Structure of PDB 1qao Chain A Binding Site BS01

Receptor Information
>1qao Chain A (length=236) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAI
EIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNIST
DIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMV
PREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFT
KNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain1qao Chain A Residue 245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qao The 2.2 A structure of the rRNA methyltransferase ErmC' and its complexes with cofactor and cofactor analogs: implications for the reaction mechanism.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N11 F12 G38 S39 G40 F44 E59 I60 L64 D84 I85 N101 P103
Binding residue
(residue number reindexed from 1)		N3 F4 G30 S31 G32 F36 E51 I52 L56 D76 I77 N93 P95
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G38 E59 N101 Y104 F163
Catalytic site (residue number reindexed from 1) G30 E51 N93 Y96 F155
Enzyme Commision number 2.1.1.184: 23S rRNA (adenine(2085)-N(6))-dimethyltransferase.
Gene Ontology
Molecular Function
GO:0000179 rRNA (adenine-N6,N6-)-dimethyltransferase activity
GO:0003723 RNA binding
GO:0008168 methyltransferase activity
GO:0052910 23S rRNA (adenine(2085)-N(6))-dimethyltransferase activity
Biological Process
GO:0000154 rRNA modification
GO:0031167 rRNA methylation
GO:0032259 methylation
GO:0046677 response to antibiotic
Cellular Component
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:1qao, PDBe:1qao, PDBj:1qao
PDBsum1qao
PubMed10366505
UniProtP13956|ERM_BACIU rRNA adenine N-6-methyltransferase (Gene Name=ermC')

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