Structure of PDB 4ie5 Chain A Binding Site BS02

Receptor Information
>4ie5 Chain A (length=440) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHG
CLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGSNIT
EAEIAAACETFLKLNDYLQIETIQALEELAAKEKANDEVDIKSRAAYNVT
LLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCELE
GRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAGS
QPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPAV
LKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEGV
TNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIART
LPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA
Ligand information
Ligand IDMD6
InChIInChI=1S/C8H8N2O4/c11-5-2-1-3-9-7(5)8(14)10-4-6(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)
InChIKeyIZQMRNMMPSNPJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CNC(=O)c1ncccc1O
ACDLabs 12.01O=C(c1ncccc1O)NCC(=O)O
OpenEye OEToolkits 1.7.2c1cc(c(nc1)C(=O)NCC(=O)O)O
FormulaC8 H8 N2 O4
NameN-[(3-hydroxypyridin-2-yl)carbonyl]glycine
ChEMBLCHEMBL1256568
DrugBank
ZINCZINC000033978615
PDB chain4ie5 Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ie5 Structural basis for inhibition of the fat mass and obesity associated protein (FTO)
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R96 N205 H231 D233 Y295 H307 V309 R316 S318 R322
Binding residue
(residue number reindexed from 1)		R70 N153 H179 D181 Y232 H244 V246 R253 S255 R259
Annotation score1
Binding affinityMOAD: ic50=15uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15uM
BindingDB: IC50=15000nM
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:4ie5, PDBe:4ie5, PDBj:4ie5
PDBsum4ie5
PubMed23547775
UniProtQ9C0B1|FTO_HUMAN Alpha-ketoglutarate-dependent dioxygenase FTO (Gene Name=FTO)

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