Structure of PDB 8w2k Chain D Binding Site BS01

Receptor Information

>8w2k 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]

LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEEN
ELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFI
RIQAEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQ
GALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSSG
YHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL

Ligand information

Ligand ID

A1AE7

InChI

InChI=1S/C20H21FN6/c21-15-2-3-16-17(13-23-19(16)12-15)14-1-4-18-20(11-14)27(25-24-18)10-9-26-7-5-22-6-8-26/h1-4,11-13,22-23H,5-10H2

InChIKey

NWBMXBXPSXUWBK-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1c3c[nH]c4c3ccc(c4)F)n(nn2)CCN5CCNCC5
CACTVS 3.385	Fc1ccc2c([nH]cc2c3ccc4nnn(CCN5CCNCC5)c4c3)c1
ACDLabs 12.01	Fc1cc2[NH]cc(c3ccc4nnn(CCN5CCNCC5)c4c3)c2cc1

Formula

C20 H21 F N6

Name

(6M)-6-(6-fluoro-1H-indol-3-yl)-1-[2-(piperazin-1-yl)ethyl]-1H-benzotriazole

ChEMBL

DrugBank

ZINC

PDB chain

8w2k Chain C 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	8w2k Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution	2.45 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:8w2k, PDBe:8w2k, PDBj:8w2k
PDBsum	8w2k
PubMed	39106326
UniProt	P48775\|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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