Structure of PDB 9ezj Chain B Binding Site BS02

Receptor Information
>9ezj Chain B (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWE
LDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALD
FNDFREYLSPASGFQSLQFRLLENKIGVLEENELLLKSEQEKTLLELVEA
WLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEF
QKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVP
FQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSDRYKVFVDLFNLSTYLIPR
HWIPKMNPTIHKFLYTAEY
Ligand information
Ligand IDA1H8G
InChIInChI=1S/C30H36N4O5/c1-6-39-29(36)25-27(38-5)32-26-24(17-12-18-33(26)28(25)35)34(20(4)21-13-8-7-9-14-21)30(37)31-23-16-11-10-15-22(23)19(2)3/h7-11,13-16,19-20,24H,6,12,17-18H2,1-5H3,(H,31,37)
InChIKeyMLCVKHFILIDRCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)C1=C(OC)N=C2[CH](CCCN2C1=O)N([CH](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC
CACTVS 3.385CCOC(=O)C1=C(OC)N=C2[C@@H](CCCN2C1=O)N([C@@H](C)c3ccccc3)C(=O)Nc4ccccc4C(C)C
OpenEye OEToolkits 2.0.7CCOC(=O)C1=C(N=C2C(CCCN2C1=O)N(C(C)c3ccccc3)C(=O)Nc4ccccc4C(C)C)OC
FormulaC30 H36 N4 O5
Nameethyl (9~{R})-2-methoxy-4-oxidanylidene-9-[[(1~{S})-1-phenylethyl]-[(2-propan-2-ylphenyl)carbamoyl]amino]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain9ezj Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9ezj Discovery and binding mode of small molecule inhibitors of the apo form of human TDO2
Resolution2.612 Å
Binding residue
(original residue number in PDB)		F72 H76 F129 F140 A150 F153 Q154 S155 H328
Binding residue
(residue number reindexed from 1)		F33 H37 F90 F101 A111 F114 Q115 S116 H271
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:9ezj, PDBe:9ezj, PDBj:9ezj
PDBsum9ezj
PubMed
UniProtP48775|T23O_HUMAN Tryptophan 2,3-dioxygenase (Gene Name=TDO2)

[Back to BioLiP]