Structure of PDB 6aej Chain A Binding Site BS01

Receptor Information
>6aej Chain A (length=421) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHG
CLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKEAEIA
AACETFLKLNDYLQIETIQALEELAADIKSRAAYNVTLLNFMDPQKMPYL
KEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCEGRDPDIWHVGFKISW
DIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECST
GTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEW
LRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPV
EQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADQKPECRPYWEK
DDASMPLPFDLTDIVSELRGQ
Ligand information
Ligand ID7YC
InChIInChI=1S/C14H13N3O6/c15-7-10(14(20)16-2-1-3-23-8-16)4-9-5-11(17(21)22)13(19)12(18)6-9/h4-6,18-19H,1-3,8H2/b10-4+
InChIKeyYQUZHVFIMWTUKR-ONNFQVAWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(cc(c(c1[N+](=O)[O-])O)O)C=C(C#N)C(=O)N2CCCOC2
OpenEye OEToolkits 2.0.6c1c(cc(c(c1[N+](=O)[O-])O)O)/C=C(\C#N)/C(=O)N2CCCOC2
CACTVS 3.385Oc1cc(\C=C(/C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
CACTVS 3.385Oc1cc(C=C(C#N)C(=O)N2CCCOC2)cc(c1O)[N+]([O-])=O
FormulaC14 H13 N3 O6
Name(E)-3-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1,3-oxazinan-3-ylcarbonyl)prop-2-enenitrile
ChEMBLCHEMBL4435048
DrugBank
ZINC
PDB chain6aej Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6aej Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y108 N205 H231 D233 E234 Y295 V309 R316 S318 T320 R322
Binding residue
(residue number reindexed from 1)		Y82 N140 H166 D168 E169 Y217 V231 R238 S240 T242 R244
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.-
1.14.11.53: mRNA N(6)-methyladenine demethylase.
Gene Ontology
Molecular Function
GO:0035515 oxidative RNA demethylase activity
GO:0035516 broad specificity oxidative DNA demethylase activity
Biological Process
GO:0006307 DNA alkylation repair
GO:0040014 regulation of multicellular organism growth
GO:0042245 RNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6aej, PDBe:6aej, PDBj:6aej
PDBsum6aej
PubMed30996080
UniProtQ9C0B1|FTO_HUMAN Alpha-ketoglutarate-dependent dioxygenase FTO (Gene Name=FTO)

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