Structure of PDB 3m58 Chain A Binding Site BS02

Receptor Information
>3m58 Chain A (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGK
FIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLP
DPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFANGVRITHQEVDSR
DWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMF
VHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPGPEAPEWYQVELKAFQA
TQQ
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 chain3m58 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3m58 SET7/9 catalytic mutants reveal the role of active site water molecules in lysine multiple methylation.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		A226 E228 G264 H293 K294 N296 H297 Y335 W352 E356
Binding residue
(residue number reindexed from 1)		A118 E120 G156 H185 K186 N188 H189 Y227 W240 E244
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) A245 H293 H297 Y305 Y335
Catalytic site (residue number reindexed from 1) A137 H185 H189 Y197 Y227
Enzyme Commision number 2.1.1.364: [histone H3]-lysine(4) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0016279 protein-lysine N-methyltransferase activity
GO:0140945 histone H3K4 monomethyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005694 chromosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3m58, PDBe:3m58, PDBj:3m58
PDBsum3m58
PubMed20675860
UniProtQ8WTS6|SETD7_HUMAN Histone-lysine N-methyltransferase SETD7 (Gene Name=SETD7)

[Back to BioLiP]