Structure of PDB 5n0q Chain A Binding Site BS01

Receptor Information
>5n0q Chain A (length=383) Species: 72120 (Omphalotus olearius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAGSLTIVGTGIESIGQMTLQALSYIEAAAKVFYCVIDPATEAFILTKNK
NCVDLYQYYDNGKSRLNTYTQMSELMVREVRKGLDVVGVFYGHPGVFVNP
SHRALAIAKSEGYRARMLPGVSAEDCLFADLCIDPSNPGCLTYEASDFLI
RDRPVSIHSHLVLFQVGCVGIADFNFTGFDNNKFGVLVDRLEQEYGAEHP
VVHYIAAMMPHQDPVTDKYTVAQLREPEIAKRVGGVSTFYIPPKARKASN
LDIIRRLELLPAGQVPDKKARIYPANQWEPDVPEVEPYRPSDQAAIAQLA
DHAPPEQYQPLATSKAMSDVMTKLALDPKALADYKADHRAFAQSVPDLTP
QERAALELGDSWAIRCAMKNMPSSVVGVIGVIG
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5n0q Chain A Residue 501 [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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PDB5n0q A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds.
Resolution2.402 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)		Y91 G92 H93 V96 F97 S122 A123 F164 Q165 I205 A206 G235 V236 S237 T238
Annotation score4
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:5n0q, PDBe:5n0q, PDBj:5n0q
PDBsum5n0q
PubMed30151425
UniProtA0A2R2JFI5|OPHMA_OMPOL Methyltransferase/ribosomally synthesized cyclic peptide omphalotin A precursor ophMA (Gene Name=ophMA)

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