Structure of PDB 9at2 Chain A Binding Site BS03

Receptor Information
>9at2 Chain A (length=346) 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
SGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH
Ligand information
Ligand IDA1AF5
InChIInChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-19-20(13-15)26(24-23-19)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2
InChIKeyRBVHLCAWUKSDHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CCN5CCNCC5
CACTVS 3.385C1CN(CCN1)CCn2nnc3ccc(cc23)c4c[nH]c5ccccc45
ACDLabs 12.01c1cc(cc2c1nnn2CCN1CCNCC1)c1c[NH]c2ccccc21
FormulaC20 H22 N6
Name(6M)-6-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
ChEMBL
DrugBank
ZINC
PDB chain9at2 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9at2 Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F72 H76 R144 S148 P149 A150
Binding residue
(residue number reindexed from 1)		F34 H38 R106 S110 P111 A112
Annotation score1
External links
PDB RCSB:9at2, PDBe:9at2, PDBj:9at2
PDBsum9at2
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

[Back to BioLiP]