLIP
RHWIPKMNPTIHKFLEH
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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		F72 H76 F140 P149 G152 F153 Q154 S155 H328 V332 M335
Binding residue
(residue number reindexed from 1)		F33 H37 F101 P110 G113 F114 Q115 S116 H273 V277 M280
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)

[Back to BioLiP]