Structure of PDB 3fux Chain C Binding Site BS01

Receptor Information
>3fux Chain C (length=265) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LASPQSVRALLERHGLFADKRFGQNFLVSEAHLRRIVEAARPFTGPVFEV
GPGLGALTRALLEAGAEVTAIEKDLRLRPVLEETLSGLPVRLVFQDALLY
PWEEVPQGSLLVANLPYHIATPLVTRLLKTGRFARLVFLVQKEVAERMTA
RPKTPAYGVLTLRVAHHAVAERLFDLPPGAFFPPPKVWSSLVRLTPTGAL
DDPGLFRLVEAAFGKRRKTLLNALAAAGYPKARVEEALRALGLPPRVRAE
ELDLEAFRRLREGLE
Ligand information
Ligand IDMTA
InChIInChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyWUUGFSXJNOTRMR-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSC)N
CACTVS 3.341CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
FormulaC11 H15 N5 O3 S
Name5'-DEOXY-5'-METHYLTHIOADENOSINE
ChEMBLCHEMBL277041
DrugBankDB02282
ZINCZINC000004228245
PDB chain3fux Chain C Residue 272 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fux Structural rearrangements in the active site of the Thermus thermophilus 16S rRNA methyltransferase KsgA in a binary complex with 5'-methylthioadenosine.
Resolution1.68 Å
Binding residue
(original residue number in PDB)		F25 G26 Q27 N28 G54 G56 E75 K76 D99 A100 N117 P119 H121
Binding residue
(residue number reindexed from 1)		F22 G23 Q24 N25 G51 G53 E72 K73 D96 A97 N114 P116 H118
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G54 E75 N117 Y120 F184
Catalytic site (residue number reindexed from 1) G51 E72 N114 Y117 F181
Enzyme Commision number 2.1.1.182: 16S rRNA (adenine(1518)-N(6)/adenine(1519)-N(6))-dimethyltransferase.
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:0052908 16S rRNA (adenine(1518)-N(6)/adenine(1519)-N(6))-dimethyltransferase activity
Biological Process
GO:0000154 rRNA modification
GO:0006364 rRNA processing
GO:0031167 rRNA methylation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fux, PDBe:3fux, PDBj:3fux
PDBsum3fux
PubMed19285505
UniProtQ5SM60|RSMA_THET8 Ribosomal RNA small subunit methyltransferase A (Gene Name=rsmA)

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