Receptor
PDB id Resolution Class Description Source Keywords
5F6U 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF UBC9 (K48A/K49A/E54A) COMPLEXED WITH FR (JSS190B146) HOMO SAPIENS UBC9 SUMOYLATION DRUG DISCOVERY LIGASE-LIGASE INHIBITOR C
Ref.: INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO ENZYME UBC9. ANGEW.CHEM.INT.ED.ENGL. V. 55 5703 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5VK A:201;
Valid;
none;
ic50 = 3 mM
286.322 C17 H18 O4 CCOC(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5F6U 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF UBC9 (K48A/K49A/E54A) COMPLEXED WITH FR (JSS190B146) HOMO SAPIENS UBC9 SUMOYLATION DRUG DISCOVERY LIGASE-LIGASE INHIBITOR C
Ref.: INSIGHTS INTO THE ALLOSTERIC INHIBITION OF THE SUMO ENZYME UBC9. ANGEW.CHEM.INT.ED.ENGL. V. 55 5703 2016
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5F6W ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
2 5F6X - 5VM C7 H4 Cl N O S c1cc2c(cc1....
3 5F6D - 5VJ C12 H9 N O2 S c1ccc2c(c1....
4 5F6V ic50 = 5.8 mM 5VL C12 H10 O2 c1ccc(c(c1....
5 5F6Y - 5VM C7 H4 Cl N O S c1cc2c(cc1....
6 5F6U ic50 = 3 mM 5VK C17 H18 O4 CCOC(=O)CC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5VK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5VK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5F6U; Ligand: 5VK; Similar sites found: 200
This union binding pocket(no: 1) in the query (biounit: 5f6u.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TT8 PHB 0.0002379 0.51372 None
2 4DSU BZI 0.00007323 0.47092 None
3 5FUI APY 0.0005515 0.45704 None
4 1QY1 PRZ 0.003786 0.44172 None
5 4R38 RBF 0.005688 0.43128 None
6 2AG4 LP3 0.02231 0.43037 None
7 2AG4 OLA 0.02074 0.43037 None
8 1NZY BCA 0.01829 0.41845 None
9 1KGI T4A 0.005891 0.41798 None
10 3ZW2 NAG GAL FUC 0.02038 0.40907 None
11 1JXZ BCA 0.02616 0.40778 None
12 3ZW2 GAL FUC 0.02516 0.40157 None
13 3ZW2 GLA NAG GAL FUC 0.03088 0.40036 None
14 1QKQ MAN 0.0003502 0.43 1.40845
15 4L3L 5FI 0.002727 0.45264 1.91083
16 5W10 CMP 0.002464 0.44816 1.91083
17 2ZMF CMP 0.004582 0.43635 1.91083
18 1NE6 SP1 0.008396 0.41519 1.91083
19 5UIU 8CG 0.03794 0.40133 1.91083
20 5KJZ PCG 0.00939 0.4165 2
21 1NB9 ADP 0.02356 0.40827 2.04082
22 1NB9 RBF 0.02356 0.40827 2.04082
23 3CM2 X23 0.00012 0.50296 2.30769
24 5M6M 7H8 0.00006333 0.5233 2.3622
25 1IIU RTL 0.00175 0.47228 2.54777
26 4R81 FMN 0.004181 0.45286 2.54777
27 2OQ2 A3P 0.006392 0.44525 2.54777
28 5IVE 6E8 0.007086 0.44437 2.54777
29 3CBC DBS 0.004915 0.41542 2.54777
30 5MJA 7O3 0.0239 0.40209 2.54777
31 4JLS 3ZE 0.02275 0.40013 2.63158
32 5C83 4YN 0.00004983 0.53118 2.72727
33 2VSL MAA LYS PRO PHE 0.00003476 0.53794 3.125
34 5KJW 53C 0.00004973 0.52192 3.18471
35 2E5A LAQ 0.007495 0.44766 3.18471
36 1OFL NGK GCD 0.001305 0.44014 3.18471
37 1XK9 P34 0.01352 0.42934 3.18471
38 3G5D 1N1 0.02786 0.42922 3.18471
39 5BYZ 4WE 0.01178 0.42716 3.18471
40 3VPD ANP 0.01848 0.42593 3.18471
41 3AB1 FAD 0.02784 0.42425 3.18471
42 3T4L ZEA 0.008948 0.40998 3.18471
43 1BW9 PPY 0.01066 0.40941 3.18471
44 1C1X HFA 0.009409 0.40869 3.18471
45 3AJH BL3 0.02555 0.40831 3.18471
46 3VZ3 NAP 0.0233 0.40745 3.18471
47 3VZ3 SSN 0.02946 0.40525 3.18471
48 3IX8 TX3 0.03057 0.40155 3.18471
49 4P5Z Q7M 0.02332 0.40546 3.3241
50 3A7R LAQ 0.00105 0.48641 3.82166
51 1CLU DBG 0.001848 0.4853 3.82166
52 2UUU PL3 0.007581 0.45679 3.82166
53 3WG3 A2G GAL NAG FUC 0.001362 0.44934 3.82166
54 4LOO SB4 0.003107 0.44388 3.82166
55 3SXS PP2 0.006674 0.42602 3.82166
56 3HXU A5A 0.009324 0.41775 3.82166
57 1OUK 084 0.04689 0.41309 3.82166
58 1Q19 APC 0.01979 0.40576 3.82166
59 4USF 6UI 0.01828 0.405 3.82166
60 3ZGJ RMN 0.01115 0.40109 3.82166
61 5C8W PCG 0.002515 0.4414 4.1958
62 5M6N 7H9 0.00003853 0.4714 4.23729
63 4MTI 2DX 0.0002128 0.44273 4.34783
64 2A4W BLM 0.009311 0.42635 4.34783
65 4HWT 1B2 0.0002516 0.49617 4.4586
66 3A5Y KAA 0.002104 0.4799 4.4586
67 5DQ8 FLF 0.001868 0.46014 4.4586
68 5L2R MLA 0.0008373 0.45833 4.4586
69 1EFV FAD 0.01735 0.45383 4.4586
70 1EFV AMP 0.01735 0.45383 4.4586
71 3E9I XAH 0.004753 0.45097 4.4586
72 1MJH ATP 0.008772 0.43665 4.4586
73 5ECP JAA 0.01564 0.43541 4.4586
74 5ECP ATP 0.01673 0.43541 4.4586
75 5ECP MET 0.01564 0.43541 4.4586
76 3KRR DQX 0.02042 0.42394 4.4586
77 3LXK MI1 0.01786 0.41686 4.4586
78 3TW1 AHN 0.001125 0.41257 4.4586
79 4CNE SAH 0.01878 0.40864 4.4586
80 1N07 ADP 0.01643 0.40831 4.4586
81 3RK1 ATP 0.01734 0.40807 4.4586
82 5TV6 PML 0.00998 0.40635 4.4586
83 5TWJ SAM 0.02295 0.40408 4.4586
84 1N07 FMN 0.02056 0.40258 4.4586
85 3TTZ 07N 0.02049 0.40015 4.4586
86 4QYN RTL 0.01514 0.40632 4.51128
87 5LYH 7B8 0.0002363 0.52853 5.09554
88 5EW9 5VC 0.006881 0.47889 5.09554
89 3OV6 MK0 0.005657 0.43854 5.09554
90 5BSR COA 0.03984 0.42154 5.09554
91 3ITJ FAD 0.0326 0.41066 5.09554
92 5JFS 6K0 0.0399 0.40393 5.09554
93 3NZ1 3NY 0.003841 0.40369 5.09554
94 2PA4 UPG 0.03859 0.40216 5.09554
95 5N87 N66 0.04047 0.40034 5.09554
96 1MDC PLM 0.003901 0.44385 5.30303
97 3UW4 MAA CHG PRO 0DQ 0.0005691 0.46862 5.43478
98 1K0E TRP 0.0005919 0.4885 5.73248
99 1ERB ETR 0.002958 0.46198 5.73248
100 5W4W 9WG 0.002033 0.45733 5.73248
101 2GU8 796 0.008618 0.45603 5.73248
102 2QPU QPS 0.001309 0.45007 5.73248
103 2QPU QPU 0.001526 0.44528 5.73248
104 4F4P 0SB 0.02571 0.41832 5.73248
105 4CQE CQE 0.02417 0.41766 5.73248
106 1VJY 460 0.01524 0.41141 5.73248
107 5U3F 7TS 0.01405 0.41132 5.73248
108 5BVE 4VG 0.0001944 0.56633 6.36943
109 2YNE YNE 0.002044 0.50414 6.36943
110 2YNE NHW 0.002044 0.50414 6.36943
111 2HK5 1BM 0.002556 0.45371 6.36943
112 3ILR SGN IXD 0.008483 0.4492 6.36943
113 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 0.009142 0.44739 6.36943
114 3IAL PR8 0.004904 0.44664 6.36943
115 2JLD AG1 0.01244 0.42366 6.36943
116 3FW4 CAQ 0.01327 0.41934 6.36943
117 4Y24 TD2 0.004613 0.43308 6.49351
118 2Y6Q I7T 0.00308 0.4914 7.00637
119 5XDT ZI7 0.001932 0.47879 7.00637
120 4JJJ CE6 0.003053 0.45205 7.00637
121 4MIG G3F 0.03306 0.42576 7.00637
122 4GID 0GH 0.03063 0.42028 7.00637
123 1SU2 ATP 0.01002 0.41816 7.00637
124 3NW7 LGV 0.03448 0.41261 7.00637
125 3RGA LSB 0.01118 0.40584 7.00637
126 2WET FAD 0.04174 0.40464 7.00637
127 4L9Z OXL 0.02698 0.4045 7.00637
128 4L9Z COA 0.0282 0.4045 7.00637
129 5XDT MB3 0.02934 0.40423 7.00637
130 5XDT GDP 0.02232 0.40423 7.00637
131 1C4Q GLA GAL BGC 0.02235 0.44248 7.24638
132 1UYY BGC BGC 0.005964 0.40765 7.63359
133 3B6R ADP 0.001333 0.45613 7.64331
134 2QZ3 XYP XYP XYP 0.002807 0.45534 7.64331
135 2FB3 GTP 0.007174 0.44456 7.64331
136 3NKS ACJ 0.005602 0.43024 7.64331
137 2QV6 GTP 0.0255 0.40587 7.64331
138 4H2W AMP 0.01065 0.41316 7.76699
139 4H2W 5GP 0.01418 0.40405 7.76699
140 4J56 FAD 0.04659 0.41199 7.89474
141 1O94 AMP 0.003848 0.45683 8.28025
142 2XCG XCG 0.01877 0.41191 8.28025
143 2IRY DGT 0.02121 0.40731 8.28025
144 3MBG FAD 0.04037 0.41575 8.63309
145 1ZB6 GST 0.003319 0.45737 8.9172
146 1ZB6 DIN 0.004372 0.45107 8.9172
147 3HKW IX6 0.02559 0.42362 8.9172
148 4V24 GYR 0.01862 0.41559 8.9172
149 4DHY GLC 0.02239 0.41412 8.9172
150 1VPV PLM 0.03014 0.40471 8.9172
151 2XIQ MLC 0.0002327 0.52619 9.55414
152 4UWJ MYA 0.001179 0.51975 9.55414
153 4UWJ 7L5 0.001179 0.51975 9.55414
154 1LSH PLD 0.0008149 0.49706 9.55414
155 5C5H 4YB 0.001412 0.48844 9.55414
156 5MW4 5JU 0.004674 0.44882 9.55414
157 2X2M X2M 0.009233 0.42597 9.55414
158 3A16 PXO 0.001625 0.41656 9.55414
159 4M1U MBG A2G 0.01728 0.40881 9.55414
160 4IJP 1EH 0.01681 0.40719 9.55414
161 3K00 MTT 0.02463 0.40408 9.55414
162 5HWV MBN 0.0007685 0.46651 10
163 2C78 PUL 0.0004383 0.51602 10.1911
164 1G51 AMP 0.002514 0.4391 10.1911
165 5H9P TD2 0.006683 0.40668 10.1911
166 3BXF FBP 0.02295 0.40761 10.828
167 3BXF 13P 0.01617 0.40478 10.828
168 3UW5 MAA CHG PRO 0DQ 0.00003303 0.47369 11.2069
169 4DE9 VTP 0.0008648 0.50057 11.465
170 1MWH GTG 0.00343 0.44502 11.465
171 4B0T ADP 0.009623 0.43774 11.465
172 5F3I 5UJ 0.02351 0.42905 11.465
173 4EIL FOL 0.02997 0.40634 11.465
174 5H9Y BGC BGC BGC BGC BGC 0.0001883 0.50596 12.1019
175 5JKG 6LF 0.0009252 0.49234 12.1019
176 5H9Y BGC BGC BGC BGC 0.002025 0.44913 12.1019
177 3BJU ATP 0.01047 0.41473 12.1019
178 4YEF 4CQ 0.001618 0.48006 12.3596
179 1BC5 ACE ASN TRP GLU THR PHE 0.0008475 0.4565 12.7389
180 3GD9 GLC BGC BGC BGC 0.002461 0.4471 13.3758
181 3RI1 3RH 0.03099 0.40068 13.3758
182 2WZ5 MET 0.00001885 0.48256 13.7255
183 1M15 ADP 0.00355 0.45169 14.0127
184 1M15 ARG 0.00355 0.45169 14.0127
185 5HCY 60D 0.02284 0.42841 14.0127
186 4L4V 1VY 0.003132 0.44581 14.1414
187 5U98 1KX 0.008715 0.44525 14.1414
188 5L2J 6UL 0.001275 0.51629 14.2857
189 5L2J 70E 0.001343 0.51629 14.2857
190 5X8G S0N 0.01508 0.44185 14.6497
191 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.00115 0.41646 15.7895
192 3QVP FAD 0.04122 0.4143 16.5605
193 1U29 I3P 0.00272 0.43938 17.0543
194 3IES M24 0.002727 0.47185 19.1083
195 4HA6 FAD 0.02611 0.41433 19.1083
196 1U6R ADP 0.001411 0.45692 20.3822
197 1I1E DM2 0.0006652 0.4129 20.3822
198 5UR1 YY9 0.02621 0.42249 21.0191
199 3G08 FEE 0.002955 0.47442 24.2424
200 3H0L ADP 0.007401 0.42257 29.9363
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