Structure of PDB 8r5q Chain A Binding Site BS01

Receptor Information

>8r5q Chain A (length=314) Species: 9606 (Homo sapiens)

LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQKGEENELLLKSEQEKTLLEL
VEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQV
AEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRF
QVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSYKVFVDLFNLSTYLIP
RHWIPKMNPTIHKF

Ligand information

• Ligand ID: Y5N
• InChI: InChI=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
• InChIKey: FPQMXEJXTNDYME-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)CC(c2ccc(nc2)Cl)Nc3cccc(c3)Cl
  CACTVS 3.385: Clc1cccc(N[CH](Cc2ccccc2)c3ccc(Cl)nc3)c1
  CACTVS 3.385: Clc1cccc(N[C@@H](Cc2ccccc2)c3ccc(Cl)nc3)c1
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C[C@@H](c2ccc(nc2)Cl)Nc3cccc(c3)Cl
• Formula: C19 H16 Cl2 N2
• Name: 3-chloranyl-~{N}-[(1~{S})-1-(6-chloranylpyridin-3-yl)-2-phenyl-ethyl]aniline
• PDB chain: 8r5q Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8r5q Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
• Resolution: 2.62 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 H274 V278 M281
• Annotation score: 1

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

External links

• PDB: RCSB:8r5q, PDBe:8r5q, PDBj:8r5q
• PDBsum: 8r5q
• UniProt: P48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)