Structure of PDB 7crp Chain I Binding Site BS03

Receptor Information
>7crp Chain I (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSRKPPPYKHIKANKVIGKVQIQVADLSEIPRCNCKPADENPCGLESECL
NRMLQYECHPQVCPAGDRCQNQCFTKRLYPDAEIIKTERRGWGLRTKRSI
KKGEFVNEYVGELIDKEECRLRIKRAHENSVTNFYMLTVTKDRIIDAGPK
GNYSRFMNHSCNPNCEAQKWTVNGDVRVGLFALCDIPAGMELTFNYNLDC
LGNGRTECHCGADNCSGFLGVR
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 chain7crp Chain I Residue 1501 [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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PDB7crp Molecular basis of nucleosomal H3K36 methylation by NSD methyltransferases.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G1156 W1157 F1199 Y1200 F1221 M1222 N1223 H1224 C1273 H1274
Binding residue
(residue number reindexed from 1)		G91 W92 F134 Y135 F156 M157 N158 H159 C208 H209
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.370: [histone H3]-lysine(4) N-dimethyltransferase.
2.1.1.371: [histone H3]-lysine(27) N-dimethyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Cellular Component
GO:0005634 nucleus

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7crp, PDBe:7crp, PDBj:7crp
PDBsum7crp
PubMed33361816
UniProtQ9BZ95|NSD3_HUMAN Histone-lysine N-methyltransferase NSD3 (Gene Name=NSD3)

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