Structure of PDB 8vtq Chain C Binding Site BS04

Receptor Information
>8vtq Chain C (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEEN
ELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFI
RIQAEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQ
GALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKA
SGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL
Ligand information
Ligand IDA1ADX
InChIInChI=1S/C20H21N5/c1-2-4-18-16(3-1)17(12-22-18)15-5-6-19-20(11-15)25(24-23-19)13-14-7-9-21-10-8-14/h1-6,11-12,14,21-22H,7-10,13H2
InChIKeyPNWXIFPGKLWYOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1cc(cc2c1nnn2CC1CCNCC1)c1c[NH]c2ccccc21
CACTVS 3.385C1CC(CCN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CC5CCNCC5
FormulaC20 H21 N5
Name(6M)-6-(1H-indol-3-yl)-1-[(piperidin-4-yl)methyl]-1H-benzotriazole
ChEMBL
DrugBank
ZINC
PDB chain8vtq 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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PDB8vtq 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)		Y3 Y6
Annotation score1
External links
PDB RCSB:8vtq, PDBe:8vtq, PDBj:8vtq
PDBsum8vtq
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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