Structure of PDB 8w1h Chain B Binding Site BS01

Receptor Information

>8w1h Chain B (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYRHYRDNFKGEENEL
LLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRI
QAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQG
ALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKGY
HYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH

Ligand information

Ligand ID

A1AEY

InChI

InChI=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

InChIKey

SZWPVQXBHWXQID-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	C1CN(CN1)Cn2nnc3ccc(cc23)c4c[nH]c5ccccc45
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)c3ccc4c(c3)n(nn4)CN5CCNC5
ACDLabs 12.01	c1cc(cc2c1nnn2CN1CCNC1)c1c[NH]c2ccccc21

Formula

C18 H18 N6

Name

(6M)-1-[(imidazolidin-1-yl)methyl]-6-(1H-indol-3-yl)-1H-benzotriazole

ChEMBL

DrugBank

ZINC

PDB chain

8w1h Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8w1h Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	Y42 Y45
Binding residue (residue number reindexed from 1)	Y3 Y6
Annotation score	1

External links

PDB	RCSB:8w1h, PDBe:8w1h, PDBj:8w1h
PDBsum	8w1h
PubMed	39106326
UniProt	P48775\|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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