Structure of PDB 8vtq Chain C Binding Site BS03

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 C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		F72 H76 F140 R144 P149 A150
Binding residue
(residue number reindexed from 1)		F33 H37 F101 R105 P110 A111
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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