Structure of PDB 5lsu Chain A Binding Site BS04

Receptor Information
>5lsu Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLRELRETQESERKPPPYKHIKVNKPYGKVQIYTADISEIPKCNCKPTD
ENPCGFDSECLNRMLMFECHPQVCPAGEFCQNQCFTKRQYPETKIIKTLQ
RGWGLVAKRDIRKGEFVNEYVGELIDEEECMARIKHAHENDITHFYMLTI
DKDRIIDAGPKGNYSRFMNHSCQPNCETLKWTVNGDTRVGLFAVCDIPAG
TELTFNYNLDCLGNEKTVCRCGASNCSGFLG
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 chain5lsu Chain A Residue 1304 [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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PDB5lsu Structure of the Epigenetic Oncogene MMSET and Inhibition by N-Alkyl Sinefungin Derivatives.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		R1073 W1075 T1115 H1116 F1117 Y1118 R1138 F1139 N1141 H1142 Y1179 L1202
Binding residue
(residue number reindexed from 1)		R101 W103 T143 H144 F145 Y146 R166 F167 N169 H170 Y207 L230
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) Y1092 Y1179
Catalytic site (residue number reindexed from 1) Y120 Y207
Enzyme Commision number 2.1.1.357: [histone H3]-lysine(36) N-dimethyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Cellular Component
External links
PDB RCSB:5lsu, PDBe:5lsu, PDBj:5lsu
PDBsum5lsu
PubMed27571355
UniProtO96028|NSD2_HUMAN Histone-lysine N-methyltransferase NSD2 (Gene Name=NSD2)

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