Structure of PDB 7p46 Chain B Binding Site BS02

Receptor Information
>7p46 Chain B (length=281) Species: 190485 (Xanthomonas campestris pv. campestris str. ATCC 33913) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQS
QTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVL
ETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAG
QARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPV
FERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTG
GSSGVGFLQQALALTFFPELFDVRTSVGVDN
Ligand information
Ligand IDKYN
InChIInChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
InChIKeyYGPSJZOEDVAXAB-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)N
CACTVS 3.370N[C@@H](CC(=O)c1ccccc1N)C(O)=O
ACDLabs 12.01O=C(c1ccccc1N)CC(C(=O)O)N
CACTVS 3.370N[CH](CC(=O)c1ccccc1N)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N
FormulaC10 H12 N2 O3
Name(2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid;
L-KYNURENINE
ChEMBLCHEMBL498416
DrugBankDB02070
ZINCZINC000000895186
PDB chain7p46 Chain B Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7p46 Binding of l-kynurenine to X. campestris tryptophan 2,3-dioxygenase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F51 S55 Y113 R117 S123 G253 T254
Binding residue
(residue number reindexed from 1)		F46 S50 Y108 R112 S118 G248 T249
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
GO:0051213 dioxygenase activity
Biological Process
GO:0006569 tryptophan catabolic process
GO:0019441 tryptophan catabolic process to kynurenine
GO:0019442 tryptophan catabolic process to acetyl-CoA

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7p46, PDBe:7p46, PDBj:7p46
PDBsum7p46
PubMed34571402
UniProtQ8PDA8|T23O_XANCP Tryptophan 2,3-dioxygenase (Gene Name=kynA)

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