Structure of PDB 6ak4 Chain A Binding Site BS02

Receptor Information
>6ak4 Chain A (length=425) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHG
CLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGAEIA
AACETFLKLNDYLQIETIQALEELAADIKSRAAYNVTLLNFMDPQKMPYL
KEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCEGRDPDIWHVGFKISW
DIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGSQPRFSSTHRVAECST
GTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAVLKQGEEIHNEVEFEW
LRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGVTNAVLHEVKREGLPV
EQRNEILTAILASLTARQNLRREWHARCQSRIARTLPADQKPECRPYWEK
DDASMPLPFDLTDIVSELRGQLLEA
Ligand information
Ligand IDPD9
InChIInChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
InChIKeyJRURYQJSLYLRLN-BJMVGYQFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCN(CC)C(=O)/C(=C/c1cc(c(c(c1)O)O)[N+](=O)[O-])/C#N
OpenEye OEToolkits 2.0.4CCN(CC)C(=O)C(=Cc1cc(c(c(c1)O)O)[N+](=O)[O-])C#N
CACTVS 3.385CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C#N
CACTVS 3.385CCN(CC)C(=O)C(=C/c1cc(O)c(O)c(c1)[N+]([O-])=O)/C#N
FormulaC14 H15 N3 O5
Name(~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide
ChEMBLCHEMBL953
DrugBankDB00494
ZINCZINC000035342787
PDB chain6ak4 Chain A Residue 602 [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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PDB6ak4 Identification of entacapone as a chemical inhibitor of FTO mediating metabolic regulation through FOXO1.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R96 Y108 N205 H231 D233 Y295 R316 T320 R322
Binding residue
(residue number reindexed from 1)		R70 Y82 N140 H166 D168 Y217 R238 T242 R244
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.46,IC50=3.5uM
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
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Biological Process
External links
PDB RCSB:6ak4, PDBe:6ak4, PDBj:6ak4
PDBsum6ak4
PubMed30996080
UniProtQ9C0B1|FTO_HUMAN Alpha-ketoglutarate-dependent dioxygenase FTO (Gene Name=FTO)

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