Structure of PDB 4nrq Chain A Binding Site BS01

Receptor Information
>4nrq Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EQQLQKEEEARKVKSGIRQMRLFSQDECAKIEARIDEVVSRAEKGLYNEH
TVDRAPLRNKYFFGEGYTGQERLYPPGDVDEIPEWVHQLVIQKLVEHRVI
PEGFVNSAVINDYQPGGCIVSHVDPIHIFERPIVSVSFFSDSALCFGCKF
QFKPIRVSEPVLSLPVRRGSVTVLSGYAADEITHCIRPQDIKERRAVIIL
RKTRLDAPRL
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 chain4nrq Chain A Residue 301 [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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PDB4nrq Crystal structures of the human RNA demethylase Alkbh5 reveal basis for substrate recognition
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N193 Y195 I201 H204 L226 H266 I268 R277 V279 I281
Binding residue
(residue number reindexed from 1)		N111 Y113 I119 H122 L144 H184 I186 R195 V197 I199
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.46,IC50=347.2uM
Enzymatic activity
Enzyme Commision number 1.14.11.53: mRNA N(6)-methyladenine demethylase.
Gene Ontology
Molecular Function
GO:0035515 oxidative RNA demethylase activity
Biological Process
GO:0006397 mRNA processing

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4nrq, PDBe:4nrq, PDBj:4nrq
PDBsum4nrq
PubMed24616105
UniProtQ6P6C2|ALKB5_HUMAN RNA demethylase ALKBH5 (Gene Name=ALKBH5)

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