Structure of PDB 3grv Chain A Binding Site BS01

Receptor Information
>3grv Chain A (length=262) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCFLIDKNFVNKAVESANLTKDDVVLEIGLGKGILTEELAKNAKKVYVIE
IDKSLEPYANKLKELYNNIEIIWGDALKVDLNKLDFNKVVANLPYQISSP
ITFKLIKRGFDLAVLMYQYEFAKRMVAAAGTKDYGRLSVAVQSRADVEIV
AKVPPSAFYPKPKVYSAIVKIKPNKGKYHIENENFFDDFLRAIFQHRNKS
VRKALIDSSKELNYNKDEMKKILEDFLNTNSEIKNLINEKVFKLSVKDIV
NLSNEFYRFLQN
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain3grv Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3grv Binding of adenosine-based ligands to the MjDim1 rRNA methyltransferase: implications for reaction mechanism and drug design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C11 G40 E59 I60 D84 A85 P103
Binding residue
(residue number reindexed from 1)		C2 G31 E50 I51 D75 A76 P94
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G38 E59 N101 Y104 F167
Catalytic site (residue number reindexed from 1) G29 E50 N92 Y95 F158
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0000179 rRNA (adenine-N6,N6-)-dimethyltransferase activity
GO:0003723 RNA binding
GO:0008168 methyltransferase activity
GO:0016433 rRNA (adenine) methyltransferase activity
GO:0016740 transferase activity
Biological Process
GO:0000154 rRNA modification
GO:0006364 rRNA processing
GO:0031167 rRNA methylation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3grv, PDBe:3grv, PDBj:3grv
PDBsum3grv
PubMed20163168
UniProtQ58435|RSMA_METJA Probable ribosomal RNA small subunit methyltransferase A (Gene Name=rsmA)

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