Receptor
PDB id Resolution Class Description Source Keywords
4OAV 2.1 Å EC: 7.-.-.- COMPLETE HUMAN RNASE L IN COMPLEX WITH 2-5A (5'-PPP HEPTAMER AND RNA SUBSTRATE. HOMO SAPIENS HPC1 2-5A 2-prime 5-prime -OLIGOADENYLATE INTERFERON DSRNA KINASERIDD IRE1 RNA DECAY RNASE L PROTEIN KINASE PSEUDOKINASEDOMAIN CONTAINING REGULATED RNA DECAY INNATE IMMUNE RESPOANTIVIRAL RESPONSE DSRNA RESPONSE 2-prime 5-prime -LINKED OLIGOADENYRNA HYDROLASE-RNA COMPLEX
Ref.: STRUCTURE OF HUMAN RNASE L REVEALS THE BASIS FOR RE RNA DECAY IN THE IFN RESPONSE. SCIENCE V. 343 1244 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG D:1003;
D:1002;
B:802;
B:803;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
PO4 PO4 A A A A PO4 A:1;
C:1;
 Valid;
Valid;
 none;
none;
 submit data
1565.72 n/a P(=O)...
ACP D:1001;
B:801;
 Valid;
Valid;
 none;
none;
 submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
PUP D:1004;
 Valid;
 none;
 submit data
520.276 C14 H22 N2 O15 P2 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OAV 2.1 Å EC: 7.-.-.- COMPLETE HUMAN RNASE L IN COMPLEX WITH 2-5A (5'-PPP HEPTAMER AND RNA SUBSTRATE. HOMO SAPIENS HPC1 2-5A 2-prime 5-prime -OLIGOADENYLATE INTERFERON DSRNA KINASERIDD IRE1 RNA DECAY RNASE L PROTEIN KINASE PSEUDOKINASEDOMAIN CONTAINING REGULATED RNA DECAY INNATE IMMUNE RESPOANTIVIRAL RESPONSE DSRNA RESPONSE 2-prime 5-prime -LINKED OLIGOADENYRNA HYDROLASE-RNA COMPLEX
Ref.: STRUCTURE OF HUMAN RNASE L REVEALS THE BASIS FOR RE RNA DECAY IN THE IFN RESPONSE. SCIENCE V. 343 1244 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4OAV - PO4 PO4 A A A A PO4 n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 4OAV - PO4 PO4 A A A A PO4 n/a n/a
2 4O1P - 25L C30 H40 N15 O25 P5 c1nc(c2c(n....
3 6M11 ic50 = 33 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
4 6M12 ic50 = 7.6 uM J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4OAV - PO4 PO4 A A A A PO4 n/a n/a
2 4O1P - 25L C30 H40 N15 O25 P5 c1nc(c2c(n....
3 6M11 ic50 = 33 uM B49 C22 H27 F N4 O2 CCN(CC)CCN....
4 6M12 ic50 = 7.6 uM J60 C22 H27 Cl N4 O2 CCN(CC)CCN....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PO4 PO4 A A A A PO4; Similar ligands found: 163
No: Ligand ECFP6 Tc MDL keys Tc
1 PO4 PO4 A A A A PO4 1 1
2 ATP MG 0.696629 0.956522
3 ADP PO3 0.696629 0.956522
4 ATP A 0.686869 0.971014
5 ATP A A A 0.686869 0.971014
6 ADP BEF 0.615385 0.956522
7 ADP MG 0.615385 0.956522
8 A2P 0.611111 0.942029
9 ATR 0.606383 0.928571
10 NMN AMP PO4 0.605263 0.905405
11 AR6 AR6 0.598131 0.957143
12 N01 0.589744 0.943662
13 BEF ADP 0.583333 0.929577
14 VO4 ADP 0.565657 0.90411
15 ALF ADP 0.565657 0.88
16 A22 0.564356 0.916667
17 ADP BMA 0.557692 0.930556
18 A2R 0.554455 0.890411
19 ANP MG 0.55 0.916667
20 25A 0.543689 0.929577
21 2AM 0.533333 0.901408
22 NDP DTT 0.530769 0.82716
23 NA7 0.528302 0.866667
24 25L 0.527778 0.916667
25 AMP MG 0.516129 0.942029
26 OVE 0.516129 0.864865
27 45A 0.505263 0.876712
28 ABM 0.505263 0.876712
29 NAP 0.503937 0.930556
30 V3L 0.5 0.902778
31 GAP 0.5 0.90411
32 APC MG 0.49505 0.929577
33 ALF ADP 3PG 0.491525 0.846154
34 GTP 5GP 0.491379 0.905405
35 ADP 0.489796 0.902778
36 A2D 0.489583 0.929577
37 A 0.489362 0.901408
38 AMP 0.489362 0.901408
39 TAP 0.488372 0.893333
40 AN2 0.484848 0.890411
41 NA0 0.484615 0.917808
42 AGS 0.480392 0.855263
43 M33 0.48 0.890411
44 A12 0.479592 0.866667
45 BA3 0.479592 0.929577
46 AP2 0.479592 0.866667
47 AF3 ADP 3PG 0.478992 0.846154
48 AHZ 0.478632 0.825
49 DAL AMP 0.476636 0.916667
50 NAD TDB 0.475 0.957143
51 NAD IBO 0.475 0.957143
52 B4P 0.474747 0.929577
53 AP5 0.474747 0.929577
54 7D5 0.473118 0.837838
55 NZQ 0.471545 0.846154
56 APC 0.470588 0.866667
57 2A5 0.470588 0.853333
58 AT4 0.47 0.866667
59 7D3 0.469388 0.84
60 SRA 0.46875 0.853333
61 PAP 0.466019 0.915493
62 A3P 0.464646 0.928571
63 4TA 0.464 0.8375
64 NDP 0.463415 0.857143
65 NPW 0.463415 0.825
66 HEJ 0.460784 0.902778
67 ATP 0.460784 0.902778
68 50T 0.460784 0.864865
69 ACP 0.460784 0.878378
70 MYR AMP 0.460177 0.825
71 TXP 0.459677 0.857143
72 ACQ 0.457143 0.878378
73 AQP 0.456311 0.902778
74 AR6 0.456311 0.902778
75 5FA 0.456311 0.902778
76 APR 0.456311 0.902778
77 NJP 0.456 0.905405
78 ODP 0.456 0.87013
79 AD9 0.451923 0.878378
80 RBY 0.451923 0.866667
81 ADV 0.451923 0.866667
82 CA0 0.45098 0.878378
83 ADX 0.45098 0.8125
84 7D4 0.45098 0.84
85 AU1 0.45098 0.878378
86 3AM 0.447917 0.887324
87 KG4 0.446602 0.878378
88 9X8 0.446429 0.855263
89 6YZ 0.444444 0.878378
90 TAT 0.443396 0.866667
91 ANP 0.443396 0.878378
92 T99 0.443396 0.866667
93 LMS 0.443299 0.790123
94 APC G U 0.442748 0.868421
95 PRX 0.442308 0.853333
96 ADQ 0.441441 0.90411
97 AMP NAD 0.440945 0.943662
98 XNP 0.440945 0.835443
99 HQG 0.440367 0.890411
100 V2G 0.439252 0.833333
101 BIS 0.438596 0.844156
102 ADN 0.438202 0.802817
103 RAB 0.438202 0.802817
104 XYA 0.438202 0.802817
105 ARG AMP 0.436975 0.814815
106 ATF 0.435185 0.866667
107 M7G A2M G 0.435065 0.770115
108 OAD 0.433628 0.878378
109 Z5A 0.432836 0.807229
110 AMP DBH 0.432203 0.90411
111 NAJ PZO 0.430769 0.881579
112 NAD 0.429688 0.943662
113 5N5 0.428571 0.777778
114 NAJ PYZ 0.428571 0.8375
115 COA FLC 0.428571 0.776471
116 KMQ 0.42735 0.866667
117 SON 0.427184 0.866667
118 LPA AMP 0.42623 0.825
119 5AL 0.425926 0.890411
120 8LE 0.425926 0.855263
121 PPS 0.425926 0.8125
122 7MD 0.425 0.802469
123 MAP 0.423423 0.855263
124 QA7 0.423423 0.855263
125 8LQ 0.423423 0.866667
126 1DG 0.422222 0.857143
127 DG1 0.422222 0.857143
128 AV2 0.422018 0.876712
129 AOC 0.42 0.805556
130 5SV 0.419643 0.810127
131 SRP 0.418182 0.866667
132 8LH 0.418182 0.866667
133 5AS 0.417476 0.744186
134 A1R 0.415929 0.844156
135 AMO 0.415929 0.866667
136 PAJ 0.415929 0.822785
137 A3R 0.415929 0.844156
138 4AD 0.415929 0.88
139 3OD 0.413793 0.878378
140 FYA 0.413793 0.890411
141 AFH 0.413223 0.846154
142 JNT 0.412281 0.878378
143 A3D 0.412214 0.930556
144 GTP MG 0.410714 0.866667
145 7L1 0.408759 0.722222
146 A4D 0.408602 0.777778
147 5CD 0.408602 0.788732
148 OZV 0.40708 0.902778
149 OOB 0.40708 0.916667
150 8QN 0.40708 0.890411
151 9ZD 0.40708 0.844156
152 9ZA 0.40708 0.844156
153 CUU 0.40566 0.902778
154 JB6 0.401709 0.868421
155 1ZZ 0.401709 0.802469
156 NB8 0.401709 0.833333
157 PTJ 0.401709 0.833333
158 PAX 0.40146 0.8375
159 NAD BBN 0.401361 0.82716
160 DLL 0.4 0.916667
161 00A 0.4 0.868421
162 NAE 0.4 0.905405
163 AHX 0.4 0.833333
Ligand no: 2; Ligand: ACP; Similar ligands found: 424
No: Ligand ECFP6 Tc MDL keys Tc
1 ACP 1 1
2 ACQ 0.866667 1
3 A2D 0.857143 0.945205
4 6YZ 0.833333 1
5 BA3 0.833333 0.945205
6 B4P 0.821918 0.945205
7 AP5 0.821918 0.945205
8 ADP 0.821918 0.972222
9 AT4 0.810811 0.933333
10 AN2 0.810811 0.958904
11 A12 0.808219 0.986301
12 AP2 0.808219 0.986301
13 M33 0.8 0.932432
14 HEJ 0.789474 0.972222
15 ATP 0.789474 0.972222
16 AR6 0.779221 0.945205
17 5FA 0.779221 0.972222
18 APR 0.779221 0.945205
19 AQP 0.779221 0.972222
20 AGS 0.769231 0.921053
21 AD9 0.769231 0.945946
22 AMP 0.763889 0.944444
23 A 0.763889 0.944444
24 APC 0.75641 0.986301
25 ADX 0.753247 0.851852
26 CA0 0.753247 0.92
27 ANP 0.75 0.945946
28 KG4 0.74359 0.92
29 50T 0.74359 0.932432
30 PRX 0.734177 0.87013
31 ABM 0.733333 0.893333
32 45A 0.733333 0.893333
33 ATF 0.731707 0.933333
34 AMP MG 0.72973 0.90411
35 HQG 0.714286 0.958904
36 SRA 0.706667 0.894737
37 A22 0.705882 0.958904
38 RBY 0.703704 0.959459
39 ADV 0.703704 0.959459
40 5AL 0.698795 0.906667
41 8LE 0.698795 0.871795
42 ADP BEF 0.696203 0.917808
43 ADP MG 0.696203 0.917808
44 A3R 0.689655 0.909091
45 ADQ 0.689655 0.92
46 A1R 0.689655 0.909091
47 AU1 0.6875 0.945946
48 T99 0.686747 0.933333
49 TAT 0.686747 0.933333
50 APC MG 0.682927 0.918919
51 SRP 0.682353 0.907895
52 8LH 0.682353 0.883117
53 JNT 0.681818 0.945946
54 OAD 0.674157 0.92
55 9X8 0.674157 0.896104
56 4TC 0.673469 0.922078
57 4AD 0.670455 0.921053
58 AMO 0.670455 0.933333
59 8LQ 0.666667 0.907895
60 QA7 0.666667 0.871795
61 00A 0.662921 0.860759
62 ADP PO3 0.662651 0.917808
63 ATP MG 0.662651 0.917808
64 3OD 0.659341 0.92
65 BIS 0.659341 0.909091
66 OOB 0.659091 0.906667
67 5SV 0.659091 0.82716
68 25A 0.659091 0.945205
69 8QN 0.659091 0.906667
70 OZV 0.659091 0.945205
71 BEF ADP 0.654762 0.893333
72 SON 0.654321 0.933333
73 25L 0.652174 0.958904
74 PAJ 0.651685 0.8625
75 AHX 0.644444 0.897436
76 DLL 0.644444 0.906667
77 TXA 0.641304 0.907895
78 V2G 0.639535 0.897436
79 KMQ 0.638298 0.907895
80 3UK 0.637363 0.894737
81 VO4 ADP 0.632184 0.92
82 ANP MG 0.632184 0.906667
83 ALF ADP 0.632184 0.848101
84 B5V 0.630435 0.883117
85 PR8 0.630435 0.851852
86 LAD 0.630435 0.8625
87 WAQ 0.630435 0.884615
88 MAP 0.629214 0.921053
89 LMS 0.628205 0.807229
90 GAP 0.627907 0.87013
91 ME8 0.623656 0.841463
92 1ZZ 0.623656 0.819277
93 PTJ 0.623656 0.873418
94 NB8 0.623656 0.897436
95 FYA 0.623656 0.906667
96 UP5 0.62 0.896104
97 G3A 0.618557 0.897436
98 AFH 0.612245 0.886076
99 G5P 0.612245 0.897436
100 9SN 0.610526 0.85
101 DQV 0.606061 0.932432
102 GTA 0.606061 0.864198
103 9ZA 0.604396 0.884615
104 9ZD 0.604396 0.884615
105 B5M 0.604167 0.871795
106 FA5 0.604167 0.907895
107 B5Y 0.604167 0.871795
108 TXD 0.60396 0.884615
109 XAH 0.597938 0.841463
110 RAB 0.597222 0.821918
111 ADN 0.597222 0.821918
112 XYA 0.597222 0.821918
113 GA7 0.59596 0.907895
114 48N 0.594059 0.897436
115 DAL AMP 0.593407 0.881579
116 2A5 0.593023 0.92
117 AOC 0.592593 0.8
118 4UV 0.591837 0.871795
119 DND 0.588235 0.907895
120 NAI 0.588235 0.884615
121 6V0 0.588235 0.873418
122 NAX 0.588235 0.875
123 PAP 0.586207 0.958333
124 ATR 0.586207 0.944444
125 ADP BMA 0.585106 0.894737
126 LAQ 0.584158 0.819277
127 5AS 0.583333 0.761364
128 TXE 0.582524 0.884615
129 OMR 0.582524 0.831325
130 5N5 0.581081 0.797297
131 4UU 0.58 0.871795
132 7D3 0.578313 0.881579
133 AP0 0.576923 0.873418
134 L3W 0.576923 0.907895
135 A4D 0.573333 0.797297
136 5CD 0.573333 0.783784
137 JB6 0.572917 0.884615
138 4UW 0.572816 0.839506
139 A4P 0.571429 0.823529
140 CNA 0.570093 0.907895
141 ITT 0.569767 0.917808
142 7D4 0.569767 0.881579
143 A2R 0.565217 0.958904
144 M2T 0.564103 0.716049
145 YLP 0.563107 0.821429
146 O02 0.561798 0.947368
147 T5A 0.560748 0.843373
148 ADJ 0.560748 0.831325
149 139 0.560748 0.851852
150 TAD 0.558824 0.910256
151 ATP A A A 0.555556 0.905405
152 ATP A 0.555556 0.905405
153 A3P 0.552941 0.944444
154 TYM 0.552381 0.907895
155 IOT 0.551402 0.833333
156 EP4 0.551282 0.734177
157 MYR AMP 0.55102 0.797619
158 F2R 0.550459 0.865854
159 7D5 0.55 0.855263
160 80F 0.54955 0.843373
161 A3D 0.54955 0.894737
162 GCP 0.548387 0.922078
163 YLC 0.54717 0.841463
164 YLB 0.54717 0.821429
165 UPA 0.54717 0.884615
166 COD 0.545455 0.813953
167 H1Q 0.545455 0.88
168 NAD 0.545455 0.906667
169 JSQ 0.544444 0.921053
170 G5A 0.544444 0.781609
171 HFD 0.544444 0.921053
172 DTA 0.544304 0.766234
173 3DH 0.54321 0.753247
174 DZD 0.540541 0.910256
175 AHZ 0.538462 0.797619
176 MTA 0.5375 0.753247
177 3AM 0.536585 0.90411
178 A2P 0.534884 0.930556
179 AR6 AR6 0.533981 0.893333
180 PPS 0.532609 0.851852
181 6AD 0.532609 0.886076
182 YLA 0.53211 0.821429
183 AMP DBH 0.529412 0.87013
184 AYB 0.527273 0.811765
185 A5A 0.526882 0.788235
186 TSB 0.526316 0.8
187 6RE 0.52381 0.7625
188 S4M 0.523256 0.670455
189 38V 0.521368 0.911392
190 SSA 0.521277 0.802326
191 NA7 0.520408 0.959459
192 7MD 0.519231 0.864198
193 ARG AMP 0.519231 0.831325
194 LPA AMP 0.518868 0.797619
195 BTX 0.517857 0.843373
196 NAE 0.517241 0.871795
197 52H 0.515789 0.761364
198 VMS 0.515789 0.770115
199 NO7 0.515789 0.907895
200 54H 0.515789 0.770115
201 BT5 0.513274 0.833333
202 NAQ 0.512821 0.85
203 ZAS 0.511905 0.746835
204 A3N 0.511628 0.766234
205 IMO 0.511628 0.90411
206 J7C 0.511628 0.772152
207 CUU 0.511111 0.972222
208 AV2 0.510638 0.893333
209 53H 0.510417 0.761364
210 5CA 0.510417 0.802326
211 8X1 0.510417 0.755556
212 ARU 0.510204 0.839506
213 AF3 ADP 3PG 0.509259 0.839506
214 ALF ADP 3PG 0.509259 0.839506
215 M24 0.508621 0.829268
216 ZID 0.508475 0.894737
217 2AM 0.506024 0.917808
218 6MZ 0.505747 0.905405
219 V3L 0.505376 0.945205
220 3AT 0.505376 0.972222
221 AVV 0.505155 0.897436
222 NAD TDB 0.504587 0.893333
223 NAD IBO 0.504587 0.893333
224 DSZ 0.5 0.802326
225 EAD 0.5 0.851852
226 MAO 0.5 0.761905
227 NSS 0.5 0.802326
228 P5A 0.5 0.747253
229 DSH 0.5 0.728395
230 LSS 0.5 0.764045
231 YLY 0.495726 0.811765
232 9K8 0.49505 0.698925
233 NVA LMS 0.494949 0.755556
234 DAT 0.494505 0.906667
235 5X8 0.494505 0.766234
236 NWW 0.493671 0.739726
237 D4F 0.491525 0.819277
238 AMP NAD 0.491228 0.881579
239 7MC 0.490909 0.843373
240 LEU LMS 0.49 0.733333
241 SMM 0.489583 0.689655
242 DTP 0.489362 0.906667
243 SAM 0.489362 0.694118
244 7DD 0.488889 0.958333
245 GJV 0.488636 0.753086
246 OVE 0.488372 0.881579
247 5AD 0.486842 0.726027
248 GSU 0.485149 0.781609
249 KAA 0.485149 0.755556
250 P1H 0.483871 0.831325
251 NDE 0.483871 0.907895
252 N0B 0.483333 0.821429
253 A3G 0.482759 0.802632
254 O05 0.480392 0.86747
255 NAJ PZO 0.478632 0.82716
256 SFG 0.478261 0.753247
257 4TA 0.478261 0.809524
258 NDC 0.47619 0.85
259 YSA 0.47619 0.781609
260 FB0 0.47619 0.827586
261 7DT 0.473118 0.958333
262 A7D 0.472527 0.779221
263 J4G 0.470588 0.921053
264 NJP 0.469565 0.921053
265 FDA 0.46875 0.835294
266 SA8 0.468085 0.710843
267 A5D 0.468085 0.766234
268 MHZ 0.467391 0.701149
269 K3K 0.466667 0.782051
270 8PZ 0.466667 0.802326
271 71V 0.466667 0.884615
272 0WD 0.465517 0.897436
273 6FA 0.465116 0.843373
274 GGZ 0.464646 0.804878
275 SAI 0.463158 0.7375
276 SAH 0.463158 0.746835
277 6C6 0.463158 0.883117
278 NAJ PYZ 0.46281 0.788235
279 Y3J 0.4625 0.706667
280 B1U 0.462264 0.72043
281 LQJ 0.462264 0.893333
282 7D7 0.461538 0.723684
283 TXP 0.46087 0.897436
284 PO4 PO4 A A A A PO4 0.460784 0.878378
285 S7M 0.459184 0.694118
286 6IA 0.458333 0.839506
287 DDS 0.458333 0.855263
288 FAD 0.458015 0.853659
289 SFD 0.458015 0.736842
290 FAS 0.458015 0.853659
291 K3E 0.457944 0.772152
292 ODP 0.456897 0.886076
293 A3S 0.456522 0.813333
294 7C5 0.453704 0.797468
295 AAT 0.453608 0.710843
296 EEM 0.453608 0.694118
297 RGT 0.45283 0.933333
298 NPW 0.452174 0.8875
299 NDP 0.452174 0.897436
300 FAY 0.451852 0.864198
301 PGS 0.451613 0.860759
302 KOY 0.45045 0.782051
303 D5M 0.449438 0.88
304 DA 0.449438 0.88
305 NEC 0.449438 0.727273
306 2SA 0.44898 0.933333
307 NIA 0.448276 0.802469
308 NZQ 0.448276 0.910256
309 A3T 0.446809 0.8
310 128 0.446429 0.758621
311 6K6 0.445545 0.905405
312 QXP 0.445545 0.767442
313 GEK 0.445545 0.740741
314 4YB 0.445455 0.764045
315 62F 0.444444 0.864198
316 FNK 0.444444 0.806818
317 V47 0.444444 0.763158
318 AAM 0.444444 0.944444
319 Z5A 0.443548 0.761364
320 WSA 0.442478 0.790698
321 AMZ 0.44186 0.891892
322 C2R 0.44186 0.88
323 PLP AAD 0.441667 0.717391
324 12D 0.441441 0.767442
325 XNP 0.440678 0.851852
326 RFL 0.437956 0.823529
327 62X 0.436893 0.670455
328 N6P 0.436893 0.890411
329 NWQ 0.436782 0.72
330 AIR 0.433735 0.876712
331 N5O 0.433333 0.766234
332 GP3 0.43299 0.897436
333 A6D 0.432692 0.705882
334 QXG 0.432692 0.758621
335 V1N 0.431193 0.893333
336 649 0.429825 0.747253
337 R2V 0.428571 0.767442
338 NA0 0.428571 0.907895
339 GP2 0.428571 0.910256
340 GDP 0.428571 0.896104
341 0UM 0.427184 0.702381
342 KYB 0.427184 0.73494
343 DCA 0.42623 0.825581
344 ETB 0.42623 0.835294
345 8Q2 0.426087 0.775281
346 9JJ 0.425532 0.841463
347 GNH 0.424242 0.884615
348 NAP 0.424 0.92
349 N5A 0.423913 0.74026
350 K2H 0.423077 0.7375
351 PUA 0.422764 0.8625
352 APU 0.422414 0.871795
353 101 0.422222 0.855263
354 K2W 0.422018 0.743902
355 3AD 0.421687 0.808219
356 KY2 0.421569 0.73494
357 FA9 0.42069 0.865854
358 TAP 0.420635 0.884615
359 TM1 0.420561 0.755814
360 P5F 0.41958 0.825581
361 0T1 0.419355 0.825581
362 COA 0.419355 0.825581
363 K15 0.419048 0.686047
364 NYZ 0.418367 0.910256
365 7RP 0.417582 0.902778
366 S8M 0.417476 0.7625
367 NHD 0.416667 0.881579
368 K38 0.416667 0.759494
369 GTP 0.415842 0.896104
370 K2K 0.415094 0.740741
371 FAJ 0.414966 0.833333
372 FCX 0.414062 0.797753
373 KL2 0.413793 0.815789
374 F2N 0.413793 0.816092
375 Q34 0.413793 0.678161
376 7RA 0.413043 0.931507
377 AS 0.413043 0.835443
378 G1R 0.411765 0.884615
379 K2R 0.411215 0.881579
380 SXZ 0.411215 0.714286
381 QQY 0.411111 0.794872
382 ACK 0.411111 0.837838
383 DZ4 0.41 0.883117
384 30N 0.409449 0.755319
385 1DG 0.409449 0.897436
386 DG1 0.409449 0.897436
387 J7V 0.409449 0.813953
388 AMX 0.409449 0.835294
389 CAO 0.409449 0.797753
390 COS 0.409449 0.806818
391 K3H 0.409091 0.731707
392 KYE 0.409091 0.717647
393 NAD BBN 0.408759 0.821429
394 8BR 0.408602 0.883117
395 EO7 0.408602 0.770115
396 9BG 0.408333 0.873418
397 NVA 2AD 0.408163 0.7625
398 9GM 0.407767 0.873418
399 D3Y 0.407767 0.792208
400 GSP 0.407767 0.851852
401 G2P 0.407767 0.910256
402 GNP 0.407767 0.873418
403 KY5 0.407407 0.728395
404 CC5 0.407407 0.819444
405 KB1 0.407407 0.702381
406 N01 0.406504 0.881579
407 SCO 0.40625 0.825581
408 CMX 0.40625 0.825581
409 HDV 0.405941 0.87013
410 Q2P 0.404959 0.678161
411 2BA 0.404255 0.890411
412 CMP 0.404255 0.876712
413 ACO 0.403101 0.797753
414 FAM 0.403101 0.806818
415 NAD CJ3 0.402878 0.793103
416 2VA 0.402062 0.779221
417 KY8 0.401869 0.731707
418 3NZ 0.401869 0.78481
419 CZF 0.4 0.906667
420 HAX 0.4 0.806818
421 QQX 0.4 0.78481
422 OZP 0.4 0.731707
423 26A 0.4 0.74359
424 NX8 0.4 0.719512
Ligand no: 3; Ligand: PUP; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 PUP 1 1
2 UPU 0.629214 0.913043
3 UA3 0.625 0.940298
4 U3P 0.625 0.940298
5 APU 0.581818 0.831169
6 U2P 0.511628 0.926471
7 UAD 0.495146 0.887324
8 UDX 0.495146 0.887324
9 UDP 0.48913 0.913043
10 UMF 0.488636 0.859155
11 GDU 0.480392 0.887324
12 UFM 0.480392 0.887324
13 UTP U U U 0.480392 0.869565
14 UPG 0.480392 0.887324
15 UTP 0.473684 0.913043
16 U 0.47191 0.926471
17 U5P 0.47191 0.926471
18 UCG 0.46875 0.777778
19 U5F 0.46875 0.913043
20 U2F 0.466667 0.84
21 UPF 0.466667 0.84
22 660 0.466019 0.928571
23 URM 0.466019 0.928571
24 UNP 0.459184 0.887324
25 CJB 0.458824 0.771429
26 URI 0.457831 0.811594
27 UFG 0.45283 0.84
28 44P 0.44086 0.928571
29 G3N 0.440367 0.863014
30 UDP GAL 0.439252 0.861111
31 2KH 0.438776 0.887324
32 UDM 0.4375 0.915493
33 CSV 0.4375 0.828947
34 CSQ 0.4375 0.828947
35 U2G 0.434426 0.780488
36 USQ 0.431193 0.777778
37 UD2 0.429825 0.875
38 UD1 0.429825 0.875
39 UPA 0.429752 0.797468
40 UPP 0.428571 0.861111
41 DKX 0.426966 0.726027
42 3UC 0.423423 0.84
43 Y6W 0.420561 0.916667
44 AWU 0.420561 0.861111
45 UDH 0.415094 0.891892
46 UGF 0.414414 0.826667
47 UDP UDP 0.412371 0.884058
48 DUD 0.408163 0.942029
49 UGA 0.405405 0.873239
50 UGB 0.405405 0.873239
51 DU 0.4 0.955882
52 UMP 0.4 0.955882
Similar Ligands (3D)
Ligand no: 1; Ligand: PO4 PO4 A A A A PO4; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: ACP; Similar ligands found: 29
No: Ligand Similarity coefficient
1 ADP ALF 0.9672
2 ALF GDP 0.9574
3 GDP ALF 0.9543
4 GDP BEF 0.9527
5 ADP AF3 0.9456
6 GDP AF3 0.9455
7 BEF GDP 0.9450
8 DBG 0.9389
9 UTP 0.9261
10 GDP MG 0.9218
11 MGT 0.9160
12 DGT 0.9114
13 MGP 0.9094
14 MGO 0.9077
15 TTP 0.9066
16 CTP 0.9009
17 Y9Z 0.9008
18 ADP VO4 0.8876
19 DCP 0.8847
20 GAV 0.8811
21 UNP 0.8752
22 2KH 0.8740
23 GH3 0.8712
24 DGI 0.8664
25 MOD 0.8652
26 IDP 0.8650
27 DUT 0.8592
28 M7G 0.8562
29 DUP 0.8558
Ligand no: 3; Ligand: PUP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OAV; Ligand: ACP; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 4oav.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD AG1 5.95238
2 5IZF 6J9 AZ1 DAR ACA DAR NH2 6.83761
3 3RWP ABQ 7.71704
4 3RWP ABQ 7.71704
5 2V7O DRN 9.82143
6 4WNP 3RJ 10.8014
7 4NM5 ADP 12.5
8 6JKM ADP 14.3695
9 3DAK ANP 22.069
10 3DAK ANP 22.069
11 2VN9 GVD 24.5847
12 2RIO ADP 38.7097
Pocket No.: 2; Query (leader) PDB : 4OAV; Ligand: PUP; 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: 4oav.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OAV; Ligand: PO4 PO4 A A A A PO4; 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: 4oav.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OAV; Ligand: PO4 PO4 A A A A PO4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4oav.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4OAV; Ligand: ACP; Similar sites found with APoc: 9
This union binding pocket(no: 5) in the query (biounit: 4oav.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2JLD AG1 5.95238
2 5IZF 6J9 AZ1 DAR ACA DAR NH2 6.83761
3 3RWP ABQ 7.71704
4 3RWP ABQ 7.71704
5 4WNP 3RJ 10.8014
6 6JKM ADP 14.3695
7 3DAK ANP 22.069
8 2VN9 GVD 24.5847
9 2RIO ADP 38.7097
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