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BioLiP

Structure of PDB 9b17 Chain D Binding Site BS03

Receptor Information
>9b17 Chain D (length=342) 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
IRIQAESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQ
GALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSSG
YHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL
Ligand information
Ligand IDA1AH9
InChIInChI=1S/C20H22N6/c1-2-4-18-16(3-1)17(14-22-18)15-5-6-20-19(13-15)23-24-26(20)12-11-25-9-7-21-8-10-25/h1-6,13-14,21-22H,7-12H2
InChIKeySYUKRGUWSXQFQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc2c1nnn2CCN1CCNCC1)c1c[NH]c2ccccc21
CACTVS 3.385C1CN(CCN1)CCn2nnc3cc(ccc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CCN5CCNCC5
FormulaC20 H22 N6
Name(5P)-5-(1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-benzotriazole
ChEMBL
DrugBank
ZINC
PDB chain9b17 Chain D Residue 402 [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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PDB9b17 Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F72 H76 R144 A150 S151 G152 L336
Binding residue
(residue number reindexed from 1)		F34 H38 R106 A112 S113 G114 L296
Annotation score1
External links
PDB RCSB:9b17, PDBe:9b17, PDBj:9b17
PDBsum9b17
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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