Receptor
PDB id Resolution Class Description Source Keywords
3VKX 2.1 Å NON-ENZYME: IMMUNE STRUCTURE OF PCNA HOMO SAPIENS NUCLEI DNA BINDING PROTEIN
Ref.: IDENTIFICATION OF SMALL MOLECULE PROLIFERATING CELL ANTIGEN (PCNA) INHIBITOR THAT DISRUPTS INTERACTIONS PIP-BOX PROTEINS AND INHIBITS DNA REPLICATION J.BIOL.CHEM. V. 287 14289 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:268;
Invalid;
none;
submit data
35.453 Cl [Cl-]
SO4 A:262;
A:263;
A:264;
A:265;
A:266;
A:267;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
T3 A:301;
Valid;
none;
submit data
650.973 C15 H12 I3 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VKX 2.1 Å NON-ENZYME: IMMUNE STRUCTURE OF PCNA HOMO SAPIENS NUCLEI DNA BINDING PROTEIN
Ref.: IDENTIFICATION OF SMALL MOLECULE PROLIFERATING CELL ANTIGEN (PCNA) INHIBITOR THAT DISRUPTS INTERACTIONS PIP-BOX PROTEINS AND INHIBITS DNA REPLICATION J.BIOL.CHEM. V. 287 14289 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3VKX - T3 C15 H12 I3 N O4 c1cc(c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 3VKX - T3 C15 H12 I3 N O4 c1cc(c(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 3VKX - T3 C15 H12 I3 N O4 c1cc(c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: T3; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 T3 1 1
2 T44 0.644068 1
3 4HY 0.644068 0.736842
4 T33 0.606061 1
5 IYR 0.561404 0.891892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VKX; Ligand: T3; Similar sites found: 329
This union binding pocket(no: 1) in the query (biounit: 3vkx.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QDW NDG 0.0005413 0.47907 None
2 2FGQ MLT 0.0004056 0.47666 None
3 3GD8 BOG 0.001242 0.47045 None
4 3QDY CBS 0.001721 0.45575 None
5 1UO5 PIH 0.008321 0.4552 None
6 3RF4 FUN 0.0006334 0.45399 None
7 1H8G CHT 0.01164 0.44712 None
8 3QDV NDG 0.002924 0.44506 None
9 1F5F DHT 0.0002845 0.4337 None
10 1PZ1 NAP 0.01407 0.42124 None
11 4K55 H6P 0.006228 0.41979 None
12 1PEA ACM 0.01791 0.41436 None
13 3QDT A2G GAL 0.01827 0.41393 None
14 1H8P PC 0.02753 0.41147 None
15 1Q3P GLU ALA GLN THR ARG LEU 0.00172 0.41069 None
16 1PTR PRB 0.01772 0.40859 None
17 2QLX RM4 0.01909 0.40709 None
18 1O68 KIV 0.00869 0.40645 None
19 3QDY A2G GAL 0.02805 0.40485 None
20 1QO0 BMD 0.01379 0.40805 1.53061
21 1ZUW DGL 0.0007727 0.44424 1.53257
22 3CL5 SIO 0.008007 0.42471 1.53257
23 1M1B SPV 0.004662 0.42327 1.53257
24 2YIV NBN 0.008975 0.4224 1.53257
25 2CE7 ADP 0.004407 0.40006 1.53257
26 4AF5 CIT 0.0009168 0.46081 1.57895
27 4JP3 CIT 0.004085 0.40558 1.67364
28 3CBG 4FE 0.03343 0.41392 1.72414
29 3CBG FER 0.0347 0.40634 1.72414
30 3I8T LBT 0.0003325 0.46568 1.82927
31 3ZPG 5GP 0.000519 0.49849 1.91571
32 3TKA CTN 0.004981 0.464 1.91571
33 2HW1 FRU 0.001528 0.44421 1.91571
34 3B8I OXL 0.02032 0.42544 1.91571
35 1NML CIT 0.00318 0.42472 1.91571
36 2RCN GDP 0.003408 0.41322 1.91571
37 1AUX AGS 0.001467 0.40888 1.91571
38 2Z9V PXM 0.008377 0.40712 1.91571
39 3SBZ MLI 0.03034 0.40932 1.98413
40 5FIT AP2 0.004923 0.40249 2.04082
41 1JOT GAL A2G 0.002975 0.41554 2.25564
42 1R5A GTS 0.007052 0.40538 2.29358
43 2BLE 5GP 0.0003613 0.46382 2.29885
44 2V9M CIT 0.0001981 0.46163 2.29885
45 1RZM E4P 0.006593 0.42863 2.29885
46 3IB9 BTN 0.008764 0.42608 2.29885
47 1FS5 TLA 0.00001603 0.42287 2.29885
48 2R00 OEG 0.00925 0.42178 2.29885
49 1I0Z OXM 0.01738 0.42163 2.29885
50 2DWU DGL 0.002823 0.42148 2.29885
51 2QIA U20 0.005117 0.41595 2.29885
52 3SUC ATP 0.003022 0.41198 2.29885
53 1LDM OXM 0.005939 0.40375 2.29885
54 2ZE3 AKG 0.01358 0.40314 2.29885
55 1B74 DGN 0.004091 0.44544 2.3622
56 3QXV MTX 0.0005947 0.413 2.38095
57 2PNZ 5GP 0.002484 0.42373 2.40964
58 2VQ5 HBA 0.002139 0.45136 2.48756
59 4N7U 2JA 0.006916 0.44187 2.63158
60 1QR0 COA 0.00535 0.40554 2.63158
61 1ULE GLA GAL NAG 0.001724 0.46357 2.66667
62 1LTH OXM 0.00007102 0.47907 2.68199
63 4M5P 23W 0.0008468 0.47848 2.68199
64 1RYI GOA 0.006657 0.46522 2.68199
65 2C5S AMP 0.0004689 0.453 2.68199
66 1XX4 BAM 0.001021 0.44849 2.68199
67 1AUA BOG 0.001129 0.44351 2.68199
68 3VOZ 04A 0.0001684 0.44163 2.68199
69 4M5P MLA 0.01073 0.44013 2.68199
70 3A8U PLP 0.0001677 0.43682 2.68199
71 3U1T MLI 0.004523 0.43625 2.68199
72 2I4O ATP 0.001147 0.43176 2.68199
73 3HZL 6PC 0.01146 0.43079 2.68199
74 2OWZ CIT 0.004297 0.43078 2.68199
75 4MOB ADP 0.005426 0.42284 2.68199
76 2EB5 OXL 0.007536 0.41984 2.68199
77 3I0O SMI 0.007272 0.4149 2.68199
78 5EQU AKG 0.01773 0.41457 2.68199
79 2X4Z X4Z 0.03205 0.40847 2.68199
80 1O9U ADZ 0.03397 0.40681 2.68199
81 1KC7 PPR 0.02002 0.40612 2.68199
82 4BVA NDP 0.03706 0.40294 2.68199
83 3SHR CMP 0.006259 0.40286 2.68199
84 1FX8 BOG 0.002195 0.40277 2.68199
85 3GJB AKG 0.008428 0.40224 2.68199
86 4C1K PEP 0.01146 0.40141 2.68199
87 1HQL GLA MBG 0.004844 0.43487 2.72374
88 4E28 9MZ 0.001172 0.45605 2.76923
89 4E28 0MZ 0.002072 0.43849 2.76923
90 1Y2W NAG 0.001275 0.4544 2.8169
91 3EYK EYK 0.0001391 0.49744 2.90698
92 1YFZ IMP 0.01562 0.40049 2.92683
93 4K7O EKZ 0.005021 0.43414 2.97619
94 4B16 NAG 0.0001456 0.53841 3.06513
95 4M51 BEZ 0.001652 0.46447 3.06513
96 4PAB THG 0.006829 0.4225 3.06513
97 1ZGA SAH 0.0011 0.42231 3.06513
98 4WBD CIT 0.01299 0.42115 3.06513
99 4KOA NDP 0.0006909 0.42027 3.06513
100 3IL6 B83 0.0007653 0.41022 3.06513
101 4WBD ADP 0.01894 0.40724 3.06513
102 1J2Z SOG 0.002579 0.40233 3.06513
103 3JQM GTP 0.001598 0.43148 3.18471
104 2Y7P SAL 0.006509 0.41171 3.21101
105 2ALG DAO 0.01121 0.40676 3.26087
106 4OYA 1VE 0.000003518 0.56625 3.44828
107 9LDB OXM 0.001759 0.48151 3.44828
108 9LDT OXM 0.001807 0.4809 3.44828
109 2W8Q SIN 0.001816 0.45467 3.44828
110 4CCN OGA 0.002872 0.43862 3.44828
111 1JSH SIA GAL 0.0000917 0.42843 3.44828
112 1H16 PYR 0.01054 0.42555 3.44828
113 4W6Z ETF 0.0214 0.41703 3.44828
114 2ZJF BSU 0.005858 0.40399 3.44828
115 1TZD ADP 0.01516 0.40146 3.44828
116 5RHN 8BR 0.0008764 0.42119 3.47826
117 3CBC DBS 0.002668 0.44306 3.53535
118 5DRN 5CT 0.04784 0.40228 3.72093
119 1BTN I3P 0.0001415 0.5577 3.77358
120 1MZV AMP 0.004033 0.41035 3.82979
121 2ZWS PLM 0.002225 0.48687 3.83142
122 3NOJ PYR 0.0005261 0.46072 3.83142
123 3ZGE ASP 0.003755 0.44724 3.83142
124 1Y7I SAL 0.005369 0.41521 3.83142
125 1GSA GSH 0.0007689 0.4143 3.83142
126 1T10 F6P 0.008379 0.41224 3.83142
127 3PNL ADP 0.0007191 0.41204 3.83142
128 4QDF 30Q 0.00008701 0.40399 3.83142
129 1RQH PYR 0.02261 0.40363 3.83142
130 3E6J DR2 0.04745 0.40247 3.93013
131 3WCS MAN NAG 0.005512 0.41473 3.93701
132 3WCS MAN NAG GAL 0.00587 0.40396 3.93701
133 1GU3 BGC BGC BGC BGC BGC 0.01162 0.40115 4.02685
134 4JCA CIT 0.008234 0.4462 4.19162
135 3B9Z CO2 0.0006491 0.46752 4.21456
136 4G1V FAD 0.00188 0.45417 4.21456
137 2Q8H TF4 0.01162 0.43048 4.21456
138 2XDQ MGX 0.03235 0.40789 4.21456
139 3MJE NDP 0.03002 0.40661 4.21456
140 2DUA OXL 0.0008193 0.4057 4.21456
141 1T3D CYS 0.02494 0.40164 4.21456
142 1JN2 SFP 0.001369 0.52189 4.21941
143 3BY8 MLT 0.02686 0.40012 4.22535
144 1MQ0 BRD 0.0009031 0.42548 4.28571
145 3F81 STT 0.002277 0.46618 4.37158
146 3IHB TRS 0.0003659 0.52007 4.5977
147 3MAG 3MA 0.00151 0.48499 4.5977
148 2QV7 ADP 0.0003421 0.43583 4.5977
149 1GPJ CIT 0.003376 0.43547 4.5977
150 2WE5 ADP 0.0007315 0.42885 4.5977
151 4B7E OGA 0.004119 0.42559 4.5977
152 4N69 SER 0.003701 0.42473 4.5977
153 3IHB GLU 0.01559 0.4112 4.5977
154 3MCT 3MC 0.007867 0.40826 4.5977
155 2VMD MBG 0.0005418 0.49755 4.66926
156 4FK7 P34 0.005394 0.41873 4.80349
157 1ZJ6 G3D 0.001782 0.41928 4.81283
158 3W8S GSH 0.005901 0.41883 4.85437
159 1HFA PIO 0.002496 0.45843 4.98084
160 3QV9 QV7 0.002775 0.43301 4.98084
161 4OE4 NAD 0.000001664 0.43246 4.98084
162 3NKS ACJ 0.001091 0.41778 4.98084
163 1PS9 FMN 0.01434 0.41356 4.98084
164 1R6W 164 0.002625 0.40411 4.98084
165 2WIC GNP 0.0003782 0.4037 4.98084
166 1LSH PLD 0.01554 0.4203 5.01567
167 2BZ1 TAU 0.009345 0.45241 5.10204
168 3EJ0 11X 0.0009255 0.4503 5.10204
169 1DUC DUD 0.0007096 0.40928 5.22388
170 1SS4 CIT 0.0001654 0.57524 5.22876
171 1SS4 GSH 0.0002484 0.54953 5.22876
172 4RJK PYR 0.004274 0.44452 5.36398
173 3CEV ARG 0.0008004 0.44362 5.36398
174 1TV5 ORO 0.0002495 0.43818 5.36398
175 1OMZ UD2 0.0009676 0.43511 5.36398
176 2ZO9 MLI 0.0008791 0.43357 5.36398
177 1TV5 A26 0.0002621 0.41489 5.36398
178 4KCT FDP 0.00263 0.41286 5.36398
179 4HZO COA 0.007033 0.4103 5.36398
180 4KCT PYR 0.005599 0.40944 5.36398
181 3CL7 HYN 0.001527 0.40478 5.36398
182 1TV5 N8E 0.001995 0.40025 5.36398
183 1Y7P RIP 0.00297 0.43797 5.38117
184 2V5E SCR 0.01822 0.42796 5.5
185 2H6B 3C4 0.0007767 0.44792 5.6
186 2IYG FMN 0.00448 0.40405 5.64516
187 3UBW 6SP 0.008261 0.46594 5.74713
188 2AEB ABH 0.0003509 0.43958 5.74713
189 3W54 RNB 0.0007123 0.42928 5.74713
190 1A8S PPI 0.002238 0.41792 5.74713
191 3KRU FMN 0.02371 0.41429 5.74713
192 4WVH ASP HIS ASP ALA HIS ALA 0.004584 0.41296 5.74713
193 1P72 THM 0.008953 0.40591 5.74713
194 2ZJ5 ADP 0.0138 0.40283 5.74713
195 2J9D ADP 0.006679 0.42859 5.88235
196 2X2T GAL NGA 0.01569 0.42388 5.88235
197 2J9D AMP 0.006671 0.423 5.88235
198 3NGU ADP 0.002688 0.408 5.96026
199 2XI7 XI7 0.01684 0.43821 5.97826
200 1C3M MAN MAN 0.001168 0.42136 6.12245
201 3L24 GOA 0.001239 0.47947 6.13027
202 1O7N IND 0.0002689 0.41793 6.13027
203 3SIX GDP 0.003512 0.40807 6.13027
204 1CBF SAH 0.002853 0.40281 6.13027
205 2V5K OXM 0.0007007 0.43737 6.51341
206 1Q3Q ANP 0.003234 0.42614 6.51341
207 2HFK E4H 0.003543 0.42276 6.51341
208 1RYD GLC 0.01019 0.41396 6.51341
209 3K56 IS3 0.002153 0.41155 6.51341
210 3G9E RO7 0.03675 0.40531 6.51341
211 1NME 159 0.001144 0.42169 6.52174
212 1C3V PDC 0.0004309 0.46795 6.53061
213 3NJQ NJQ 0.00002194 0.42387 6.73575
214 1JAC AMG 0.005629 0.45492 6.76692
215 4Q3F TLA 0.000263 0.48508 6.83761
216 2OI2 DP6 0.00221 0.41573 6.84932
217 4DSU BZI 0.007057 0.42057 6.87831
218 2BGM NAJ 0.0004158 0.45984 6.89655
219 1GJW GLC 0.007051 0.42728 6.89655
220 1R0X ATP 0.001282 0.41921 6.89655
221 4Q4K FMN 0.01592 0.41575 6.89655
222 1GJW MAL 0.005534 0.40496 6.89655
223 2BGM MAX 0.001551 0.40456 6.89655
224 2OFD NGA 0.001357 0.4532 7.04225
225 2OFE NAG 0.00332 0.4358 7.04225
226 1NXJ GLV 0.0002506 0.464 7.10383
227 1NXJ TLA 0.0001064 0.45126 7.10383
228 3RK0 AMP 0.003887 0.4064 7.173
229 3BHO B4P 0.01231 0.43697 7.21154
230 1NU4 MLA 0.005771 0.40891 7.2165
231 4NTX AMR 0.0001454 0.48443 7.27969
232 4UBP HAE 0.0002256 0.42549 7.27969
233 3BRE C2E 0.007362 0.42029 7.27969
234 3K3G MMU 0.001109 0.44697 7.66284
235 1RY2 AMP 0.0009774 0.41296 7.66284
236 2IZ1 ATR 0.01606 0.40506 7.66284
237 4DN8 BMA 0.0009736 0.45965 7.69231
238 1JGS SAL 0.008258 0.45538 7.97101
239 3VCA PRO 0.001122 0.44676 8.04598
240 3IB8 AMP 0.0007264 0.42896 8.04598
241 1OFH ADP 0.00003536 0.42384 8.04598
242 3SAO DBH 0.0009402 0.4639 8.125
243 1T0S BML 0.01868 0.41346 8.13953
244 4INB 1F6 0.0003899 0.41988 8.21918
245 2W3L DRO 0.01159 0.43054 8.33333
246 2X0K PPV 0.001617 0.44001 8.42912
247 3FPZ AHZ 0.003937 0.43448 8.42912
248 3O03 GCO 0.01476 0.42523 8.42912
249 2P69 PLP 0.009557 0.40976 8.42912
250 3QSB 743 0.00655 0.40554 8.42912
251 3UDG TMP 0.04123 0.4025 8.42912
252 3PNA CMP 0.00448 0.41337 8.44156
253 4AIG FLX 0.005571 0.40485 8.45771
254 1QH9 LAC 0.006428 0.42294 8.62069
255 1KGI T4A 0.01543 0.41351 8.66142
256 1WTC ACP 0.002263 0.45023 8.81226
257 2O66 FLC 0.001464 0.44502 8.88889
258 4COQ SAN 0.006125 0.42388 8.90688
259 1V2G OCA 0.004994 0.40226 8.94737
260 1II5 GLU 0.003099 0.43094 9.01288
261 1UGX GAL MGC 0.00007667 0.40067 9.02256
262 1ZFJ IMP 0.002959 0.44669 9.1954
263 1SOW OXL 0.01643 0.42287 9.1954
264 1V5F TPP 0.03136 0.41747 9.1954
265 1V5F FAD 0.03136 0.41747 9.1954
266 2WL9 MBD 0.0003553 0.4001 9.1954
267 2E1A MSE 0.002073 0.4269 9.33333
268 2PMP C5P 0.003815 0.40238 9.375
269 2JFV FLC 0.002622 0.44039 9.57854
270 3VHZ L2P GLC MAN SGA 0.01287 0.40883 9.57854
271 3VHZ SOG 0.01137 0.40811 9.57854
272 1JCM 137 0.00005463 0.40055 9.65251
273 2YD6 FLC 0.001779 0.49732 9.90566
274 1WRA PC 0.0242 0.40225 9.96169
275 2WCV FUC 0.001211 0.43083 10
276 3I6B KDO 0.004967 0.41662 10
277 2FKA BEF 0.005759 0.40698 10.0775
278 1NPL MAN 0.00499 0.42787 10.0917
279 4LKK SIA GAL 0.0002317 0.43196 10.119
280 2JBH 5GP 0.002921 0.42088 10.2222
281 1NP0 NGT 0.002903 0.43841 10.5263
282 1Z6K OAA 0.000786 0.43545 10.728
283 2Q3M MLA 0.01471 0.4253 10.728
284 2CW6 3HG 0.01513 0.42468 10.728
285 1ML4 PAL 0.0003852 0.40046 10.728
286 1ECM TSA 0.003797 0.41627 11.0092
287 1G8S MET 0.003809 0.43313 11.3043
288 4N7C AEF 0.00571 0.43154 11.3636
289 1Y1A GSH 0.01053 0.45483 11.4754
290 2VDJ HSE 0.008508 0.43006 11.4943
291 1NCQ W11 0.01864 0.40278 11.4943
292 5DSC GLY 5CT GLY SER GLY 0.005521 0.42899 11.6071
293 2NZ2 ASP 0.003998 0.42057 11.6223
294 2G30 ALA ALA PHE 0.001946 0.41387 11.6279
295 1UO4 PIH 0.006218 0.45264 11.7647
296 1ZS6 ADP 0.00766 0.40392 11.8343
297 1N9L FMN 0.0006146 0.4176 11.9266
298 4M7F BM3 0.005747 0.41397 11.9469
299 2FWP ICR 0.000086 0.46314 12.0219
300 2FWP CIT 0.003697 0.4006 12.0219
301 2BO4 FLC 0.01093 0.4184 12.2605
302 1FWE HAE 0.0008378 0.44282 12.2642
303 4P9Z NMI PTR 02K ASN NH2 0.005116 0.41609 12.8205
304 2FR6 URI 0.0006946 0.41579 13.0137
305 1CKM GTP 0.002215 0.42574 13.0268
306 1CKN GTP 0.002893 0.42105 13.0268
307 1TUV VK3 0.02735 0.41162 13.1579
308 1A5Z OXM 0.005513 0.43918 13.41
309 1A5Z FBP 0.001125 0.40469 13.41
310 3H0L ADP 0.007024 0.41036 13.8298
311 4LO6 SIA GAL 0.0008054 0.4752 14.2105
312 4F4S EFO 0.005888 0.41353 14.4737
313 3VPD BUA 0.003972 0.4799 14.5594
314 3VPD CIT 0.002088 0.47759 14.5594
315 1SC3 MLI 0.00593 0.43765 14.7727
316 3R51 MMA 0.01655 0.42271 15
317 4TMK T5A 0.01217 0.42636 15.0235
318 3SJ0 DXC 0.01506 0.4119 15.493
319 1UUY PPI 0.001229 0.47965 15.5689
320 3KPE TM3 0.00729 0.42049 15.6863
321 4EXO PYR 0.007649 0.43229 15.7534
322 3KYF 5GP 5GP 0.005861 0.40398 16.4502
323 3PAK MAN 0.0002256 0.41274 17.5676
324 1Y75 NAG 0.004607 0.41287 17.7966
325 1UFY MLI 0.005942 0.42447 18.8525
326 4AP9 1PS 0.0007166 0.41116 19.403
327 3KJQ B94 0.003649 0.40744 20
328 1I1Q TRP 0.005994 0.40824 23.9583
329 4O8A 2OP 0.01806 0.42079 25.2874
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