Structure of PDB 8vzv Chain BBB Binding Site BS04

Receptor Information

>8vzv Chain BBB (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQIL
WELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTA
LDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYYRDNFKGEENEL
LLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRI
QAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQG
ALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAG
SGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL

Ligand information

Ligand ID

A1AER

InChI

InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)

InChIKey

JDBSZVDIUIRSDG-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]cc2/C=C/c3[nH]nnn3
CACTVS 3.385	Fc1ccc2c([nH]cc2\C=C\c3[nH]nnn3)c1
CACTVS 3.385	Fc1ccc2c([nH]cc2C=Cc3[nH]nnn3)c1
ACDLabs 12.01	Fc1cc2[NH]cc(/C=C/c3nnn[NH]3)c2cc1

Formula

C11 H8 F N5

Name

6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole

ChEMBL

DrugBank

ZINC

PDB chain

8vzv Chain BBB 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	8vzv Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution	2.29 Å
Binding residue (original residue number in PDB)	F72 R144 A150 G341
Binding residue (residue number reindexed from 1)	F35 R107 A113 G300
Annotation score	1

External links

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

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