Structure of PDB 9at2 Chain B Binding Site BS01

Receptor Information
>9at2 Chain B (length=346) 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
RIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRAL
QGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSK
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

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PDB9at2 Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.25 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:9at2, PDBe:9at2, PDBj:9at2
PDBsum9at2
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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