Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T73184 Target Info
Target Name Histone-lysine N-methyltransferase SETD7 (SETD7)
Synonyms SET9; SET7/9; SET7; SET domain-containing protein 7; Lysine N-methyltransferase 7; KMT7; KIAA1717; Histone H3-K4 methyltransferase SETD7; H3-K4-HMTase SETD7
Target Type Literature-reported Target
Gene Name SETD7
Biochemical Class Methyltransferase
UniProt ID
SETD7_HUMAN
Ligand General Information  Top
Ligand Name Sinefungin Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
InChI 1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKey LMXOHSDXUQEUSF-YECHIGJVSA-N
PubChem Compound ID 65482
Drug Binding Sites of Target  Top
PDB ID: 5YLT      Crystal structure of SET7/9 in complex with a cyproheptadine derivative
Method X-ray diffraction Resolution 1.69 Å Mutation No [1]
PDB Sequence
RHGVCWIYYP
124
DGGSLVGEVN
134
EDGEMTGEKI
144
AYVYPDERTA
154
LYGKFIDGEM
164

IEGKLATLMS
174
TEEGRPHFEL
184
MPGNSVYHFD
194
KSTSSCISTN
204
ALLPDPYESE
214

RVYVAESLIS
224
SAGEGLFSKV
234
AVGPNTVMSF
244
YNGVRITHQE
254
VDSRDWALNG
264

NTLSLDEETV
274
IDVPEPYNHV
284
SKYCASLGHK
294
ANHSFTPNCI
304
YDMFVHPRFG
314

PIKCIRTLRA
324
VEADEELTVA
334
YGYDHSPPGK
344
SAPEWYQVEL
357
KAFQATQ
Residue
Distance (Å)
ILE223
3.683
SER224
4.402
SER225
4.274
ALA226
2.649
GLY227
3.936
GLU228
2.840
TYR245
4.726
GLY264
2.937
ASN265
2.785
Residue
Distance (Å)
ASN282
4.431
HIS293
2.831
LYS294
2.872
ALA295
3.859
ASN296
2.890
HIS297
2.999
TYR335
3.282
TRP352
3.238
GLU356
2.949
PDB ID: 3CBP      Set7/9-ER-Sinefungin complex
Method X-ray diffraction Resolution 1.42 Å Mutation No [2]
PDB Sequence
GVCWIYYPDG
126
GSLVGEVNED
136
GEMTGEKIAY
146
VYPDERTALY
156
GKFIDGEMIE
166

GKLATLMSTE
176
EGRPHFELMP
186
GNSVYHFDKS
196
TSSCISTNAL
206
LPDPYESERV
216

YVAESLISSA
226
GEGLFSKVAV
236
GPNTVMSFYN
246
GVRITHQEVD
256
SRDWALNGNT
266

LSLDEETVID
276
VPEPYNHVSK
286
YCASLGHKAN
296
HSFTPNCIYD
306
MFVHPRFGPI
316

KCIRTLRAVE
326
ADEELTVAYG
336
YDHEAPEWYQ
354
VELKAFQAT
Residue
Distance (Å)
ILE223
3.735
SER224
4.483
SER225
4.026
ALA226
2.614
GLY227
3.925
GLU228
2.728
GLY229
4.977
TYR245
4.632
GLY264
3.275
ASN265
2.679
Residue
Distance (Å)
ASN282
4.220
HIS293
2.743
LYS294
2.801
ALA295
3.880
ASN296
2.856
HIS297
2.867
SER298
4.977
TYR335
3.209
TRP352
3.427
GLU356
2.934
References  Top
REF 1 Development of Novel Inhibitors for Histone Methyltransferase SET7/9 based on Cyproheptadine. ChemMedChem. 2018 Aug 10;13(15):1530-1540.
REF 2 Regulation of estrogen receptor alpha by the SET7 lysine methyltransferase. Mol Cell. 2008 May 9;30(3):336-47.

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