Structure of PDB 3fux Chain B Binding Site BS01

Receptor Information
>3fux Chain B (length=264) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASPQSVRALLERHGLFADKRFGQNFLVSEAHLRRIVEAARPFTGPVFEVG
PGLGALTRALLEAGAEVTAIEKDLRLRPVLEETLSGLPVRLVFQDALLYP
WEEVPQGSLLVANLPYHIATPLVTRLLKTGRFARLVFLVQKEVAERMTAR
PKTPAYGVLTLRVAHHAVAERLFDLPPGAFFPPPKVWSSLVRLTPTGALD
DPGLFRLVEAAFGKRRKTLLNALAAAGYPKARVEEALRALGLPPRVRAEE
LDLEAFRRLREGLE
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 B 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
Binding residue
(residue number reindexed from 1)		F21 G22 Q23 N24 G50 G52 E71 K72 D95 A96 N113 P115
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G54 E75 N117 Y120 F184
Catalytic site (residue number reindexed from 1) G50 E71 N113 Y116 F180
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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