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Structure of PDB 5hw4 Chain A Binding Site BS01

Receptor Information
>5hw4 Chain A (length=228) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGQLYIVPTPIGNLADITQRALEVLQAVDLIAAEDTRHTGLLLQHFGINA
RLFALHEQQKAETLLAKLQEGQNIALVSDAGTPLINDPGYHLVRTCREAG
IRVVPLPGPCAAITALSAAGLPSDRFCYEGFLPAKSKGRRDALKAIEAEP
RTLIFYESTHRLLDSLEDIVAVLGESRYVVLARELTKTWETIHGAPVGEL
LAWVKEDENRRKGEMVLIVEGHKAQEED
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 chain5hw4 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5hw4 Structural Insights into the Methylation of C1402 in 16S rRNA by Methyltransferase RsmI
Resolution2.211 Å
Binding residue
(original residue number in PDB)		A93 G94 T95 I98 D100 A124 F144 Y169 E197 L198 E227 M228
Binding residue
(residue number reindexed from 1)		A80 G81 T82 I85 D87 A111 F131 Y156 E184 L185 E214 M215
Annotation score5
Binding affinityMOAD: Ka=42900M^-1
Enzymatic activity
Enzyme Commision number 2.1.1.198: 16S rRNA (cytidine(1402)-2'-O)-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5hw4, PDBe:5hw4, PDBj:5hw4
PDBsum5hw4
PubMed27711192
UniProtP67087|RSMI_ECOLI Ribosomal RNA small subunit methyltransferase I (Gene Name=rsmI)

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