Structure of PDB 8r5r Chain D Binding Site BS03

Receptor Information
>8r5r Chain D (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLFKGEENELLLKSEQEKTLLEL
VEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEEKEEQVAEF
QKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVP
FQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSDRYKVFVDLFNLSTYLIPR
HWIPKMNPTIHKFL
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 chain8r5r Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8r5r Discovery and binding mode of a small molecule inhibitor of the apo form of human TDO2
Resolution3.078 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 W154 R157 T158 P159 F247 P250
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:8r5r, PDBe:8r5r, PDBj:8r5r
PDBsum8r5r
PubMed
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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