Structure of PDB 8vug Chain A Binding Site BS02

Receptor Information

>8vug Chain A (length=352) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILW
ELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTAL
DFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEE
NELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEF
IRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRA
LQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGS
KAGTGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFL
EH

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

8vug Chain A 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	8vug 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 P213 F304
Binding residue (residue number reindexed from 1)	R65 E67 W170 R173 P175 F266
Annotation score	2

External links

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

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