Structure of PDB 4ie6 Chain A Binding Site BS02

Receptor Information
>4ie6 Chain A (length=447) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTL
HKHGCLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKG
SNIKHTEAEIAAACETFLKLNDYLQIETIQALEELAAKEKANEDEVDIKS
RAAYNVTLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVY
SYSCELEGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQ
HCVLAGSQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSL
KSFEPAVLKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEAL
WKKMEGVTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARC
QSRIARTLPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA
Ligand information
Ligand IDUN9
InChIInChI=1S/C12H9ClN2O4/c13-11-7-4-2-1-3-6(7)10(18)9(15-11)12(19)14-5-8(16)17/h1-4,18H,5H2,(H,14,19)(H,16,17)
InChIKeyOUQVKRKGTAUJQA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNC(=O)c1nc(Cl)c2ccccc2c1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c(nc2Cl)C(=O)NCC(=O)O)O
ACDLabs 10.04O=C(O)CNC(=O)c1nc(Cl)c2c(c1O)cccc2
FormulaC12 H9 Cl N2 O4
NameN-[(1-CHLORO-4-HYDROXYISOQUINOLIN-3-YL)CARBONYL]GLYCINE
ChEMBLCHEMBL426560
DrugBankDB08687
ZINCZINC000000007670
PDB chain4ie6 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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PDB4ie6 Structural basis for inhibition of the fat mass and obesity associated protein (FTO)
Resolution2.5036 Å
Binding residue
(original residue number in PDB)		R96 Y108 V228 H231 D233 Y295 H307 V309 R316 S318 T320 R322
Binding residue
(residue number reindexed from 1)		R74 Y86 V183 H186 D188 Y239 H251 V253 R260 S262 T264 R266
Annotation score1
Binding affinityMOAD: ic50=2.8uM
PDBbind-CN: -logKd/Ki=5.55,IC50=2.8uM
BindingDB: IC50=2800nM
Enzymatic activity
Enzyme Commision number 1.14.11.-
1.14.11.53: mRNA N(6)-methyladenine demethylase.
Gene Ontology
Molecular Function
GO:0008198 ferrous iron binding
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0016740 transferase activity
GO:0035515 oxidative RNA demethylase activity
GO:0035516 broad specificity oxidative DNA demethylase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
GO:1990931 mRNA N6-methyladenosine dioxygenase activity
GO:1990984 tRNA demethylase activity
Biological Process
GO:0001659 temperature homeostasis
GO:0006307 DNA alkylation repair
GO:0010883 regulation of lipid storage
GO:0016180 snRNA processing
GO:0040014 regulation of multicellular organism growth
GO:0042245 RNA repair
GO:0044065 regulation of respiratory system process
GO:0060612 adipose tissue development
GO:0061157 mRNA destabilization
GO:0070350 regulation of white fat cell proliferation
GO:0090335 regulation of brown fat cell differentiation
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0016607 nuclear speck
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ie6, PDBe:4ie6, PDBj:4ie6
PDBsum4ie6
PubMed23547775
UniProtQ9C0B1|FTO_HUMAN Alpha-ketoglutarate-dependent dioxygenase FTO (Gene Name=FTO)

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