Receptor
PDB id Resolution Class Description Source Keywords
1A26 2.25 Å EC: 2.4.2.30 THE CATALYTIC FRAGMENT OF POLY(ADP-RIBOSE) POLYMERASE COMPLEXED WITH CARBA-NAD GALLUS GALLUS TRANSFERASE GLYCOSYLTRANSFERASE NAD(+) ADP- RIBOSYLTRANSFERASE
Ref.: THE MECHANISM OF THE ELONGATION AND BRANCHING REACTION OF POLY(ADP-RIBOSE) POLYMERASE AS DERIVED FROM CRYSTAL STRUCTURES AND MUTAGENESIS. J.MOL.BIOL. V. 278 57 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNA A:200;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
662.46 C22 H30 N7 O13 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EFY 2.2 Å EC: 2.4.2.30 CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP- RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR GALLUS GALLUS CRYSTAL STRUCTURE BENZIMIDAZOLE INHIBITOR CATALYTIC FRAGMENT POLYMERASE TRANSFERASE
Ref.: RESISTANCE-MODIFYING AGENTS. 9. SYNTHESIS AND BIOLOGICAL PROPERTIES OF BENZIMIDAZOLE INHIBITORS OF THE DNA REPAIR ENZYME POLY(ADP-RIBOSE) POLYMERASE. J.MED.CHEM. V. 43 4084 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
2 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
3 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
4 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
5 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
2 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
3 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
4 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
5 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
6 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
7 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
8 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
9 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 CC1C(=O)Nc....
10 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1PAX - DHQ C10 H11 N O Cc1cccc2c1....
2 2PAX ic50 = 0.18 uM 4AN C12 H8 N2 O2 c1cc2c(ccc....
3 3PAX ic50 = 10 uM 3MB C8 H9 N O2 COc1cccc(c....
4 1A26 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
5 1EFY Ki = 6 nM BZC C15 H13 N3 O2 COc1cccc(c....
6 4PJT ic50 = 0.57 nM 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
7 3L3M Ki = 0.006 uM A92 C19 H19 F N4 O c1cc(c2c(c....
8 3GJW Ki = 0.005 uM GJW C16 H17 N3 O c1cc2n(c1)....
9 4L6S Kd = 0.003 uM 1WQ C21 H21 Cl N2 O2 CC1C(=O)Nc....
10 4HHY ic50 = 0.0019 uM 15R C33 H30 F N5 O4 c1ccc2c(c1....
11 3L3L Ki = 33 nM L3L C14 H17 N3 O2 c1cc2c(c(c....
12 3C4H Kd = 2 uM DRL C8 H10 N2 O S CC1=NC2=C(....
13 4L7P - M95 C20 H19 N3 O3 c1ccc(cc1)....
14 4L7L - 1VA C20 H21 N3 O3 c1ccc(cc1)....
15 4L70 - 1V9 C20 H21 N3 O2 CCC(c1cccc....
16 4GV4 ic50 = 0.89 uM MEJ C19 H19 N3 O2 CC(c1ccccc....
17 4GV0 ic50 = 1.3 uM 8ME C18 H18 N4 O2 CC(c1ccccn....
18 4L7N - 1VB C19 H20 N4 O4 S CC(c1ccc(c....
19 4L7O - 1VD C22 H21 N5 O2 CC(c1ccc(c....
20 4L7R - M00 C15 H19 N3 O3 CCC(CO)NC(....
21 4L6Z - 1DC C18 H18 N4 O2 CC(c1ccncc....
22 3FHB Kd > 2 uM GAB C7 H7 N O2 c1cc(cc(c1....
23 4GV2 - 5ME C18 H18 N4 O2 CC(c1ccccn....
24 3KCZ - 3AB C7 H8 N2 O c1cc(cc(c1....
25 3KJD Kd = 2.9 nM 78P C13 H16 N4 O CC1(CCCN1)....
26 4PJV - 2YQ C19 H14 F2 N6 O Cn1c(ncn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNA; Similar ligands found: 212
No: Ligand ECFP6 Tc MDL keys Tc
1 CNA 1 1
2 DND 0.644068 0.972973
3 NXX 0.644068 0.972973
4 NAD 0.642276 0.972603
5 A2D 0.62 0.958904
6 NAD IBO 0.608 0.909091
7 BA3 0.607843 0.958904
8 A3D 0.606299 0.959459
9 AP5 0.601942 0.958904
10 B4P 0.601942 0.958904
11 M33 0.590476 0.92
12 ATP 0.584906 0.932432
13 5FA 0.579439 0.932432
14 AQP 0.579439 0.932432
15 AR6 0.579439 0.932432
16 APR 0.579439 0.932432
17 3OD 0.577586 0.933333
18 SAP 0.574074 0.884615
19 AGS 0.574074 0.884615
20 OAD 0.573913 0.933333
21 ADP 0.571429 0.932432
22 ACP 0.570093 0.907895
23 CA0 0.560748 0.933333
24 NAJ PYZ 0.559702 0.8875
25 AD9 0.559633 0.907895
26 A1R 0.556522 0.897436
27 ACQ 0.54955 0.907895
28 5AL 0.544643 0.92
29 ABM 0.542857 0.881579
30 GTA 0.540323 0.9
31 NAX 0.539683 0.911392
32 A22 0.53913 0.945946
33 DLL 0.538462 0.945946
34 00A 0.538462 0.897436
35 1ZZ 0.537815 0.831325
36 PRX 0.536364 0.858974
37 ANP 0.535714 0.907895
38 ADX 0.53211 0.841463
39 A 0.528846 0.905405
40 AMP 0.528846 0.905405
41 NAI 0.527559 0.922078
42 TXD 0.527559 0.922078
43 50T 0.527273 0.894737
44 ATF 0.526316 0.896104
45 SRP 0.521739 0.921053
46 NAP 0.521739 0.959459
47 NHD 0.518797 0.945946
48 4AD 0.516949 0.96
49 PAJ 0.516949 0.875
50 ADQ 0.516949 0.933333
51 NAQ 0.514493 0.910256
52 AHX 0.512605 0.910256
53 NFD 0.511111 0.922078
54 ZID 0.510791 0.959459
55 AMP NAD 0.510791 0.921053
56 SON 0.509091 0.896104
57 APC 0.508929 0.896104
58 25L 0.508197 0.945946
59 NAE 0.507246 0.934211
60 AMP MG 0.504673 0.881579
61 A12 0.504587 0.896104
62 AP2 0.504587 0.896104
63 AMO 0.504202 0.946667
64 PR8 0.504132 0.864198
65 DZD 0.503704 0.898734
66 TXA 0.5 0.921053
67 PTJ 0.5 0.8625
68 FA5 0.5 0.946667
69 BIS 0.5 0.873418
70 ME8 0.5 0.853659
71 FYA 0.5 0.92
72 T5A 0.496241 0.878049
73 8ID 0.496183 0.923077
74 AP0 0.496183 0.886076
75 TAT 0.495652 0.896104
76 GAP 0.495652 0.907895
77 SRA 0.495327 0.858974
78 NA0 0.492958 0.946667
79 A4P 0.492424 0.857143
80 UP5 0.492308 0.934211
81 LAD 0.491803 0.875
82 AU1 0.491071 0.907895
83 ADP MG 0.491071 0.894737
84 LAQ 0.488372 0.831325
85 G3A 0.488189 0.910256
86 YAP 0.488 0.934211
87 NB8 0.487805 0.910256
88 ADP BEF 0.486726 0.871795
89 BEF ADP 0.486726 0.871795
90 N01 0.485507 0.945946
91 COD 0.485294 0.825581
92 AFH 0.484375 0.875
93 G5P 0.484375 0.910256
94 XAH 0.484127 0.853659
95 25A 0.483333 0.932432
96 NDC 0.482993 0.910256
97 EAD 0.482517 0.911392
98 NDE 0.479452 0.946667
99 ADP PO3 0.478261 0.931507
100 ADV 0.478261 0.896104
101 RBY 0.478261 0.896104
102 NJP 0.477941 0.96
103 IOT 0.477612 0.823529
104 DAL AMP 0.475 0.92
105 NAD NDT 0.475 0.739583
106 ATP MG 0.474138 0.894737
107 139 0.474074 0.911392
108 ADJ 0.474074 0.865854
109 4TC 0.473684 0.910256
110 MYR AMP 0.472 0.831325
111 P1H 0.469388 0.888889
112 NGD 0.466667 0.923077
113 NAD TDB 0.466258 0.705882
114 TYM 0.466165 0.946667
115 MAP 0.46281 0.884615
116 ALF ADP 0.462185 0.860759
117 ADP ALF 0.462185 0.860759
118 YLP 0.462121 0.833333
119 BT5 0.460432 0.823529
120 NAJ 0.459854 0.945946
121 ANP MG 0.458333 0.884615
122 ADP VO4 0.458333 0.92
123 M24 0.457746 0.864198
124 TAP 0.455172 0.897436
125 YLC 0.451852 0.853659
126 YLB 0.451852 0.833333
127 7MD 0.450382 0.876543
128 ADP BMA 0.448 0.933333
129 AMP DBH 0.446154 0.907895
130 FB0 0.443709 0.797753
131 NAJ PZO 0.443662 0.886076
132 AHZ 0.443609 0.831325
133 0WD 0.442857 0.910256
134 A2R 0.442623 0.92
135 54H 0.442623 0.781609
136 VMS 0.442623 0.781609
137 7MC 0.441176 0.855422
138 PAP 0.440678 0.918919
139 ITT 0.439655 0.88
140 TSB 0.439024 0.811765
141 AYB 0.438849 0.823529
142 A5A 0.438017 0.8
143 AOC 0.4375 0.789474
144 YLY 0.4375 0.823529
145 G5A 0.436975 0.793103
146 TAD 0.43609 0.875
147 AVV 0.435484 0.8625
148 5AS 0.434783 0.752809
149 3AT 0.433333 0.906667
150 BTX 0.432624 0.833333
151 2A5 0.432203 0.858974
152 LSS 0.432 0.775281
153 DSZ 0.432 0.813953
154 YLA 0.431655 0.833333
155 NPW 0.431655 0.9
156 52H 0.430894 0.772727
157 ATP A A A 0.430769 0.945205
158 UPA 0.430657 0.922078
159 6AD 0.429752 0.851852
160 LPA AMP 0.42963 0.831325
161 N0B 0.428571 0.855422
162 ATR 0.428571 0.905405
163 53H 0.427419 0.772727
164 6FA 0.425806 0.855422
165 ODP 0.425532 0.923077
166 LEU LMS 0.425197 0.795455
167 NA7 0.425197 0.896104
168 ALF ADP 3PG 0.423358 0.851852
169 LA8 ALF 3PG 0.423358 0.851852
170 SSA 0.422764 0.813953
171 MTA 0.422018 0.74359
172 P5A 0.421875 0.758242
173 NDO 0.421769 0.933333
174 NDP 0.421429 0.910256
175 NSS 0.420635 0.835294
176 FAD 0.420382 0.865854
177 FAS 0.420382 0.865854
178 5N5 0.419048 0.786667
179 TXP 0.41844 0.910256
180 NZQ 0.41844 0.898734
181 NVA LMS 0.417323 0.795455
182 EP4 0.416667 0.725
183 5CA 0.416 0.813953
184 5CD 0.415094 0.773333
185 3DH 0.414414 0.74359
186 A3P 0.413793 0.905405
187 RAB 0.413462 0.810811
188 XYA 0.413462 0.810811
189 ADN 0.413462 0.810811
190 AF3 ADP 3PG 0.413043 0.851852
191 DTA 0.412844 0.779221
192 4TA 0.412587 0.865854
193 SFD 0.411392 0.747368
194 3AM 0.410714 0.866667
195 F2N 0.410714 0.827586
196 FDA 0.410256 0.825581
197 FNK 0.409938 0.818182
198 DTP 0.409836 0.87013
199 AR6 AR6 0.407407 0.932432
200 P5F 0.407186 0.837209
201 PPS 0.406504 0.819277
202 ARU 0.40625 0.807229
203 YSA 0.406015 0.813953
204 AV2 0.403226 0.857143
205 A4D 0.401869 0.786667
206 ETB 0.401361 0.825581
207 DCA 0.401361 0.816092
208 KAA 0.4 0.766667
209 SMM 0.4 0.72093
210 M2T 0.4 0.728395
211 FA9 0.4 0.878049
212 GSU 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EFY; Ligand: BZC; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1efy.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3B82 NAD 0.00002138 0.51981
2 3B82 NAD 0.00001814 0.51856
3 3B82 NAD 0.00002059 0.51838
4 3ESS 18N 0.00000001748 0.51137
5 3Q9O NAD 0.0000287 0.50756
6 1XK9 P34 0.00004285 0.49519
7 1XK9 P34 0.00005681 0.49468
8 1OG1 TAD 0.0003852 0.45857
9 4H03 NAD 0.006548 0.40853
10 1GZF NAD 0.00707 0.40361
11 2A9K NAD 0.007856 0.40161
Feedback