Structure of PDB 8qv7 Chain B Binding Site BS01

Receptor Information
>8qv7 Chain B (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQFKGEENELLLKSEQEKTLLE
LVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRQVAEFQKQKEVLL
SLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLM
DIDSLMTKWRYNHVCMVHRMLGVSDRYKVFVDLFNLSTYLIPRHWIPKMN
PTIHKFLEHH
Ligand information
Ligand IDZIQ
InChIInChI=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
InChIKeyZTTWHZHBPDYSQB-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C](N)(Cc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.6CC(Cc1c[nH]c2c1cccc2)(C(=O)O)N
OpenEye OEToolkits 2.0.6C[C@](Cc1c[nH]c2c1cccc2)(C(=O)O)N
CACTVS 3.385C[C@](N)(Cc1c[nH]c2ccccc12)C(O)=O
ACDLabs 12.01NC(C(O)=O)(Cc1cnc2c1cccc2)C
FormulaC12 H14 N2 O2
Namealpha-methyl-L-tryptophan
ChEMBL
DrugBank
ZINCZINC000000039095
PDB chain8qv7 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qv7 Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Resolution2.66 Å
Binding residue
(original residue number in PDB)		R103 E105 W208 R211 T212 P213 F304 H391
Binding residue
(residue number reindexed from 1)		R64 E66 W155 R158 T159 P160 F239 H309
Annotation score2
Enzymatic activity
Enzyme Commision number 1.13.11.11: tryptophan 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0004833 tryptophan 2,3-dioxygenase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019441 tryptophan catabolic process to kynurenine

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8qv7, PDBe:8qv7, PDBj:8qv7
PDBsum8qv7
PubMed
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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