Structure of PDB 5ti9 Chain C Binding Site BS02

Receptor Information
>5ti9 Chain C (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNRDNFKGEENELLLKSEQEK
TLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRFQKQKEVLL
SLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLM
DIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDL
FNLSTYLIPRHWIPKMNPTIHKFLEH
Ligand information
Ligand IDNFK
InChIInChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1
InChIKeyBYHJHXPTQMMKCA-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)CC(C(=O)O)N)NC=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)NC=O
ACDLabs 12.01O=C(O)C(CC(c1ccccc1NC=O)=O)N
CACTVS 3.385N[CH](CC(=O)c1ccccc1NC=O)C(O)=O
CACTVS 3.385N[C@@H](CC(=O)c1ccccc1NC=O)C(O)=O
FormulaC11 H12 N2 O4
NameN'-Formylkynurenine;
(2S)-2-amino-4-[2-(formylamino)phenyl]-4-oxobutanoic acid
ChEMBLCHEMBL3577708
DrugBank
ZINCZINC000000901361
PDB chain5ti9 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ti9 Molecular basis for catalysis and substrate-mediated cellular stabilization of human tryptophan 2,3-dioxygenase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F72 H76 R144 L147 A150 S151 G152 L336 G341 T342
Binding residue
(residue number reindexed from 1)		F33 H37 R105 L108 A111 S112 G113 L271 G276 T277
Annotation score5
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:0005515 protein binding
GO:0016597 amino acid binding
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0006568 tryptophan metabolic process
GO:0006569 tryptophan catabolic process
GO:0019441 tryptophan catabolic process to kynurenine
GO:0019442 tryptophan catabolic process to acetyl-CoA
GO:0051289 protein homotetramerization
GO:1904842 response to nitroglycerin
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ti9, PDBe:5ti9, PDBj:5ti9
PDBsum5ti9
PubMed27762317
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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