Receptor
PDB id Resolution Class Description Source Keywords
2A5X 2.49 Å NON-ENZYME: MOBILE CRYSTAL STRUCTURE OF A CROSS-LINKED ACTIN DIMER ORYCTOLAGUS CUNICULUS MUSCLE PROTEIN NUCLEOTIDE-BINDING STRUCTURAL PROTEIN CONTPROTEIN
Ref.: THE CRYSTAL STRUCTURE OF A CROSS-LINKED ACTIN DIMER A DETAILED MOLECULAR INTERFACE IN F-ACTIN PROC.NATL.ACAD.SCI.USA V. 102 13105 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANP A:378;
 Valid;
 none;
 submit data
506.196 C10 H17 N6 O12 P3 c1nc(...
CA A:376;
A:377;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
LAR A:379;
 Valid;
 none;
 submit data
421.55 C22 H31 N O5 S C[C@H...
MPD A:381;
A:382;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
NSB A:380;
 Valid;
 none;
 submit data
182.261 C6 H16 N O3 S C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FXU 1.35 Å NON-ENZYME: MOBILE X-RAY STRUCTURE OF BISTRAMIDE A- ACTIN COMPLEX AT 1.35 A RES ORYCTOLAGUS CUNICULUS ACTIN COMPLEXED TO BISTRAMIDE A STRUCTURAL PROTEIN
Ref.: STRUCTURE OF BISTRAMIDE A-ACTIN COMPLEX AT A 1.35 A RESOLUTION J.AM.CHEM.SOC. V. 128 3882 2006
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 1WUA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2GWJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1NWK - RHO C28 H25 N3 O5 CN(C)c1ccc....
4 2Q0R - PXT C47 H68 O14 C[C@@H]/1C....
5 3EKS - CY9 C30 H37 N O6 C[C@H]1CC=....
6 1S22 - ULA C46 H66 N4 O13 C[C@H]1CC(....
7 2HMP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 1QZ5 - KAB C48 H75 N5 O14 C[C@H]1C[C....
9 1RDW - LAR C22 H31 N O5 S C[C@H]/1CC....
10 2Q0U - LAB C20 H29 N O5 S C[C@H]1CC[....
11 2HF3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1QZ6 - JAS C44 H64 N4 O13 C[C@@H]1CC....
13 3EKU - CY9 C30 H37 N O6 C[C@H]1CC=....
14 6QRI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 2ASO - SPX C53 H85 N O14 C[C@H]1C=C....
16 2HF4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 2A5X - LAR C22 H31 N O5 S C[C@H]/1CC....
18 2FXU Kd = 7 nM BID C40 H68 N2 O8 CC=CC(=O)C....
19 3EL2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1YXQ - SWI C78 H132 O20 C[C@H]1C[C....
21 2ASP - RGC C52 H84 O14 C[C@H]1C=C....
22 4K41 - KAB C48 H75 N5 O14 C[C@H]1C[C....
23 2Q36 - KAB C48 H75 N5 O14 C[C@H]1C[C....
24 3M6G - LO3 C42 H70 O12 C[C@H]1C[C....
25 2ASM - RGA C54 H87 N O13 C[C@H]1/C=....
26 2GWK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 2VYP - RH9 C78 H124 N4 O22 C[C@@H](CC....
28 1J6Z - RHO C28 H25 N3 O5 CN(C)c1ccc....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 1WUA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2GWJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1NWK - RHO C28 H25 N3 O5 CN(C)c1ccc....
4 2Q0R - PXT C47 H68 O14 C[C@@H]/1C....
5 3EKS - CY9 C30 H37 N O6 C[C@H]1CC=....
6 1S22 - ULA C46 H66 N4 O13 C[C@H]1CC(....
7 2HMP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 1QZ5 - KAB C48 H75 N5 O14 C[C@H]1C[C....
9 1RDW - LAR C22 H31 N O5 S C[C@H]/1CC....
10 2Q0U - LAB C20 H29 N O5 S C[C@H]1CC[....
11 2HF3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1QZ6 - JAS C44 H64 N4 O13 C[C@@H]1CC....
13 3EKU - CY9 C30 H37 N O6 C[C@H]1CC=....
14 6QRI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 2ASO - SPX C53 H85 N O14 C[C@H]1C=C....
16 2HF4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 2A5X - LAR C22 H31 N O5 S C[C@H]/1CC....
18 2FXU Kd = 7 nM BID C40 H68 N2 O8 CC=CC(=O)C....
19 3EL2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1YXQ - SWI C78 H132 O20 C[C@H]1C[C....
21 2ASP - RGC C52 H84 O14 C[C@H]1C=C....
22 4K41 - KAB C48 H75 N5 O14 C[C@H]1C[C....
23 2Q36 - KAB C48 H75 N5 O14 C[C@H]1C[C....
24 3M6G - LO3 C42 H70 O12 C[C@H]1C[C....
25 2ASM - RGA C54 H87 N O13 C[C@H]1/C=....
26 2GWK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 2VYP - RH9 C78 H124 N4 O22 C[C@@H](CC....
28 1J6Z - RHO C28 H25 N3 O5 CN(C)c1ccc....
29 4PL7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 1WUA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 2GWJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1NWK - RHO C28 H25 N3 O5 CN(C)c1ccc....
4 2Q0R - PXT C47 H68 O14 C[C@@H]/1C....
5 3EKS - CY9 C30 H37 N O6 C[C@H]1CC=....
6 1S22 - ULA C46 H66 N4 O13 C[C@H]1CC(....
7 2HMP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 1QZ5 - KAB C48 H75 N5 O14 C[C@H]1C[C....
9 1RDW - LAR C22 H31 N O5 S C[C@H]/1CC....
10 2Q0U - LAB C20 H29 N O5 S C[C@H]1CC[....
11 2HF3 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 1QZ6 - JAS C44 H64 N4 O13 C[C@@H]1CC....
13 3EKU - CY9 C30 H37 N O6 C[C@H]1CC=....
14 6QRI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 2ASO - SPX C53 H85 N O14 C[C@H]1C=C....
16 2HF4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 2A5X - LAR C22 H31 N O5 S C[C@H]/1CC....
18 2FXU Kd = 7 nM BID C40 H68 N2 O8 CC=CC(=O)C....
19 3EL2 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1YXQ - SWI C78 H132 O20 C[C@H]1C[C....
21 2ASP - RGC C52 H84 O14 C[C@H]1C=C....
22 4K41 - KAB C48 H75 N5 O14 C[C@H]1C[C....
23 2Q36 - KAB C48 H75 N5 O14 C[C@H]1C[C....
24 3M6G - LO3 C42 H70 O12 C[C@H]1C[C....
25 2ASM - RGA C54 H87 N O13 C[C@H]1/C=....
26 2GWK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 2VYP - RH9 C78 H124 N4 O22 C[C@@H](CC....
28 1J6Z - RHO C28 H25 N3 O5 CN(C)c1ccc....
29 4PL7 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ANP; Similar ligands found: 429
No: Ligand ECFP6 Tc MDL keys Tc
1 ANP 1 1
2 A2D 0.810811 0.945205
3 ADP 0.802632 0.972222
4 AP5 0.802632 0.945205
5 B4P 0.802632 0.945205
6 BA3 0.789474 0.945205
7 AU1 0.782051 1
8 ATP 0.772152 0.972222
9 HEJ 0.772152 0.972222
10 AN2 0.769231 0.986111
11 AT4 0.769231 0.933333
12 AQP 0.7625 0.972222
13 5FA 0.7625 0.972222
14 M33 0.759494 0.932432
15 MAP 0.752941 0.972973
16 ACP 0.75 0.945946
17 APR 0.740741 0.945205
18 AR6 0.740741 0.945205
19 ACQ 0.73494 0.945946
20 AD9 0.731707 0.945946
21 AGS 0.731707 0.921053
22 KG4 0.728395 0.92
23 AMP 0.723684 0.944444
24 A 0.723684 0.944444
25 ATF 0.717647 0.933333
26 CA0 0.716049 0.92
27 ADX 0.716049 0.851852
28 6YZ 0.709302 0.945946
29 50T 0.707317 0.932432
30 PRX 0.698795 0.87013
31 ABM 0.696203 0.893333
32 45A 0.696203 0.893333
33 AMP MG 0.692308 0.90411
34 HQG 0.681818 0.958904
35 A12 0.679012 0.933333
36 AP2 0.679012 0.933333
37 APC 0.678571 0.933333
38 TAT 0.674419 0.933333
39 T99 0.674419 0.933333
40 A22 0.674157 0.958904
41 SRA 0.670886 0.894737
42 SRP 0.670455 0.883117
43 5AL 0.666667 0.906667
44 8LE 0.666667 0.871795
45 ADP BEF 0.662651 0.917808
46 ADP MG 0.662651 0.917808
47 ADQ 0.659341 0.92
48 A1R 0.659341 0.884615
49 A3R 0.659341 0.884615
50 QA7 0.655556 0.871795
51 JNT 0.652174 0.92
52 8LH 0.651685 0.883117
53 3OD 0.648936 0.92
54 BIS 0.648936 0.909091
55 5SV 0.648352 0.82716
56 V2G 0.647727 0.897436
57 9X8 0.645161 0.896104
58 OAD 0.645161 0.92
59 25L 0.642105 0.958904
60 AMO 0.641304 0.907895
61 ANP MG 0.640449 0.958904
62 8LQ 0.637363 0.883117
63 G5P 0.636364 0.897436
64 DLL 0.634409 0.906667
65 00A 0.634409 0.860759
66 AHX 0.634409 0.897436
67 RBY 0.632184 0.907895
68 ATP MG 0.632184 0.917808
69 APC MG 0.632184 0.893333
70 ADV 0.632184 0.907895
71 ADP PO3 0.632184 0.917808
72 NB8 0.631579 0.897436
73 OZV 0.630435 0.945205
74 8QN 0.630435 0.906667
75 OOB 0.630435 0.906667
76 25A 0.630435 0.945205
77 G3A 0.626263 0.897436
78 BEF ADP 0.625 0.893333
79 4AD 0.623656 0.896104
80 PAJ 0.623656 0.8625
81 LAD 0.621053 0.839506
82 ME8 0.614583 0.819277
83 1ZZ 0.614583 0.819277
84 TXA 0.614583 0.907895
85 GTA 0.613861 0.864198
86 9ZA 0.612903 0.909091
87 9ZD 0.612903 0.909091
88 KMQ 0.612245 0.907895
89 3UK 0.610526 0.894737
90 SON 0.604651 0.907895
91 ALF ADP 0.604396 0.848101
92 VO4 ADP 0.604396 0.92
93 WAQ 0.604167 0.860759
94 B5V 0.604167 0.883117
95 PR8 0.604167 0.829268
96 4UV 0.6 0.871795
97 GAP 0.6 0.87013
98 FYA 0.597938 0.881579
99 PTJ 0.597938 0.873418
100 LMS 0.597561 0.829268
101 UP5 0.596154 0.896104
102 FA5 0.59596 0.883117
103 PAP 0.595506 0.958333
104 A4P 0.59434 0.823529
105 XAH 0.59 0.841463
106 AFH 0.588235 0.8625
107 4UU 0.588235 0.871795
108 9SN 0.585859 0.85
109 2A5 0.58427 0.894737
110 T5A 0.583333 0.821429
111 DQV 0.582524 0.932432
112 NAI 0.580952 0.884615
113 B5M 0.58 0.871795
114 B5Y 0.58 0.871795
115 ITT 0.579545 0.917808
116 ATR 0.577778 0.944444
117 OMR 0.575472 0.831325
118 5AS 0.574713 0.781609
119 YLP 0.571429 0.8
120 48N 0.571429 0.873418
121 AP0 0.570093 0.873418
122 4TC 0.570093 0.873418
123 7D3 0.569767 0.881579
124 ADJ 0.568807 0.831325
125 DAL AMP 0.568421 0.881579
126 GNP 0.568421 0.922078
127 9GM 0.568421 0.922078
128 NAX 0.566038 0.851852
129 DND 0.566038 0.907895
130 6V0 0.566038 0.873418
131 4UW 0.566038 0.839506
132 TXD 0.566038 0.884615
133 ADN 0.565789 0.821918
134 XYA 0.565789 0.821918
135 RAB 0.565789 0.821918
136 AOC 0.564706 0.8
137 7D4 0.561798 0.881579
138 ADP BMA 0.561224 0.894737
139 TYM 0.560748 0.883117
140 TXE 0.560748 0.884615
141 GA7 0.557692 0.883117
142 YLC 0.555556 0.819277
143 YLB 0.555556 0.8
144 L3W 0.555556 0.907895
145 139 0.554545 0.851852
146 5N5 0.551282 0.797297
147 JB6 0.55 0.860759
148 LAQ 0.54717 0.819277
149 F2R 0.544643 0.843373
150 MYR AMP 0.544554 0.797619
151 A4D 0.544304 0.797297
152 5CD 0.544304 0.783784
153 80F 0.54386 0.821429
154 7MD 0.542857 0.864198
155 6AD 0.542553 0.886076
156 A2R 0.541667 0.958904
157 UPA 0.541284 0.884615
158 YLA 0.540541 0.8
159 BTX 0.539823 0.821429
160 COD 0.539823 0.793103
161 G5A 0.537634 0.781609
162 HFD 0.537634 0.921053
163 JSQ 0.537634 0.921053
164 CNA 0.535714 0.907895
165 AYB 0.535714 0.790698
166 3DH 0.535714 0.753247
167 BT5 0.535088 0.811765
168 ATP A 0.533981 0.905405
169 ATP A A A 0.533981 0.905405
170 IOT 0.531532 0.811765
171 MTA 0.53012 0.753247
172 3AM 0.529412 0.90411
173 A3P 0.52809 0.944444
174 NAD 0.526316 0.906667
175 PPS 0.526316 0.851852
176 NO7 0.525773 0.907895
177 EP4 0.52439 0.734177
178 7D5 0.52381 0.855263
179 AMP DBH 0.52381 0.87013
180 J7C 0.522727 0.75
181 H1Q 0.521739 0.88
182 A5A 0.520833 0.809524
183 EAD 0.520661 0.851852
184 TSB 0.520408 0.821429
185 AHZ 0.518519 0.797619
186 M2T 0.518072 0.716049
187 DTA 0.518072 0.766234
188 6RE 0.517241 0.740741
189 A3D 0.517241 0.894737
190 YLY 0.516949 0.790698
191 SSA 0.515464 0.802326
192 NA7 0.514852 0.933333
193 AR6 AR6 0.514019 0.893333
194 ARG AMP 0.514019 0.809524
195 7MC 0.513514 0.843373
196 A2P 0.511111 0.930556
197 VMS 0.510204 0.790698
198 54H 0.510204 0.790698
199 52H 0.510204 0.781609
200 TAD 0.509259 0.8625
201 NAQ 0.508333 0.85
202 A3N 0.505618 0.766234
203 CUU 0.505376 0.945205
204 AV2 0.505155 0.893333
205 53H 0.50505 0.781609
206 5CA 0.50505 0.802326
207 8X1 0.50505 0.755556
208 ARU 0.504951 0.839506
209 ZID 0.504132 0.894737
210 P1H 0.504 0.831325
211 AVV 0.5 0.873418
212 6MZ 0.5 0.905405
213 NAE 0.5 0.871795
214 3AT 0.5 0.945205
215 P5A 0.495146 0.747253
216 NSS 0.49505 0.802326
217 LSS 0.49505 0.764045
218 DSZ 0.49505 0.802326
219 N0B 0.491803 0.8
220 38V 0.491803 0.864198
221 ALF ADP 3PG 0.491071 0.817073
222 AF3 ADP 3PG 0.491071 0.817073
223 NVA LMS 0.490196 0.755556
224 O02 0.489583 0.922078
225 DAT 0.489362 0.881579
226 IMO 0.488889 0.90411
227 ZAS 0.488636 0.792208
228 FDA 0.488372 0.813953
229 NWW 0.487805 0.739726
230 D4F 0.487603 0.819277
231 NAJ PZO 0.487395 0.85
232 4TA 0.487179 0.788235
233 NAD TDB 0.486726 0.893333
234 NAD IBO 0.486726 0.893333
235 LPA AMP 0.486486 0.797619
236 DTP 0.484536 0.881579
237 V3L 0.484536 0.945205
238 GJV 0.483516 0.731707
239 S4M 0.483516 0.651685
240 DZD 0.483051 0.8625
241 2AM 0.482759 0.917808
242 5AD 0.481013 0.726027
243 KAA 0.480769 0.755556
244 GSU 0.480769 0.781609
245 NDE 0.480315 0.907895
246 M24 0.479339 0.851852
247 MAO 0.478261 0.761905
248 DSH 0.477778 0.707317
249 NEC 0.477778 0.727273
250 FAD 0.477273 0.831325
251 FAS 0.477273 0.831325
252 RGT 0.476636 0.933333
253 9K8 0.47619 0.698925
254 0WD 0.474576 0.897436
255 FNK 0.474074 0.786517
256 5X8 0.473684 0.74359
257 6FA 0.473282 0.821429
258 NDC 0.472868 0.85
259 FB0 0.472868 0.786517
260 YSA 0.472222 0.781609
261 LEU LMS 0.471154 0.733333
262 7DD 0.468085 0.958333
263 OVE 0.466667 0.881579
264 NWQ 0.465909 0.72
265 DZ4 0.464646 0.907895
266 MHZ 0.463158 0.701149
267 8PZ 0.462963 0.802326
268 AMP NAD 0.462185 0.881579
269 A3G 0.461538 0.779221
270 N5O 0.461538 0.74359
271 NAJ PYZ 0.459677 0.809524
272 6C6 0.459184 0.858974
273 B1U 0.458716 0.758242
274 LQJ 0.458716 0.893333
275 SFG 0.458333 0.730769
276 7D7 0.45679 0.723684
277 128 0.45614 0.8
278 SFD 0.455224 0.736842
279 DDS 0.454545 0.855263
280 GDP 0.454545 0.896104
281 6IA 0.454545 0.817073
282 NJP 0.453782 0.921053
283 ODP 0.453782 0.886076
284 7DT 0.453608 0.958333
285 J4G 0.45283 0.896104
286 A7D 0.452632 0.75641
287 Z5A 0.452381 0.802326
288 WSA 0.452174 0.790698
289 N5A 0.451613 0.717949
290 7C5 0.45045 0.797468
291 K3K 0.449541 0.782051
292 FAY 0.449275 0.841463
293 NDP 0.449153 0.897436
294 SA8 0.44898 0.690476
295 A5D 0.44898 0.766234
296 71V 0.446809 0.884615
297 GGZ 0.446602 0.804878
298 RFL 0.446043 0.802326
299 2SA 0.445545 0.907895
300 SAH 0.444444 0.725
301 SAI 0.444444 0.716049
302 GP3 0.444444 0.897436
303 PO4 PO4 A A A A PO4 0.443396 0.878378
304 QXG 0.443396 0.77907
305 4YB 0.442478 0.764045
306 QXP 0.442308 0.788235
307 K3E 0.441441 0.772152
308 S7M 0.441176 0.674419
309 SMM 0.441176 0.670455
310 GTP 0.441176 0.896104
311 V47 0.441176 0.763158
312 Y3J 0.440476 0.706667
313 SAM 0.44 0.674419
314 649 0.439655 0.747253
315 12D 0.438596 0.809524
316 A3S 0.4375 0.789474
317 NPW 0.436975 0.864198
318 GCP 0.436893 0.873418
319 EEM 0.435644 0.674419
320 AAT 0.435644 0.690476
321 GNH 0.435644 0.909091
322 ETB 0.435484 0.813953
323 DCA 0.435484 0.804598
324 KOY 0.434783 0.782051
325 N6P 0.433962 0.890411
326 NZQ 0.433333 0.886076
327 TXP 0.433333 0.897436
328 PGS 0.43299 0.860759
329 APU 0.432203 0.871795
330 PUA 0.432 0.8625
331 62F 0.431655 0.841463
332 F2N 0.431507 0.795455
333 DA 0.430108 0.855263
334 D5M 0.430108 0.855263
335 J7V 0.429688 0.813953
336 0T1 0.428571 0.804598
337 A3T 0.428571 0.8
338 COA 0.428571 0.804598
339 NIA 0.428571 0.848101
340 6K6 0.428571 0.905405
341 P5F 0.427586 0.804598
342 R2V 0.425926 0.788235
343 CZF 0.425743 0.906667
344 NX8 0.425743 0.698795
345 AAM 0.425532 0.944444
346 KYB 0.424528 0.714286
347 0UM 0.424528 0.682353
348 8Q2 0.423729 0.775281
349 G1R 0.423077 0.884615
350 AMZ 0.422222 0.891892
351 C2R 0.422222 0.88
352 QBQ 0.421569 0.883117
353 IDP 0.42 0.894737
354 K2W 0.419643 0.722892
355 KY2 0.419048 0.714286
356 GSP 0.419048 0.851852
357 1DG 0.418605 0.897436
358 COS 0.418605 0.786517
359 CAO 0.418605 0.777778
360 DG1 0.418605 0.897436
361 30N 0.418605 0.736842
362 AMX 0.418605 0.813953
363 KY5 0.418182 0.707317
364 TM1 0.418182 0.797619
365 9BG 0.418033 0.873418
366 A6D 0.416667 0.746988
367 K15 0.416667 0.666667
368 V1N 0.415929 0.893333
369 SCO 0.415385 0.804598
370 CMX 0.415385 0.804598
371 GEK 0.415094 0.719512
372 NHD 0.414634 0.881579
373 XNP 0.414634 0.851852
374 K38 0.414414 0.759494
375 9JJ 0.413793 0.841463
376 AIR 0.413793 0.876712
377 COK 0.413534 0.786517
378 K2K 0.412844 0.719512
379 G2R 0.412844 0.8625
380 KY8 0.412844 0.710843
381 FAM 0.412214 0.786517
382 FCX 0.412214 0.777778
383 ACO 0.412214 0.777778
384 KL2 0.411111 0.815789
385 NAP 0.410853 0.92
386 NWZ 0.41 0.686747
387 CNV FAD 0.409722 0.775281
388 FA9 0.409396 0.843373
389 SXZ 0.409091 0.694118
390 K2R 0.409091 0.857143
391 O05 0.409091 0.823529
392 HAX 0.409091 0.806818
393 TAP 0.407692 0.884615
394 62X 0.407407 0.651685
395 2MC 0.407407 0.752688
396 K2H 0.407407 0.7375
397 GKE 0.40708 0.8625
398 GDD 0.40708 0.8625
399 GDC 0.40708 0.8625
400 KYE 0.40708 0.697674
401 FYN 0.406015 0.804598
402 3KK 0.406015 0.786517
403 NVA 2AD 0.405941 0.740741
404 KXW 0.405172 0.690476
405 PLP AAD 0.404762 0.736264
406 NA0 0.40458 0.907895
407 101 0.404255 0.855263
408 G 0.40404 0.883117
409 5GP 0.40404 0.883117
410 FAJ 0.403974 0.811765
411 HDV 0.403846 0.87013
412 MGP 0.403846 0.8625
413 MCD 0.402985 0.786517
414 OXK 0.402985 0.786517
415 YZS 0.402985 0.714286
416 KGP 0.402985 0.714286
417 SOP 0.402985 0.786517
418 CA6 0.402985 0.714286
419 3AD 0.402299 0.783784
420 S8M 0.401869 0.78481
421 YE1 0.40146 0.795455
422 2VA 0.4 0.779221
423 6G0 0.4 0.8625
424 NMX 0.4 0.782609
425 CO6 0.4 0.786517
426 1VU 0.4 0.777778
427 GMV 0.4 0.873418
428 7RP 0.4 0.902778
429 CMC 0.4 0.786517
Ligand no: 2; Ligand: LAR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LAR 1 1
2 LAB 0.806818 0.983333
Ligand no: 3; Ligand: NSB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NSB 1 1
2 C15 0.425 0.924528
Similar Ligands (3D)
Ligand no: 1; Ligand: ANP; Similar ligands found: 33
No: Ligand Similarity coefficient
1 ADP AF3 0.9867
2 ADP VO4 0.9840
3 ADP ALF 0.9835
4 BEF GDP 0.9733
5 GDP BEF 0.9732
6 ALF GDP 0.9572
7 DBG 0.9557
8 GDP ALF 0.9557
9 GDP AF3 0.9523
10 UTP 0.9434
11 DGT 0.9413
12 CTP 0.9332
13 UNP 0.9314
14 GDP MG 0.9298
15 8DG 0.9119
16 MGT 0.9080
17 TTP 0.9060
18 DUP 0.9039
19 GH3 0.8961
20 Y9Z 0.8940
21 MGO 0.8925
22 2TM 0.8903
23 2KH 0.8853
24 DUT 0.8825
25 DUT MG 0.8783
26 M7G 0.8756
27 GTP MG 0.8746
28 DCP 0.8734
29 DGI 0.8732
30 ALF 5GP 0.8646
31 RSN 0.8624
32 DCT 0.8623
33 G2P 0.8610
Ligand no: 2; Ligand: LAR; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 3; Ligand: NSB; Similar ligands found: 128
No: Ligand Similarity coefficient
1 PC 1.0000
2 GPJ 0.9641
3 DHM 0.9522
4 CCD 0.9517
5 GPF 0.9503
6 AT3 0.9468
7 NM3 0.9418
8 KVP 0.9410
9 3S5 0.9397
10 RTK 0.9376
11 IP8 0.9360
12 GVM 0.9311
13 152 0.9307
14 LUQ 0.9299
15 3PG 0.9297
16 CCE 0.9293
17 GUA 0.9284
18 SEP 0.9251
19 HG3 0.9250
20 1X4 0.9245
21 CHH 0.9200
22 4LR 0.9194
23 9GB 0.9169
24 E4P 0.9162
25 ACH 0.9160
26 MSL 0.9158
27 NM2 0.9143
28 FOM 0.9129
29 HPV 0.9128
30 OSE 0.9114
31 PEP 0.9099
32 G3P 0.9098
33 RUJ 0.9078
34 KPC 0.9069
35 AKG 0.9058
36 1GP 0.9057
37 OEG 0.9053
38 2JJ 0.9040
39 G3H 0.9035
40 13P 0.9019
41 PGH 0.9006
42 MF3 0.9006
43 KVV 0.9002
44 GLU 0.8994
45 MZT 0.8992
46 URP 0.8990
47 OGA 0.8988
48 449 0.8974
49 ONL 0.8946
50 MES 0.8944
51 0VT 0.8941
52 2HG 0.8924
53 GP9 0.8916
54 UN1 0.8907
55 PGA 0.8907
56 3YP 0.8906
57 3HG 0.8905
58 AFS 0.8903
59 DXP 0.8895
60 11C 0.8886
61 3PO 0.8880
62 0L1 0.8877
63 DER 0.8877
64 2IT 0.8874
65 GLN 0.8873
66 SYC 0.8861
67 ALA ALA 0.8845
68 S2G 0.8843
69 KMH 0.8838
70 URO 0.8834
71 7BC 0.8828
72 DEZ 0.8816
73 GZ3 0.8815
74 1SH 0.8814
75 DZA 0.8811
76 HIS 0.8810
77 DGL 0.8809
78 PSE 0.8809
79 9ON 0.8806
80 B85 0.8800
81 QMP 0.8795
82 Q03 0.8784
83 ACA 0.8780
84 F98 0.8776
85 DGN 0.8773
86 129 0.8768
87 NLP 0.8756
88 650 0.8748
89 CCU 0.8743
90 OOG 0.8739
91 HSO 0.8729
92 S8V 0.8728
93 FK8 0.8726
94 RP5 0.8720
95 M45 0.8712
96 DAL DAL 0.8711
97 5XB 0.8704
98 LTL 0.8691
99 PLU 0.8689
100 AHN 0.8687
101 DIR 0.8686
102 2BX 0.8685
103 HPS 0.8678
104 AG2 0.8676
105 Q9Z 0.8660
106 CXP 0.8647
107 PAC 0.8646
108 HCI 0.8638
109 PMF 0.8637
110 DHI 0.8633
111 HHI 0.8622
112 Q06 0.8620
113 IVL 0.8610
114 ENV 0.8610
115 DLT 0.8606
116 DAV 0.8602
117 LYS 0.8595
118 API 0.8576
119 TIH 0.8572
120 HGA 0.8571
121 GLY GLY 0.8571
122 49F 0.8561
123 MUC 0.8560
124 DAR 0.8559
125 NF3 0.8559
126 B3U 0.8547
127 DE5 0.8520
128 TYL 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FXU; Ligand: BID; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2fxu.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2FXU; Ligand: ATP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2fxu.bio1) has 66 residues
No: Leader PDB Ligand Sequence Similarity
1 7BVZ ADP 7.90274
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