Structure of PDB 5ful Chain A Binding Site BS01

Receptor Information
>5ful Chain A (length=339) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTWQDEEYFDSYGTLKLHLEMLADQPRTTKYHSVILQNKESLKDKVILDV
GCGTGIISLFCAHHARPKAVYAVEASDMAQHTSQLVLQNGFADTITVFQQ
KVEDVVLPEKVDVLVSEWMGTCLLFEFMIESILYARDTWLKGDGIIWPTT
AALHLVPCSAEKDYHSKVLFWDNAYEFNLSALKSLAIKEFFSRPKSNHIL
KPEDCLSEPCTILQLDMRTVQVPDLETMRGELRFDIQKAGTLHGFTAWFS
VYFQSLEEGQPQQVLSTGPLHPTTHWKQTLFMMDDPVPVHTGDVVTGSVV
LQRNPVWRRHMSVSLSWVVTSALDPTSQRVGEKVFPIWW
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 chain5ful Chain A Residue 1446 [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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PDB5ful Structural studies of protein arginine methyltransferase 2 reveal its interactions with potential substrates and inhibitors.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		Y114 F115 Y118 M127 R133 G157 C158 I162 E180 A181 K207 V208 E223 M234 S237
Binding residue
(residue number reindexed from 1)		Y8 F9 Y12 M21 R27 G51 C52 I56 E74 A75 K101 V102 E117 M128 S131
Annotation score4
Binding affinityMOAD: ic50=18.3uM
PDBbind-CN: -logKd/Ki=4.74,IC50=18.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D130 E223 E232 H381
Catalytic site (residue number reindexed from 1) D24 E117 E126 H275
Enzyme Commision number 2.1.1.125: Transferred entry: 2.1.1.319, 2.1.1.320, 2.1.1.321 and 2.1.1.322.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0016274 protein-arginine N-methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0018216 peptidyl-arginine methylation
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ful, PDBe:5ful, PDBj:5ful
PDBsum5ful
PubMed27879050
UniProtQ3UKX1

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