Structure of PDB 4nj4 Chain B Binding Site BS02

Receptor Information
>4nj4 Chain B (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEEEARKVKSGIRQMRLFSQDECAKIEARIDEVVSRAEKGLYNEHTVDRA
PLRNKYFFGEGYTYGQERLYPPGDVDEIPEWVHQLVIQKLVEHRVIPEGF
VNSAVINDYQPGGCIVSHVDPIHIFERPIVSVSFFSDSALCFGCKFQFKP
IRVSEPVLSLPVRRGSVTVLSGYAADEITHCIRPQDIKERRAVIILRKTR
LDAPRL
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 chain4nj4 Chain B Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nj4 Structure of human RNA N6-methyladenine demethylase ALKBH5 provides insights into its mechanisms of nucleic acid recognition and demethylation.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		R130 C200 I201 V202 Q233
Binding residue
(residue number reindexed from 1)		R53 C114 I115 V116 Q147
Annotation score1
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:4nj4, PDBe:4nj4, PDBj:4nj4
PDBsum4nj4
PubMed24489119
UniProtQ6P6C2|ALKB5_HUMAN RNA demethylase ALKBH5 (Gene Name=ALKBH5)

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