Structure of PDB 8vtq Chain B Binding Site BS03

Receptor Information

>8vtq Chain B (length=347) 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
ASGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLEH

Ligand information

Ligand ID

ZIQ

InChI

InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)/t12-/m0/s1

InChIKey

ZTTWHZHBPDYSQB-LBPRGKRZSA-N

SMILES

Software	SMILES
CACTVS 3.385	C[C](N)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6	CC(Cc1c[nH]c2c1cccc2)(C(=O)O)N
OpenEye OEToolkits 2.0.6	C[C@](Cc1c[nH]c2c1cccc2)(C(=O)O)N
CACTVS 3.385	C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 12.01	NC(C(O)=O)(Cc1cnc2c1cccc2)C

Formula

C12 H14 N2 O2

Name

alpha-methyl-L-tryptophan

PDB chain

8vtq Chain B Residue 402 [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	8vtq Structural Insights into Protein-Inhibitor Interactions in Human Tryptophan Dioxygenase.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	R103 E105 W208 R211 T212 P213 F304 P307
Binding residue (residue number reindexed from 1)	R64 E66 W169 R172 T173 P174 F265 P268
Annotation score	2

External links

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

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