Structure of PDB 3fuu Chain A Binding Site BS01

Receptor Information
>3fuu Chain A (length=263) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPQSVRALLERHGLFADKRFGQNFLVSEAHLRRIVEAARPFTGPVFEVGP
GLGALTRALLEAGAEVTAIEKDLRLRPVLEETLSGLPVRLVFQDALLYPW
EEVPQGSLLVANLPYHIATPLVTRLLKTGRFARLVFLVQKEVAERMTARP
KTPAYGVLTLRVAHHAVAERLFDLPPGAFFPPPKVWSSLVRLTPTGALDD
PGLFRLVEAAFGKRRKTLLNALAAAGYPKARVEEALRALGLPPRVRAEEL
DLEAFRRLREGLE
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 chain3fuu Chain A Residue 0 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fuu Structural rearrangements in the active site of the Thermus thermophilus 16S rRNA methyltransferase KsgA in a binary complex with 5'-methylthioadenosine.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		F25 Q27 G54 G56 E75 K76 D99 A100 P119 I122
Binding residue
(residue number reindexed from 1)		F20 Q22 G49 G51 E70 K71 D94 A95 P114 I117
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) G54 E75 N117 Y120 F184
Catalytic site (residue number reindexed from 1) G49 E70 N112 Y115 F179
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:3fuu, PDBe:3fuu, PDBj:3fuu
PDBsum3fuu
PubMed19285505
UniProtQ5SM60|RSMA_THET8 Ribosomal RNA small subunit methyltransferase A (Gene Name=rsmA)

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