Structure of PDB 5ti9 Chain B Binding Site BS01

Receptor Information
>5ti9 Chain B (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQIL
WELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTA
LDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRRDNFKGEENELLLKS
EQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKE
ESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMI
YFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGS
SGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKM
Ligand information
Ligand IDTRP
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
FormulaC11 H12 N2 O2
NameTRYPTOPHAN
ChEMBLCHEMBL54976
DrugBankDB00150
ZINCZINC000000083315
PDB chain5ti9 Chain A Residue 403 [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)		Y42 Y45
Binding residue
(residue number reindexed from 1)		Y5 Y8
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
View graph for
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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