Structure of PDB 6vbn Chain A Binding Site BS02

Receptor Information
>6vbn Chain A (length=344) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEEN
ELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFI
RIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRAL
QGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSK
AGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNP
Ligand information
Ligand IDQVY
InChIInChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
InChIKeyWENBZVXOQQBSHR-BPLDGKMQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cncn3C2C4CCOCC4O
CACTVS 3.385O[CH]1COCC[CH]1[CH]2n3cncc3c4ccccc24
OpenEye OEToolkits 2.0.7c1ccc2c(c1)-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O
ACDLabs 12.01c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
CACTVS 3.385O[C@@H]1COCC[C@H]1[C@@H]2n3cncc3c4ccccc24
FormulaC15 H16 N2 O2
Name1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
ChEMBLCHEMBL4548068
DrugBank
ZINC
PDB chain6vbn Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6vbn Implementation of the CYP Index for the Design of Selective Tryptophan-2,3-dioxygenase Inhibitors.
Resolution3.18 Å
Binding residue
(original residue number in PDB)		F72 H76 L147 A150 G152
Binding residue
(residue number reindexed from 1)		F33 H37 L108 A111 G113
Annotation score1
Binding affinityBindingDB: EC50=72nM
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:6vbn, PDBe:6vbn, PDBj:6vbn
PDBsum6vbn
PubMed32292562
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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