Structure of PDB 5ti9 Chain B Binding Site BS04

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 B Residue 404 [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)		R103 E105 W208 R211 T212 P213 F304 P307
Binding residue
(residue number reindexed from 1)		R66 E68 W163 R166 T167 P168 F259 P262
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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