Structure of PDB 2nw9 Chain A Binding Site BS01

Receptor Information
>2nw9 Chain A (length=265) Species: 340 (Xanthomonas campestris pv. campestris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHEL
RAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDV
LGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLY
EEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWRE
YSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALAL
TFFPELFDVRTSVGV
Ligand information
Ligand IDFT6
InChIInChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKeyYMEXGEAJNZRQEH-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1c[nH]c2cc(F)ccc12)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc2c1ccc(F)cc1nc2
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[nH]cc2CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2cc(F)ccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)[nH]cc2C[C@@H](C(=O)O)N
FormulaC11 H11 F N2 O2
Name6-FLUORO-L-TRYPTOPHAN;
(S)-2-AMINO-3-(6-FLUORO-1H-INDOL-3-YL)PROPANOIC ACID
ChEMBL
DrugBank
ZINCZINC000000056393
PDB chain2nw9 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nw9 Molecular insights into substrate recognition and catalysis by tryptophan 2,3-dioxygenase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F51 H55 Y113 R117 L120 S123 G253 T254
Binding residue
(residue number reindexed from 1)		F32 H36 Y94 R98 L101 S104 G234 T235
Annotation score3
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:2nw9, PDBe:2nw9, PDBj:2nw9
PDBsum2nw9
PubMed17197414
UniProtQ8PDA8|T23O_XANCP Tryptophan 2,3-dioxygenase (Gene Name=kynA)

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