Structure of PDB 3grr Chain A Binding Site BS01

Receptor Information
>3grr Chain A (length=263) 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
NLSNEFYRFLQNR
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain3grr 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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PDB3grr Binding of adenosine-based ligands to the MjDim1 rRNA methyltransferase: implications for reaction mechanism and drug design.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q10 F12 L13 G38 G40 E59 I60 D84 A85 N101 P103
Binding residue
(residue number reindexed from 1)		Q1 F3 L4 G29 G31 E50 I51 D75 A76 N92 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:3grr, PDBe:3grr, PDBj:3grr
PDBsum3grr
PubMed20163168
UniProtQ58435|RSMA_METJA Probable ribosomal RNA small subunit methyltransferase A (Gene Name=rsmA)

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