Structure of PDB 8vug Chain C Binding Site BS04

Receptor Information
>8vug Chain C (length=345) 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
IRIQAKSEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQ
GALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKA
SSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL
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 D 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)		Y42 Y45
Binding residue
(residue number reindexed from 1)		Y4 Y7
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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