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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 208 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 62 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 42 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 with APoc: 207
This union binding pocket(no: 1) in the query (biounit: 3vkx.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1KDK DHT None
2 1PZ1 NAP None
3 4K55 H6P None
4 1IDA 0PO None
5 1F5F DHT None
6 6MPT C30 1.14943
7 1N07 FMN 1.22699
8 3LXN MI1 1.53257
9 6EK3 OUL 1.80995
10 2WLG SOP 1.86047
11 5W4W 9WG 1.91571
12 3TFJ THG 1.91571
13 1M15 ADP 1.91571
14 1M15 ARG 1.91571
15 3LXK MI1 1.91571
16 4KBA 1QM 1.91571
17 4YJK URA 1.98413
18 5XJ7 87O 1.99005
19 2BJU IH4 2.29885
20 3BMN NAP 2.29885
21 3JQ8 NAP 2.29885
22 3RFV NAI 2.29885
23 3B2Q ATP 2.29885
24 5N87 N66 2.29885
25 5K6A NAP 2.29885
26 3ALN ANP 2.29885
27 4JIQ 1L5 2.29885
28 4JIQ FMN 2.29885
29 3JQB NAP 2.29885
30 4CM4 NAP 2.29885
31 3JQ7 NAP 2.29885
32 5JDC NAP 2.29885
33 5JCJ NAP 2.29885
34 5JDI NAP 2.29885
35 5T79 NDP 2.29885
36 4CM8 NAP 2.29885
37 3JQA NAP 2.29885
38 4OTH DRN 2.29885
39 3JQG NAP 2.29885
40 5G1X ADP 2.29885
41 2R5T ANP 2.29885
42 3JQF NAP 2.29885
43 3BMQ NAP 2.29885
44 3QXV MTX 2.38095
45 5YSI NCA 2.63158
46 4WOE ADP 2.68199
47 5HCY 60D 2.68199
48 4MOB ADP 2.68199
49 1ZB6 DIN 2.68199
50 4IDT T28 2.68199
51 6BKA FMN 2.68199
52 4BVA NDP 2.68199
53 2JLD AG1 2.68199
54 3IWJ NAD 2.68199
55 5FM0 WAQ 2.69231
56 5O1I 9GH 2.73973
57 3MWS 017 3.0303
58 3S43 478 3.0303
59 1AL8 FMN 3.06407
60 1AL8 DHP 3.06407
61 5XDT ZI7 3.06513
62 6E2O S0L 3.06513
63 4PAB THG 3.06513
64 4BHN BH9 3.06513
65 3FP0 FP0 3.06513
66 4QNW FMN 3.06513
67 2GVJ DGB 3.06513
68 5XDT GDP 3.06513
69 1VBJ NAP 3.06513
70 5JZJ AN2 3.06513
71 4NW6 2NS 3.06513
72 4XTX 590 3.06513
73 5A89 FMN 3.20513
74 5A89 ADP 3.20513
75 1WOR RED 3.44828
76 6BQC LOP 3.44828
77 6B3A SAM 3.44828
78 4I9B NAD 3.44828
79 5KD6 6C7 3.44828
80 3REU ATP 3.44828
81 4OYA 1VE 3.44828
82 3BZ3 YAM 3.44828
83 3NTY 5P3 3.44828
84 2Z7R STU 3.44828
85 5UR1 YY9 3.44828
86 5TA6 79D 3.44828
87 1ICP FMN 3.44828
88 1VJY 460 3.44828
89 5DBX ANP 3.44828
90 3SLS ANP 3.44828
91 1TZD ADP 3.44828
92 3CBC DBS 3.53535
93 1F9A ATP 3.57143
94 2GNK ATP 3.57143
95 4IEN GDP 3.68098
96 1GT4 UNA 3.77358
97 3D91 REM 3.83142
98 1G51 AMP 3.83142
99 2Z3U CRR 3.83142
100 5HWV MBN 3.84615
101 5WHU SIA 4.02685
102 5WHU SIA GAL GLC 4.02685
103 3NWQ 2NC 4.0404
104 2WSA MYA 4.21456
105 2WSA 646 4.21456
106 1Z41 FMN 4.21456
107 1Z44 FMN 4.21456
108 1Z48 FMN 4.21456
109 4B2Z P5S 4.21456
110 3B0P FMN 4.21456
111 5XWV NDP 4.21456
112 5L2R MLA 4.21456
113 3MF2 AMP 4.21456
114 2FR1 NDP 4.21456
115 4PNI KQQ 4.21456
116 4XIZ LPP 4.28571
117 5D9G GLU ASN LEU TYR PHE GLN 4.47154
118 5YJS SAL 4.5977
119 5TUF TDC 4.5977
120 5TUF FAD 4.5977
121 5OCS FMN 4.5977
122 3VRY B43 4.5977
123 4NS3 NAD 4.5977
124 5LRT ADP 4.5977
125 2OJW ADP 4.5977
126 4FK7 P34 4.80349
127 3P13 RIP 4.86111
128 1KZN CBN 4.87805
129 3FSM 2NC 4.92611
130 3KA2 2NC 4.92611
131 4ITH RCM 4.98084
132 1QD1 FON 4.98084
133 1PS9 FMN 4.98084
134 4OE4 NAD 4.98084
135 3ORK AGS 4.98084
136 2Q3O FMN 4.98084
137 6ALW BNV 4.98084
138 6ALW BMJ 4.98084
139 1LSH PLD 5.01567
140 5CLO NS8 5.08475
141 3TKI S25 5.36398
142 3H7R NAP 5.36398
143 4RD0 GDP 5.36398
144 1PJ6 FOL 5.36398
145 5LLT DND 5.6338
146 5HW4 SAM 5.64516
147 1O5R FR9 5.74713
148 3KRU FMN 5.74713
149 4XP7 FNR 5.74713
150 2J9D ADP 5.88235
151 2J9D AMP 5.88235
152 2J9C ATP 5.88235
153 3O9L LPN 6.0241
154 5IM3 DTP 6.13027
155 5IUW IAC 6.13027
156 3G6K FAD 6.13027
157 3G6K POP 6.13027
158 2WGH DTP 6.13027
159 3HNC TTP 6.13027
160 4CQE CQE 6.13027
161 4X3R 686 6.51341
162 3RI1 3RH 6.51341
163 3G9E RO7 6.51341
164 5O3Q CMP 6.66667
165 4Q4K FMN 6.89655
166 3T50 FMN 7.03125
167 5L13 6ZE 7.27969
168 1W8S FBP 7.27969
169 5AYT L6Y 7.27969
170 4ZRB COA 7.29927
171 6FA4 D1W 7.51445
172 3L9R L9Q 7.66284
173 4YZN 4K5 7.66284
174 5KJW 53C 8.04598
175 4RF7 ARG 8.04598
176 3SAO DBH 8.125
177 5DQ8 FLF 8.33333
178 3QSB 743 8.42912
179 2IHK CSF 8.42912
180 1KGI T4A 8.66142
181 4WZ8 3W7 9.57854
182 2AG4 LP3 9.7561
183 2AG4 OLA 9.7561
184 2FKA BEF 10.0775
185 4B0T ADP 10.3448
186 2G30 ALA ALA PHE 11.6279
187 3TAY MN0 11.6564
188 5G48 1FL 11.8774
189 5F7N NAG GAL FUC FUC A2G 12.5
190 5F7Y GLC GAL NAG GAL FUC A2G 12.5
191 1M5W DXP 13.1687
192 1ELI PYC 13.41
193 5U75 SIA GAL NDG FUC 13.6905
194 3H0L ADP 13.8298
195 1IR3 ANP 14.1762
196 1KY8 NAP 14.1762
197 3T4L ZEA 15.3257
198 3EM0 CHD 15.942
199 4BG4 ADP 16.092
200 3PVW QRX 16.092
201 3WYJ H78 18.5771
202 3AHW 2AM 19.2982
203 5DYO FLU 19.3396
204 5WO4 B7V 19.9234
205 1V3S ATP 20.6897
206 5UKL SIX 21.4559
207 4C2W ANP 23.0769
Pocket No.: 2; Query (leader) PDB : 3VKX; Ligand: T3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3vkx.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VKX; Ligand: T3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3vkx.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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