Structure of PDB 8vug Chain A Binding Site BS03

Receptor Information
>8vug Chain A (length=352) 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
KAGTGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL
EH
Ligand information
Ligand IDA1AD1
InChIInChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-20-19(11-15)23-24-25(20)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2
InChIKeyNBQLAWNYPHEUQJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
CACTVS 3.385C1CC(CCN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CC5CCNCC5
FormulaC20 H21 N5
Name(5P)-5-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
ChEMBL
DrugBank
ZINC
PDB chain8vug Chain A Residue 403 [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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PDB8vug Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F72 H76 R144 A150 S151 G152 L336 G341 T342
Binding residue
(residue number reindexed from 1)		F34 H38 R106 A112 S113 G114 L298 G303 T304
Annotation score1
External links
PDB RCSB:8vug, PDBe:8vug, PDBj:8vug
PDBsum8vug
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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