Structure of PDB 7lu7 Chain CCC Binding Site BS04

Receptor Information
>7lu7 Chain CCC (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILW
ELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTAL
DFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRYRDNFKGEENELLLKS
EQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEEEQVAEFQ
KQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPF
QLLTSLMDIDSLMTKWRYNHVCMVHRMLGSYHYLRSTVSDRYKVFVDLFN
LSTYLIPRHWIPKMNPTIHKFLE
Ligand information
Ligand ID5PK
InChIInChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2/t16-,18+/m0/s1
InChIKeyYTRRAUACYORZLX-FUHWJXTLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H](C[C@@H]1n2cncc2c3ccccc13)C4CCCCC4
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3cncn3[C@H]2C[C@H](C4CCCCC4)O
OpenEye OEToolkits 2.0.4c1ccc2c(c1)-c3cncn3C2CC(C4CCCCC4)O
CACTVS 3.385O[CH](C[CH]1n2cncc2c3ccccc13)C4CCCCC4
FormulaC18 H22 N2 O
Name(1~{R})-1-cyclohexyl-2-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]ethanol
ChEMBLCHEMBL3752711
DrugBank
ZINCZINC000095616584
PDB chain7lu7 Chain DDD Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7lu7 Human TDO (hTDO) in complex with NLG919 analog
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y42 Y45
Binding residue
(residue number reindexed from 1)		Y4 Y7
Annotation score1
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:7lu7, PDBe:7lu7, PDBj:7lu7
PDBsum7lu7
PubMed39106326
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

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