Structure of PDB 4ie0 Chain A Binding Site BS02

Receptor Information
>4ie0 Chain A (length=441) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMTPKDDEFYQQWQLKYPKLILREASSVSEELHKEVQEAFLTLHKHG
CLFRDLVRIQGKDLLTPVSRILIGNPGCTYKYLNTRLFTVPWPVKGSNIK
HTEAEIAAACETFLKLNDYLQIETIQALEELAAKEKADEVDIKSRAAYNV
TLLNFMDPQKMPYLKEEPYFGMGKMAVSWHHDENLVDRSAVAVYSYSCEL
EGRDPDIWHVGFKISWDIETPGLAIPLHQGDCYFMLDDLNATHQHCVLAG
SQPRFSSTHRVAECSTGTLDYILQRCQLALQNVCDDVDNDDVSLKSFEPA
VLKQGEEIHNEVEFEWLRQFWFQGNRYRKCTDWWCQPMAQLEALWKKMEG
VTNAVLHEVKREGLPVEQRNEILTAILASLTARQNLRREWHARCQSRIAR
TLPADQKPECRPYWEKDDASMPLPFDLTDIVSELRGQLLEA
Ligand information
Ligand IDPD2
InChIInChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyMJIVRKPEXXHNJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1ccnc(c1)C(O)=O
ACDLabs 10.04O=C(O)c1nccc(C(=O)O)c1
OpenEye OEToolkits 1.5.0c1cnc(cc1C(=O)O)C(=O)O
FormulaC7 H5 N O4
NamePYRIDINE-2,4-DICARBOXYLIC ACID
ChEMBLCHEMBL316034
DrugBank
ZINCZINC000000391915
PDB chain4ie0 Chain A Residue 603 [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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PDB4ie0 Structural basis for inhibition of the fat mass and obesity associated protein (FTO)
Resolution2.53 Å
Binding residue
(original residue number in PDB)		R96 H231 D233 Y295 H307 V309 R316 S318 T320
Binding residue
(residue number reindexed from 1)		R70 H180 D182 Y233 H245 V247 R254 S256 T258
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.08,IC50=8.3uM
BindingDB: IC50=8300nM
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:4ie0, PDBe:4ie0, PDBj:4ie0
PDBsum4ie0
PubMed23547775
UniProtQ9C0B1|FTO_HUMAN Alpha-ketoglutarate-dependent dioxygenase FTO (Gene Name=FTO)

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