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BioLiP

Structure of PDB 9b1q Chain B Binding Site BS03

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 B 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)		F72 H76 R144 A150 S151 G152 L336
Binding residue
(residue number reindexed from 1)		F33 H37 R105 A111 S112 G113 L297
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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