Structure of PDB 3vuz Chain A Binding Site BS01

Receptor Information
>3vuz Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSGSSGHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGK
FIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLP
DPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSR
DWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMF
VHPRFGPIKCIRTLRAVEADEELTVAYGYDHEAPEWYQVELKAFQA
Ligand information
Ligand IDK15
InChIInChI=1S/C20H33N7O5/c1-2-3-4-5-7-26(8-6-12(21)20(30)31)9-13-15(28)16(29)19(32-13)27-11-25-14-17(22)23-10-24-18(14)27/h10-13,15-16,19,28-29H,2-9,21H2,1H3,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1
InChIKeyPUFLVFWUSGLSNL-BPAMBQHCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.6CCCCCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 12.01O=C(O)C(N)CCN(CCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6CCCCCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.370CCCCCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
FormulaC20 H33 N7 O5
Name5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine
ChEMBLCHEMBL1290526
DrugBank
ZINCZINC000064549627
PDB chain3vuz Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vuz Structures of histone methyltransferase SET7/9 in complexes with adenosylmethionine derivatives
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A226 E228 Y245 G264 N282 H293 K294 N296 H297 Y335 W352
Binding residue
(residue number reindexed from 1)		A118 E120 Y137 G156 N174 H185 K186 N188 H189 Y227 W236
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) Y245 H293 H297 Y305 Y335
Catalytic site (residue number reindexed from 1) Y137 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vuz, PDBe:3vuz, PDBj:3vuz
PDBsum3vuz
PubMed23519668
UniProtQ8WTS6|SETD7_HUMAN Histone-lysine N-methyltransferase SETD7 (Gene Name=SETD7)

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