Structure of PDB 6gew Chain A Binding Site BS02

Receptor Information
>6gew Chain A (length=376) Species: 72120 (Omphalotus olearius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKAGSLTIVGTGIESIGQMTLQALSYIEAAAKVFYCVIDPATEAFILTKN
KNCVDLFQYYDNGKSRLNTYTQMSELMVREVRKGLDVVGVFYGHPGVFVN
PSHRALAIAKSEGYRARMLPGVSAEDCLFADLCIDPSNPGCLTYEASDFL
IRDRPVSIHSHLVLFQVGCVGIADFNFTGFDNNKFGVLVDRLEQEYGAEH
PVVHYIAAMMPHQDPVTDKYTVAQLREPEIAKRVGGVSTFYIPPKARKAS
NLDIIRRLELRIYPANQWEPDVPEVEPYRPSDQAAIAQLADHAPPEQYQP
LATSKAMSDVMTKLALDPKALADYKADHRAFAQSVPDLTPQERAALELGD
SWAIRCAMKNMPSSLLDFPWVIVVGV
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain6gew Chain A Residue 502 [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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PDB6gew A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y98 G99 H100 V103 F104 S129 A130 F171 Q172 I212 A213 G242 V243 S244 T245
Binding residue
(residue number reindexed from 1)		Y92 G93 H94 V97 F98 S123 A124 F165 Q166 I206 A207 G236 V237 S238 T239
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6gew, PDBe:6gew, PDBj:6gew
PDBsum6gew
PubMed30151425
UniProtA0A2R2JFI5|OPHMA_OMPOL Methyltransferase/ribosomally synthesized cyclic peptide omphalotin A precursor ophMA (Gene Name=ophMA)

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