Structure of PDB 9b1q Chain B Binding Site BS01

Receptor Information
>9b1q Chain B (length=345) 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
QGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSS
GYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH
Ligand information
Ligand IDA1AH8
InChIInChI=1S/C18H18N6/c1-2-4-16-14(3-1)15(10-20-16)13-5-6-18-17(9-13)21-22-24(18)12-23-8-7-19-11-23/h1-6,9-10,19-20H,7-8,11-12H2
InChIKeyYHFZKNPKEVXLSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)nnn4CN5CCNC5
ACDLabs 12.01c1c(ccc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21
CACTVS 3.385C1CN(CN1)Cn2nnc3cc(ccc23)c4c[nH]c5ccccc45
FormulaC18 H18 N6
Name(5P)-1-[(imidazolidin-1-yl)methyl]-5-(1H-indol-3-yl)-1H-1,2,3-benzotriazole
ChEMBL
DrugBank
ZINC
PDB chain9b1q Chain A 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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PDB9b1q Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.624 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:9b1q, PDBe:9b1q, PDBj:9b1q
PDBsum9b1q
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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