Receptor
PDB id Resolution Class Description Source Keywords
3VUZ 2.5 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF HISTONE METHYLTRANSFERASE SET7/9 IN COM AAM-1 HOMO SAPIENS SET DOMAIN TRANSFERASE ADENOSYLMETHIONINE BINDING TRANSFETRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF HISTONE METHYLTRANSFERASE SET7/9 IN C WITH ADENOSYLMETHIONINE DERIVATIVES ACTA CRYSTALLOGR.,SECT.D V. 69 595 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K15 A:401;
Valid;
none;
submit data
451.52 C20 H33 N7 O5 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AYF 2.01 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF SET7/9 IN COMPLEX WITH CYPROHEPTADINE HOMO SAPIENS SET DOMAIN METHYLTRANSFERASE INHIBITOR TRANSFERASE-TRANSFINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF CYPROHEPTADINE AS AN INHIBITOR OF DOMAIN CONTAINING LYSINE METHYLTRANSFERASE 7/9 (SET REGULATES ESTROGEN-DEPENDENT TRANSCRIPTION J.MED.CHEM. V. 59 3650 2016
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 3VUZ - K15 C20 H33 N7 O5 CCCCCCN(CC....
2 3VV0 - KH3 C22 H38 N8 O5 CCCCCCNCCN....
3 3CBO - ILE LYS ARG SER MLZ LYS ASN SER LEU ALA n/a n/a
4 3CBP - ILE LYS ARG SER LYS LYS ASN SER LEU ALA n/a n/a
5 5EG2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 3OS5 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 1XQH - SAH C14 H20 N6 O5 S c1nc(c2c(n....
8 1N6A - SAM C15 H22 N6 O5 S C[S@@+](CC....
9 1O9S - SAH C14 H20 N6 O5 S c1nc(c2c(n....
10 5AYF ic50 = 1 uM C7H C21 H21 N CN1CCC(=C2....
11 3CBM - ILE LYS ARG SER MLZ LYS ASN SER LEU ALA n/a n/a
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1MT6 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 1N6C - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 3VUZ - K15 C20 H33 N7 O5 CCCCCCN(CC....
4 3VV0 - KH3 C22 H38 N8 O5 CCCCCCNCCN....
5 3CBO - ILE LYS ARG SER MLZ LYS ASN SER LEU ALA n/a n/a
6 3CBP - ILE LYS ARG SER LYS LYS ASN SER LEU ALA n/a n/a
7 5EG2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
8 3OS5 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 1XQH - SAH C14 H20 N6 O5 S c1nc(c2c(n....
10 1N6A - SAM C15 H22 N6 O5 S C[S@@+](CC....
11 1O9S - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 5AYF ic50 = 1 uM C7H C21 H21 N CN1CCC(=C2....
13 3CBM - ILE LYS ARG SER MLZ LYS ASN SER LEU ALA n/a n/a
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1MT6 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 1N6C - SAM C15 H22 N6 O5 S C[S@@+](CC....
3 3VUZ - K15 C20 H33 N7 O5 CCCCCCN(CC....
4 3VV0 - KH3 C22 H38 N8 O5 CCCCCCNCCN....
5 3CBO - ILE LYS ARG SER MLZ LYS ASN SER LEU ALA n/a n/a
6 3CBP - ILE LYS ARG SER LYS LYS ASN SER LEU ALA n/a n/a
7 5EG2 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
8 3OS5 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
9 1XQH - SAH C14 H20 N6 O5 S c1nc(c2c(n....
10 1N6A - SAM C15 H22 N6 O5 S C[S@@+](CC....
11 1O9S - SAH C14 H20 N6 O5 S c1nc(c2c(n....
12 5AYF ic50 = 1 uM C7H C21 H21 N CN1CCC(=C2....
13 3CBM - ILE LYS ARG SER MLZ LYS ASN SER LEU ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K15; Similar ligands found: 163
No: Ligand ECFP6 Tc MDL keys Tc
1 K15 1 1
2 62X 0.808989 0.947368
3 KH3 0.791667 0.986486
4 SA8 0.677778 0.932432
5 KB1 0.666667 0.846154
6 SAH 0.583333 0.878378
7 5X8 0.568421 0.851351
8 SFG 0.568421 0.863014
9 S7M 0.56 0.907895
10 EP4 0.55814 0.815789
11 EEM 0.555556 0.883117
12 0UM 0.553398 0.945946
13 SAI 0.55102 0.866667
14 3DH 0.516484 0.837838
15 MAO 0.510417 0.817073
16 MHZ 0.510204 0.886076
17 RAB 0.505882 0.763158
18 ADN 0.505882 0.763158
19 XYA 0.505882 0.763158
20 5CD 0.505747 0.773333
21 SXZ 0.504587 0.883117
22 SAM 0.5 0.883117
23 GJV 0.5 0.7875
24 SMM 0.5 0.873418
25 5N5 0.494253 0.786667
26 1ZZ 0.490909 0.831325
27 A4D 0.488636 0.763158
28 MYR AMP 0.486486 0.831325
29 5SV 0.485981 0.817073
30 SSA 0.485714 0.642105
31 6RE 0.484211 0.775
32 DTA 0.483516 0.75641
33 M2T 0.483516 0.772152
34 LAD 0.481818 0.785714
35 KAA 0.481818 0.691489
36 DSH 0.479167 0.88
37 MTA 0.478261 0.813333
38 NVA LMS 0.477064 0.680851
39 A5A 0.47619 0.645161
40 YLB 0.475 0.833333
41 YLP 0.474576 0.833333
42 J7C 0.474227 0.78481
43 A7D 0.47 0.815789
44 S4M 0.469388 0.897436
45 WAQ 0.468468 0.783133
46 GSU 0.468468 0.677419
47 LSS 0.46789 0.663158
48 DSZ 0.46789 0.659574
49 VMS 0.46729 0.631579
50 54H 0.46729 0.631579
51 5AL 0.466667 0.73494
52 OMR 0.466667 0.821429
53 CA0 0.465347 0.705882
54 ME8 0.464286 0.788235
55 NEC 0.463918 0.786667
56 AMP MG 0.463918 0.682353
57 TSB 0.462963 0.638298
58 53H 0.462963 0.625
59 5CA 0.462963 0.642105
60 YLC 0.46281 0.788235
61 5AS 0.46 0.659574
62 AYB 0.459677 0.823529
63 ABM 0.459184 0.722892
64 GEK 0.458716 0.844156
65 AMP 0.458333 0.698795
66 ZAS 0.458333 0.759494
67 A 0.458333 0.698795
68 SRP 0.457944 0.738095
69 PRX 0.456311 0.768293
70 SON 0.455446 0.738095
71 AMO 0.454545 0.738095
72 52H 0.453704 0.625
73 BA3 0.45 0.682353
74 AOC 0.44898 0.766234
75 XAH 0.448276 0.747126
76 G5A 0.447619 0.659574
77 VRT 0.447619 0.855263
78 ATP 0.446602 0.682353
79 B4P 0.445545 0.682353
80 AP5 0.445545 0.682353
81 8QN 0.445455 0.73494
82 A2D 0.444444 0.682353
83 AQP 0.442308 0.682353
84 5FA 0.442308 0.682353
85 NSS 0.441441 0.642105
86 A3S 0.441176 0.802632
87 AN2 0.441176 0.674419
88 TT8 0.440367 0.88
89 SRA 0.438776 0.666667
90 TXA 0.438596 0.717647
91 AHX 0.4375 0.693182
92 7MD 0.436975 0.767442
93 ADX 0.436893 0.623656
94 M33 0.436893 0.694118
95 DAL AMP 0.436364 0.73494
96 A12 0.435644 0.697674
97 AP2 0.435644 0.697674
98 LEU LMS 0.433628 0.645833
99 50T 0.432692 0.674419
100 A3T 0.432692 0.789474
101 S8M 0.432432 0.797468
102 5AD 0.431818 0.739726
103 ADP 0.431373 0.682353
104 A3N 0.43 0.779221
105 GAP 0.429907 0.72619
106 PAJ 0.428571 0.704545
107 4AD 0.428571 0.729412
108 Y3J 0.428571 0.697368
109 YLA 0.428571 0.770115
110 0XU 0.428571 0.813333
111 FA5 0.42735 0.738095
112 7D7 0.426966 0.714286
113 NB8 0.426087 0.712644
114 PTJ 0.426087 0.712644
115 AAT 0.425926 0.833333
116 NVA 2AD 0.424528 0.805195
117 AGS 0.424528 0.651685
118 SAP 0.424528 0.651685
119 YSA 0.423729 0.642105
120 ADP MG 0.423077 0.674419
121 AU1 0.423077 0.666667
122 SO8 0.420561 0.805195
123 A3G 0.42 0.815789
124 ACP 0.419048 0.686047
125 ADP BEF 0.419048 0.659091
126 BEF ADP 0.419048 0.659091
127 3AM 0.418367 0.666667
128 ANP 0.416667 0.666667
129 TAT 0.416667 0.659091
130 YAP 0.415254 0.729412
131 AR6 0.415094 0.702381
132 APC 0.415094 0.697674
133 APR 0.415094 0.702381
134 YLY 0.413534 0.845238
135 00A 0.412281 0.681818
136 ADV 0.411215 0.717647
137 AD9 0.411215 0.666667
138 RBY 0.411215 0.717647
139 A5D 0.411215 0.75641
140 ADP PO3 0.411215 0.698795
141 A22 0.410714 0.674419
142 4YB 0.409836 0.663158
143 IOT 0.409449 0.761364
144 ADP ALF 0.409091 0.651685
145 ALF ADP 0.409091 0.651685
146 3UK 0.408696 0.705882
147 OAD 0.408696 0.72619
148 2AM 0.408163 0.658824
149 ATP MG 0.407407 0.674419
150 OOB 0.40708 0.714286
151 9SN 0.40678 0.674157
152 ARG AMP 0.406504 0.738636
153 2VA 0.40566 0.769231
154 ANP MG 0.405405 0.651685
155 P5A 0.405172 0.702128
156 7MC 0.404762 0.790698
157 N0B 0.404412 0.770115
158 ACQ 0.40367 0.686047
159 A1R 0.403509 0.741176
160 48N 0.403226 0.732558
161 BIS 0.401709 0.681818
162 3OD 0.401709 0.72619
163 DLL 0.4 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AYF; Ligand: SAM; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 5ayf.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BVE PH5 0.007458 0.41372 None
2 5LFV SIA GAL NAG 0.003033 0.47045 1.52091
3 4CU1 H4B 0.02241 0.42612 2.28137
4 1Z82 G3H 0.02654 0.41468 2.6616
5 1Z82 G3P 0.03229 0.41008 2.6616
6 4BGB ADP 0.02111 0.41184 3.42205
7 2H21 SAM 0.000009943 0.52429 3.80228
8 4PPF FLC 0.03158 0.41612 3.80228
9 3LRE ADP 0.03262 0.41289 4.18251
10 3N71 SFG 0.000003927 0.40619 7.98479
11 1U1J C2F 0.01074 0.4385 11.0266
12 4NOS H4B 0.04007 0.41112 11.7871
13 4NOS H2B 0.0482 0.40592 11.7871
14 4DS0 A2G GAL NAG FUC 0.02425 0.42861 12.8834
15 1JZN BGC GAL 0.01429 0.41857 15.5556
16 5T0K SAM 0.00002878 0.41022 17.4905
17 5JIY SAM 0.00001923 0.40822 17.4905
18 5M5G SAH 0.00001886 0.53362 20.9125
19 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.0000004466 0.50259 20.9125
20 3KMT SAH 0.000008955 0.5678 21.8487
Pocket No.: 2; Query (leader) PDB : 5AYF; Ligand: C7H; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 5ayf.bio1) has 41 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BVE PH5 0.00813 0.41372 None
2 5LFV SIA GAL NAG 0.003345 0.47045 1.52091
3 4CU1 H4B 0.02447 0.42612 2.28137
4 1Z82 G3H 0.0276 0.41598 2.6616
5 1Z82 G3P 0.03337 0.4115 2.6616
6 5AHS FAD 0.01375 0.40299 3.04183
7 2H21 SAM 0.00001052 0.52667 3.80228
8 4PPF FLC 0.03432 0.41612 3.80228
9 3LRE ADP 0.03553 0.41289 4.18251
10 1U1J C2F 0.01182 0.4385 11.0266
11 4NOS H4B 0.04368 0.41112 11.7871
12 4DS0 A2G GAL NAG FUC 0.02632 0.42861 12.8834
13 1JZN BGC GAL 0.01552 0.41857 15.5556
14 5T0K SAM 0.00002349 0.404 17.4905
15 5JIY SAM 0.00001656 0.40119 17.4905
16 5M5G SAH 0.00001241 0.54524 20.9125
17 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.000000594 0.5076 20.9125
18 3KMT SAH 0.00000796 0.57373 21.8487
Feedback