Structure of PDB 4n48 Chain A Binding Site BS02

Receptor Information
>4n48 Chain A (length=401) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDWRDEPEPSACEQVSWFPECTTEIPDTQEMSDWMVVGKRKMIIEDETEF
CGEELLHSVLQCKSVFDVLDGEEMRRARTRANPYEMIRGVFFLNRAAMKM
ANMDFVFDRMFTNPRDSYGKPLVKDRELLYFADVCAGPGGFSEYVLWRKK
WHAKGFGMTLKGPNDFKLEDFSELFEPYYGEGGIDGDGDITRPENISAFR
NFVLDNTDRKGVHFLMADGGFSVEGQENLQEILSKQLLLCQFLMALSIVR
TGGHFICKTFDLFTPFSVGLVYLLYCCFERVCLFKPITSRPANSERYVVC
KGLKVGIDDVRDYLFAVNIKLNQLRNTDSDVNLVVPLEVIKGDHEFTDYM
IRSNESHCSLQIKALAKIHAFVQDTTLSEPRQAEIRKECLRLWGIPDQAR
V
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 chain4n48 Chain A Residue 601 [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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PDB4n48 Structural analysis of human 2'-O-ribose methyltransferases involved in mRNA cap structure formation.
Resolution2.704 Å
Binding residue
(original residue number in PDB)		A236 C277 A278 G279 G281 G282 F283 L302 N306 G334 D335 I336 D364 G366
Binding residue
(residue number reindexed from 1)		A96 C135 A136 G137 G139 G140 F141 L160 N164 G188 D189 I190 D218 G220
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.57: methyltransferase cap1.
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:4n48, PDBe:4n48, PDBj:4n48
PDBsum4n48
PubMed24402442
UniProtQ8N1G2|CMTR1_HUMAN Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase 1 (Gene Name=CMTR1)

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