Structure of PDB 3epp Chain B Binding Site BS01

Receptor Information
>3epp Chain B (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RIFYLRNFNNWMKSVLIGEFLEKVRQKKKRDITVLDLGCGKGGDLLKWKK
GRINKLVCTDIADVSVKQCQQRYEDMKNRYIFSAEFITADSSKELLIDKF
RDPQMCFDICSCQFVCHYSFESYEQADMMLRNACERLSPGGYFIGTTPNS
FELIRRLEASETESFGNEIYTVKFQKKGDYPLFGCKYDFNLEDVPEFLVY
FPLLNEMAKKYNMKLVYKKTFLEFYEEKIKNNENKMLLKRMQLPLGTLSK
SEWEATSIYLVFAFEKQQ
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 chain3epp Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3epp Crystal structure of mRNA cap guanine-N7 methyltransferase (RNMT) in complex with sinefungin.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		K17 G42 D64 I65 D98 S99 Q121 F122 V123 M137
Binding residue
(residue number reindexed from 1)		K13 G38 D60 I61 D90 S91 Q113 F114 V115 M129
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
Gene Ontology
Molecular Function
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
Biological Process
GO:0006370 7-methylguanosine mRNA capping

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3epp, PDBe:3epp, PDBj:3epp
PDBsum3epp
PubMed
UniProtO43148|MCES_HUMAN mRNA cap guanine-N7 methyltransferase (Gene Name=RNMT)

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