Structure of PDB 8w1h Chain A Binding Site BS03

Receptor Information
>8w1h 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]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEEN
ELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFI
RIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRAL
QGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSK
SGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH
Ligand information
Ligand IDA1AEY
InChIInChI=1S/C18H18N6/c1-2-4-16-14(3-1)15(10-20-16)13-5-6-17-18(9-13)24(22-21-17)12-23-8-7-19-11-23/h1-6,9-10,19-20H,7-8,11-12H2
InChIKeySZWPVQXBHWXQID-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CN5CCNC5
ACDLabs 12.01c1cc(cc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21
FormulaC18 H18 N6
Name(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole
ChEMBL
DrugBank
ZINC
PDB chain8w1h 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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PDB8w1h Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F72 H76 F140 R144 S148 P149 A150
Binding residue
(residue number reindexed from 1)		F33 H37 F101 R105 S109 P110 A111
Annotation score1
External links
PDB RCSB:8w1h, PDBe:8w1h, PDBj:8w1h
PDBsum8w1h
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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