Receptor
PDB id Resolution Class Description Source Keywords
4FMU 2.1 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF METHYLTRANSFERASE DOMAIN OF HUMAN SET D CONTAINING PROTEIN 2 COMPOUND: PR-SNF HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM SGC METHYLTRANSFERASESET DCONTAINING PROTEIN 2 PR-SNF TRANSFERASE
Ref.: SINEFUNGIN DERIVATIVES AS INHIBITORS AND STRUCTURE PROTEIN LYSINE METHYLTRANSFERASE SETD2. J.AM.CHEM.SOC. V. 134 18004 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0UM A:1804;
Valid;
none;
ic50 = 8.2 uM
423.467 C18 H29 N7 O5 CCCN[...
UNX A:1805;
A:1806;
A:1807;
A:1808;
A:1809;
A:1810;
A:1811;
A:1812;
A:1813;
A:1814;
A:1815;
A:1816;
A:1817;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data n/a n/a X n/a
ZN A:1801;
A:1802;
A:1803;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4FMU 2.1 Å EC: 2.1.1.43 CRYSTAL STRUCTURE OF METHYLTRANSFERASE DOMAIN OF HUMAN SET D CONTAINING PROTEIN 2 COMPOUND: PR-SNF HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM SGC METHYLTRANSFERASESET DCONTAINING PROTEIN 2 PR-SNF TRANSFERASE
Ref.: SINEFUNGIN DERIVATIVES AS INHIBITORS AND STRUCTURE PROTEIN LYSINE METHYLTRANSFERASE SETD2. J.AM.CHEM.SOC. V. 134 18004 2012
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 36 families.
1 4FMU ic50 = 8.2 uM 0UM C18 H29 N7 O5 CCCN[C@@H]....
2 4H12 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JLE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4FMU ic50 = 8.2 uM 0UM C18 H29 N7 O5 CCCN[C@@H]....
2 4H12 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JLE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4FMU ic50 = 8.2 uM 0UM C18 H29 N7 O5 CCCN[C@@H]....
2 4H12 - SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5JLE - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0UM; Similar ligands found: 176
No: Ligand ECFP6 Tc MDL keys Tc
1 0UM 1 1
2 SFG 0.689655 0.887324
3 S7M 0.587629 0.857143
4 SA8 0.585106 0.905405
5 EEM 0.583333 0.857143
6 SAI 0.5625 0.864865
7 SAH 0.5625 0.876712
8 K15 0.553398 0.945946
9 5X8 0.547368 0.849315
10 KH3 0.531532 0.959459
11 62X 0.528846 0.896104
12 3DH 0.52809 0.810811
13 6RE 0.527473 0.818182
14 ADN 0.518072 0.808219
15 XYA 0.518072 0.808219
16 RAB 0.518072 0.808219
17 5CD 0.517647 0.794521
18 J7C 0.516129 0.828947
19 GJV 0.510638 0.831169
20 A3S 0.510417 0.849315
21 SAM 0.51 0.857143
22 SSA 0.509804 0.673913
23 KB1 0.509259 0.844156
24 5N5 0.505882 0.833333
25 EP4 0.5 0.813333
26 A4D 0.5 0.808219
27 SMM 0.495146 0.825
28 DTA 0.494382 0.776316
29 M2T 0.494382 0.769231
30 DSZ 0.490566 0.673913
31 MTA 0.488889 0.810811
32 SXZ 0.486239 0.881579
33 NVA LMS 0.485981 0.695652
34 A5A 0.485437 0.659341
35 VRT 0.485149 0.90411
36 5AS 0.484536 0.692308
37 GSU 0.477064 0.692308
38 LSS 0.476636 0.677419
39 VMS 0.47619 0.645161
40 54H 0.47619 0.645161
41 5AL 0.475728 0.753086
42 NEC 0.473684 0.833333
43 ME8 0.472727 0.764706
44 AHX 0.472222 0.729412
45 TSB 0.471698 0.652174
46 53H 0.471698 0.638298
47 5CA 0.471698 0.673913
48 A3T 0.47 0.835616
49 A3N 0.46875 0.8
50 ABM 0.46875 0.719512
51 AMP 0.468085 0.716049
52 A 0.468085 0.716049
53 SRP 0.466667 0.777778
54 PRX 0.465347 0.7875
55 0XU 0.465347 0.835616
56 SON 0.464646 0.756098
57 S4M 0.463918 0.871795
58 KAA 0.463636 0.725275
59 AMO 0.462963 0.756098
60 52H 0.462264 0.638298
61 MHZ 0.46 0.860759
62 CA0 0.46 0.722892
63 M33 0.46 0.710843
64 TXA 0.459459 0.73494
65 AOC 0.458333 0.763158
66 AMP MG 0.458333 0.698795
67 YLB 0.458333 0.876543
68 A3G 0.458333 0.863014
69 YLP 0.457627 0.853659
70 G5A 0.456311 0.692308
71 50T 0.455446 0.690476
72 8QN 0.453704 0.753086
73 GEK 0.453704 0.842105
74 A2D 0.453608 0.698795
75 ZAS 0.452632 0.779221
76 IOT 0.45082 0.8
77 LAD 0.45045 0.82716
78 WAQ 0.45045 0.802469
79 AN2 0.45 0.690476
80 A7D 0.45 0.837838
81 NSS 0.449541 0.655914
82 PAJ 0.449541 0.741176
83 SRA 0.447917 0.682353
84 NB8 0.446429 0.729412
85 1ZZ 0.446429 0.807229
86 YLC 0.446281 0.829268
87 AU1 0.445545 0.682353
88 ADX 0.445545 0.637363
89 DAL AMP 0.444444 0.753086
90 MAO 0.444444 0.792683
91 D3Y 0.444444 0.826667
92 7MD 0.444444 0.807229
93 BA3 0.444444 0.698795
94 A12 0.444444 0.714286
95 AP2 0.444444 0.714286
96 AYB 0.443548 0.865854
97 XAH 0.443478 0.785714
98 YSA 0.443478 0.655914
99 DSH 0.443299 0.90411
100 MYR AMP 0.442478 0.807229
101 SO8 0.442308 0.851351
102 5AD 0.44186 0.760563
103 LEU LMS 0.441441 0.659574
104 2VA 0.441176 0.813333
105 AP5 0.44 0.698795
106 ADP 0.44 0.698795
107 B4P 0.44 0.698795
108 Y3J 0.438202 0.716216
109 GAP 0.438095 0.765432
110 4AD 0.436364 0.746988
111 TT8 0.435185 0.878378
112 YAP 0.434783 0.746988
113 PTJ 0.433628 0.729412
114 NVA 2AD 0.432692 0.851351
115 ADP PO3 0.432692 0.716049
116 DLL 0.432432 0.731707
117 00A 0.432432 0.697674
118 ADP MG 0.431373 0.690476
119 ATF 0.429907 0.674419
120 ATP MG 0.428571 0.690476
121 5SV 0.427273 0.792683
122 OOB 0.427273 0.731707
123 BEF ADP 0.427184 0.674419
124 ATP 0.427184 0.698795
125 ACP 0.427184 0.702381
126 ADP BEF 0.427184 0.674419
127 3AM 0.427083 0.703704
128 ANP MG 0.425926 0.666667
129 3NZ 0.424779 0.818182
130 ANP 0.424528 0.682353
131 YLA 0.424 0.809524
132 AR6 0.423077 0.719512
133 5FA 0.423077 0.698795
134 APR 0.423077 0.719512
135 AQP 0.423077 0.698795
136 APC 0.423077 0.714286
137 QQY 0.42268 0.654762
138 FA5 0.422414 0.756098
139 7D7 0.420455 0.756757
140 ADV 0.419048 0.73494
141 AGS 0.419048 0.666667
142 SAP 0.419048 0.666667
143 RBY 0.419048 0.73494
144 AD9 0.419048 0.682353
145 A5D 0.419048 0.776316
146 4YB 0.416667 0.677419
147 3UK 0.415929 0.722892
148 OAD 0.415929 0.743902
149 S8M 0.414414 0.794872
150 9SN 0.413793 0.689655
151 ARG AMP 0.413223 0.776471
152 ADP VO4 0.412844 0.690476
153 VO4 ADP 0.412844 0.690476
154 P5A 0.412281 0.736264
155 ACQ 0.411215 0.702381
156 TAT 0.411215 0.674419
157 48N 0.409836 0.729412
158 3OD 0.408696 0.743902
159 FYA 0.408696 0.753086
160 BIS 0.408696 0.697674
161 AAT 0.407407 0.88
162 TYR AMP 0.40678 0.73494
163 MAP 0.405405 0.666667
164 A22 0.405405 0.690476
165 ALF ADP 0.40367 0.666667
166 ADP ALF 0.40367 0.666667
167 WSA 0.403226 0.663043
168 OMR 0.403226 0.797619
169 2AM 0.402062 0.695122
170 2BA 0.401961 0.691358
171 CMP 0.401961 0.7
172 A3P 0.401961 0.695122
173 25A 0.401786 0.698795
174 AP0 0.4 0.670455
175 7MC 0.4 0.809524
176 PR8 0.4 0.839506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4FMU; Ligand: 0UM; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 4fmu.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HAV ATP 0.01573 0.41876 1.79856
2 2V7O DRN 0.01329 0.41523 1.79856
3 4BCQ TJF 0.01865 0.40779 1.9084
4 3SZB I1E 0.01922 0.41752 2.15827
5 2IF8 ADP 0.01492 0.41713 2.20386
6 3X01 AMP 0.01794 0.41488 2.51799
7 3DAK ANP 0.007727 0.40703 2.51799
8 3VSV XYS 0.02887 0.40522 2.51799
9 1TZD ADP 0.02525 0.412 2.54545
10 5AWM ANP 0.01996 0.40231 2.79188
11 3OFM 4B0 0.007047 0.4203 2.8777
12 2PUL ACP 0.007734 0.4106 2.8777
13 2H21 SAM 0.00001542 0.49631 3.23741
14 3GGF GVD 0.01807 0.40065 3.23741
15 4IDT T28 0.013 0.40025 3.23741
16 5HVJ ANP 0.002673 0.46124 3.59712
17 4LH7 1X8 0.02687 0.4047 3.59712
18 3TBK ANP 0.02356 0.4068 3.95683
19 3AKK ADP 0.001915 0.40621 3.95683
20 2A19 ANP 0.01937 0.40295 4
21 3QXY SAM 0.00009204 0.43699 4.67626
22 3M2W L8I 0.006028 0.42355 4.67626
23 3WVR AMP 0.004936 0.4235 4.67626
24 2B9J ADP 0.01295 0.40033 4.67626
25 5AIP 4HP 0.01578 0.41336 4.79452
26 4KPM BEN 0.01752 0.41425 5
27 2AF6 BRU 0.01009 0.42887 5.42636
28 4MDB RLT 0.007152 0.44373 5.77778
29 2Q37 3AL 0.02148 0.40971 6.07735
30 2VZ6 FEF 0.006386 0.42234 6.47482
31 3N71 SFG 0.00001689 0.44497 7.19424
32 1FUT 2GP 0.03027 0.40299 7.54717
33 4GDX GLU 0.007254 0.43811 8.27338
34 1H8P PC 0.01623 0.41103 9.17431
35 3DGY 2GP 0.02372 0.40889 10.3093
36 1ZX5 LFR 0.002449 0.44233 10.4317
37 3GQI ACP 0.009556 0.4029 10.4317
38 3QMN A3P 0.01674 0.41549 11.6279
39 3KMT SAH 0.00000279 0.5751 15.9664
40 5M5G SAH 0.0000004977 0.58677 24.8201
41 5M5G VAL MET LEU PRO GLY ARG GLY VAL PRO 0.00000008266 0.48094 24.8201
42 5CZY SAM 0.000001635 0.47006 25.8993
43 5T0K SAM 0.000000001968 0.70137 32.3741
44 5JIY SAM 0.000000004324 0.6959 32.8467
Feedback