Receptor
PDB id Resolution Class Description Source Keywords
1B63 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE MUTL COMPLEXED WITH ADPNP ESCHERICHIA COLI K12 DNA MISMATCH REPAIR ATPASE
Ref.: TRANSFORMATION OF MUTL BY ATP BINDING AND HYDROLYSI SWITCH IN DNA MISMATCH REPAIR. CELL(CAMBRIDGE,MASS.) V. 97 85 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ANP A:380;
Valid;
none;
submit data
506.196 C10 H17 N6 O12 P3 c1nc(...
EDO A:901;
A:902;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MG A:701;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1B63 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE MUTL COMPLEXED WITH ADPNP ESCHERICHIA COLI K12 DNA MISMATCH REPAIR ATPASE
Ref.: TRANSFORMATION OF MUTL BY ATP BINDING AND HYDROLYSI SWITCH IN DNA MISMATCH REPAIR. CELL(CAMBRIDGE,MASS.) V. 97 85 1999
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 195 families.
1 1B63 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 1B62 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1NHH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 1NHI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 1NHJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 168 families.
1 1B63 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 1B62 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1NHH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 1NHI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 1NHJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 140 families.
1 1B63 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
2 1B62 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 1NHH - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 1NHI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
5 1NHJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ANP; Similar ligands found: 316
No: Ligand ECFP6 Tc MDL keys Tc
1 ANP 1 1
2 A2D 0.810811 0.945205
3 B4P 0.802632 0.945205
4 AP5 0.802632 0.945205
5 ADP 0.802632 0.972222
6 BA3 0.789474 0.945205
7 AU1 0.782051 1
8 ATP 0.772152 0.972222
9 AQP 0.7625 0.972222
10 5FA 0.7625 0.972222
11 M33 0.759494 0.932432
12 MAP 0.752941 0.972973
13 ACP 0.75 0.945946
14 AR6 0.740741 0.945205
15 APR 0.740741 0.945205
16 ACQ 0.73494 0.945946
17 AGS 0.731707 0.921053
18 SAP 0.731707 0.921053
19 AD9 0.731707 0.945946
20 A 0.723684 0.944444
21 AMP 0.723684 0.944444
22 ATF 0.717647 0.933333
23 CA0 0.716049 0.92
24 ADX 0.716049 0.851852
25 50T 0.707317 0.932432
26 PRX 0.698795 0.87013
27 ABM 0.696203 0.893333
28 AMP MG 0.683544 0.868421
29 AP2 0.679012 0.933333
30 A12 0.679012 0.933333
31 APC 0.678571 0.933333
32 TAT 0.674419 0.933333
33 A22 0.674157 0.958904
34 SRA 0.670886 0.894737
35 SRP 0.670455 0.883117
36 5AL 0.666667 0.906667
37 ADQ 0.659341 0.92
38 A1R 0.659341 0.884615
39 ADP MG 0.654762 0.881579
40 3OD 0.648936 0.92
41 BIS 0.648936 0.909091
42 BEF ADP 0.647059 0.858974
43 ADP BEF 0.647059 0.858974
44 OAD 0.645161 0.92
45 25L 0.642105 0.958904
46 AMO 0.641304 0.907895
47 G5P 0.636364 0.897436
48 00A 0.634409 0.860759
49 AHX 0.634409 0.897436
50 DLL 0.634409 0.906667
51 ANP MG 0.633333 0.921053
52 ADV 0.632184 0.907895
53 ADP PO3 0.632184 0.917808
54 RBY 0.632184 0.907895
55 NB8 0.631579 0.897436
56 25A 0.630435 0.945205
57 G3A 0.626263 0.897436
58 ATP MG 0.625 0.881579
59 PAJ 0.623656 0.8625
60 4AD 0.623656 0.896104
61 LAD 0.621053 0.839506
62 1ZZ 0.614583 0.819277
63 TXA 0.614583 0.907895
64 ME8 0.614583 0.819277
65 GTA 0.613861 0.864198
66 SON 0.604651 0.907895
67 ADP ALF 0.604396 0.848101
68 ALF ADP 0.604396 0.848101
69 PR8 0.604167 0.829268
70 GAP 0.6 0.87013
71 FYA 0.597938 0.881579
72 PTJ 0.597938 0.873418
73 ADP VO4 0.597826 0.906667
74 UP5 0.596154 0.896104
75 FA5 0.59596 0.883117
76 YAP 0.59596 0.871795
77 PAP 0.595506 0.958333
78 A4P 0.59434 0.823529
79 XAH 0.59 0.841463
80 AFH 0.588235 0.8625
81 2A5 0.58427 0.894737
82 T5A 0.583333 0.821429
83 NAI 0.580952 0.884615
84 ITT 0.579545 0.917808
85 ATR 0.577778 0.944444
86 5AS 0.574713 0.781609
87 YLP 0.571429 0.8
88 4TC 0.570093 0.873418
89 AP0 0.570093 0.873418
90 ADJ 0.568807 0.831325
91 DAL AMP 0.568421 0.881579
92 GNP 0.568421 0.922078
93 NXX 0.566038 0.907895
94 DND 0.566038 0.907895
95 NAX 0.566038 0.851852
96 TXD 0.566038 0.884615
97 ADN 0.565789 0.821918
98 XYA 0.565789 0.821918
99 RAB 0.565789 0.821918
100 AOC 0.564706 0.8
101 ADP BMA 0.561224 0.894737
102 TYM 0.560748 0.883117
103 YLB 0.555556 0.8
104 YLC 0.555556 0.819277
105 139 0.554545 0.851852
106 5N5 0.551282 0.797297
107 LAQ 0.54717 0.819277
108 MYR AMP 0.544554 0.797619
109 5CD 0.544304 0.783784
110 A4D 0.544304 0.797297
111 7MD 0.542857 0.864198
112 6AD 0.542553 0.886076
113 A2R 0.541667 0.958904
114 UPA 0.541284 0.884615
115 YLA 0.540541 0.8
116 BTX 0.539823 0.821429
117 COD 0.539823 0.793103
118 G5A 0.537634 0.781609
119 CNA 0.535714 0.907895
120 AYB 0.535714 0.790698
121 3DH 0.535714 0.753247
122 BT5 0.535088 0.811765
123 ATP A A A 0.533981 0.905405
124 IOT 0.531532 0.811765
125 MTA 0.53012 0.753247
126 3AM 0.529412 0.90411
127 A3P 0.52809 0.944444
128 NAD 0.526316 0.906667
129 PPS 0.526316 0.851852
130 EP4 0.52439 0.734177
131 AMP DBH 0.52381 0.87013
132 A5A 0.520833 0.809524
133 EAD 0.520661 0.851852
134 TSB 0.520408 0.821429
135 AHZ 0.518519 0.797619
136 DTA 0.518072 0.766234
137 M2T 0.518072 0.716049
138 A3D 0.517241 0.894737
139 YLY 0.516949 0.790698
140 SSA 0.515464 0.802326
141 NA7 0.514852 0.933333
142 AR6 AR6 0.514019 0.893333
143 7MC 0.513514 0.843373
144 A2P 0.511111 0.930556
145 VMS 0.510204 0.790698
146 52H 0.510204 0.781609
147 54H 0.510204 0.790698
148 TAD 0.509259 0.8625
149 NAQ 0.508333 0.85
150 A3N 0.505618 0.766234
151 AV2 0.505155 0.893333
152 5CA 0.50505 0.802326
153 53H 0.50505 0.781609
154 ARU 0.504951 0.839506
155 ZID 0.504132 0.894737
156 P1H 0.504 0.831325
157 AVV 0.5 0.873418
158 NAE 0.5 0.871795
159 3AT 0.5 0.945205
160 P5A 0.495146 0.747253
161 NSS 0.49505 0.802326
162 DSZ 0.49505 0.802326
163 LSS 0.49505 0.764045
164 N0B 0.491803 0.8
165 LA8 ALF 3PG 0.491071 0.817073
166 AF3 ADP 3PG 0.491071 0.817073
167 ALF ADP 3PG 0.491071 0.817073
168 NVA LMS 0.490196 0.764045
169 DAT 0.489362 0.881579
170 IMO 0.488889 0.90411
171 ZAS 0.488636 0.792208
172 FDA 0.488372 0.813953
173 NAJ PZO 0.487395 0.85
174 4TA 0.487179 0.788235
175 LPA AMP 0.486486 0.797619
176 LEU LMS 0.485437 0.764045
177 DTP 0.484536 0.881579
178 V3L 0.484536 0.945205
179 S4M 0.483516 0.651685
180 DZD 0.483051 0.8625
181 2AM 0.482759 0.917808
182 5AD 0.481013 0.726027
183 KAA 0.480769 0.755556
184 GSU 0.480769 0.781609
185 NDE 0.480315 0.907895
186 M24 0.479339 0.851852
187 MAO 0.478261 0.761905
188 NEC 0.477778 0.727273
189 DSH 0.477778 0.707317
190 FAD 0.477273 0.831325
191 FAS 0.477273 0.831325
192 RGT 0.476636 0.933333
193 0WD 0.474576 0.897436
194 G A A A 0.474576 0.85
195 FNK 0.474074 0.786517
196 6FA 0.473282 0.821429
197 NDC 0.472868 0.85
198 FB0 0.472868 0.786517
199 YSA 0.472222 0.781609
200 OVE 0.466667 0.881579
201 NAD IBO 0.466102 0.848101
202 MHZ 0.463158 0.701149
203 A3G 0.461538 0.779221
204 6C6 0.459184 0.858974
205 SFG 0.458333 0.730769
206 128 0.45614 0.8
207 SFD 0.455224 0.736842
208 GDP 0.454545 0.896104
209 DDS 0.454545 0.855263
210 6IA 0.454545 0.817073
211 ODP 0.453782 0.886076
212 NJP 0.453782 0.921053
213 A7D 0.452632 0.75641
214 Z5A 0.452381 0.802326
215 WSA 0.452174 0.790698
216 FAY 0.449275 0.841463
217 NDP 0.449153 0.897436
218 A5D 0.44898 0.766234
219 SA8 0.44898 0.690476
220 NAJ PYZ 0.448 0.851852
221 PA7 0.446809 0.691358
222 GGZ 0.446602 0.804878
223 RFL 0.446043 0.802326
224 2SA 0.445545 0.907895
225 AMP NAD 0.444444 0.858974
226 SAH 0.444444 0.725
227 SAI 0.444444 0.716049
228 GP3 0.444444 0.897436
229 A A A 0.443396 0.881579
230 PO4 PO4 A A A A PO4 0.443396 0.878378
231 SMM 0.441176 0.670455
232 GTP 0.441176 0.896104
233 S7M 0.441176 0.674419
234 SAM 0.44 0.674419
235 12D 0.438596 0.809524
236 A3S 0.4375 0.789474
237 NPW 0.436975 0.864198
238 GCP 0.436893 0.873418
239 GNH 0.435644 0.909091
240 EEM 0.435644 0.674419
241 AAT 0.435644 0.690476
242 DCA 0.435484 0.804598
243 ETB 0.435484 0.813953
244 N6P 0.433962 0.890411
245 TXP 0.433333 0.897436
246 NZQ 0.433333 0.886076
247 PGS 0.43299 0.860759
248 APU 0.432203 0.871795
249 PUA 0.432 0.8625
250 F2N 0.431507 0.795455
251 DA 0.430108 0.855263
252 D5M 0.430108 0.855263
253 J7V 0.429688 0.813953
254 COA 0.428571 0.804598
255 6K6 0.428571 0.905405
256 NIA 0.428571 0.848101
257 A3T 0.428571 0.8
258 P5F 0.427586 0.804598
259 AAM 0.425532 0.944444
260 0UM 0.424528 0.682353
261 G1R 0.423077 0.884615
262 AMZ 0.422222 0.891892
263 C2R 0.422222 0.88
264 A U 0.420168 0.848101
265 IDP 0.42 0.894737
266 GSP 0.419048 0.851852
267 AMX 0.418605 0.813953
268 DG1 0.418605 0.897436
269 1DG 0.418605 0.897436
270 COS 0.418605 0.786517
271 CAO 0.418605 0.777778
272 30N 0.418605 0.736842
273 TM1 0.418182 0.797619
274 A6D 0.416667 0.746988
275 K15 0.416667 0.666667
276 V1N 0.415929 0.893333
277 CMX 0.415385 0.804598
278 SCO 0.415385 0.804598
279 GEK 0.415094 0.719512
280 NHD 0.414634 0.881579
281 AIR 0.413793 0.876712
282 COK 0.413534 0.786517
283 G2R 0.412844 0.8625
284 FCX 0.412214 0.777778
285 ACO 0.412214 0.777778
286 FAM 0.412214 0.786517
287 NAP 0.410853 0.92
288 CNV FAD 0.409722 0.775281
289 FA9 0.409396 0.843373
290 HAX 0.409091 0.806818
291 PLP AAD 0.408 0.744444
292 TAP 0.407692 0.884615
293 2MC 0.407407 0.752688
294 GDD 0.40708 0.8625
295 GDC 0.40708 0.8625
296 GKE 0.40708 0.8625
297 FYN 0.406015 0.804598
298 U G A 0.405797 0.819277
299 NA0 0.40458 0.907895
300 101 0.404255 0.855263
301 5GP 0.40404 0.883117
302 G 0.40404 0.883117
303 MGP 0.403846 0.8625
304 SOP 0.402985 0.786517
305 OXK 0.402985 0.786517
306 MCD 0.402985 0.786517
307 CA6 0.402985 0.714286
308 3AD 0.402299 0.783784
309 YE1 0.40146 0.795455
310 GMV 0.4 0.873418
311 CMC 0.4 0.786517
312 1VU 0.4 0.777778
313 2VA 0.4 0.779221
314 NMX 0.4 0.782609
315 7RP 0.4 0.902778
316 CO6 0.4 0.786517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1B63; Ligand: ANP; Similar sites found: 61
This union binding pocket(no: 1) in the query (biounit: 1b63.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1GKZ ADP 0.00000000009671 0.68424
2 2ZKJ ADP 0.000000005409 0.68389
3 2ZKJ ADP 0.000000005409 0.68389
4 1S16 ANP 0.0000000009367 0.68189
5 1S16 ANP 0.000000001313 0.68189
6 1S16 ANP 0.000000001116 0.67874
7 4IVG ANP 0.000000002565 0.6638
8 4IVG ANP 0.000000002565 0.6638
9 4PRX ADP 0.000000005365 0.65635
10 1QZR CDX 0.0000002502 0.64125
11 1QZR ANP 0.00000001488 0.63784
12 3H4L ANP 0.00000001158 0.62405
13 3H4L ANP 0.000000003638 0.62294
14 3D36 ADP 0.000000005049 0.62207
15 4GCZ ADP 0.000000003901 0.61927
16 4IPE ANP 0.00000001163 0.60966
17 3A0T ADP 0.00000001218 0.60752
18 1TID ATP 0.00000002426 0.58434
19 1ZXM ANP 0.00000001741 0.58363
20 3H4L ANP 0.0000000009697 0.58201
21 2HKJ RDC 0.0000105 0.52287
22 1Y8O ADP 0.0000001925 0.51941
23 1TH8 ADP 0.0000002702 0.50212
24 4B7P 9UN 0.0001353 0.49686
25 2C2A ADP 0.00001243 0.48501
26 4MPN PV0 0.0000209 0.48477
27 3NMQ 7PP 0.0002739 0.48215
28 2O1V ADP 0.000001823 0.47666
29 3EHG ATP 0.0008813 0.46349
30 2XCM ADP 0.00001668 0.4622
31 1S14 NOV 0.002064 0.46153
32 2XCM ADP 0.00001991 0.46082
33 2J5V PCA 0.001516 0.45848
34 4PL9 ADP 0.00001825 0.45793
35 1QY5 NEC 0.00009255 0.45606
36 1I58 ACP 0.0001843 0.45552
37 1S14 NOV 0.002751 0.4551
38 1I58 ADP 0.00002737 0.45342
39 2GFD RDA 0.0004084 0.44878
40 1ID0 ANP 0.00003722 0.44645
41 1YC4 43P 0.00003385 0.44276
42 1BGQ RDC 0.0008073 0.4417
43 1KZN CBN 0.0003151 0.4352
44 4URL XAM 0.001037 0.43022
45 4URL XAM 0.000568 0.42334
46 4GGL CJC 0.0003428 0.41831
47 4EMV 0R9 0.001134 0.41506
48 4B6C B5U 0.001158 0.41323
49 2IOR ADP 0.00005895 0.41215
50 2DTJ THR 0.01269 0.41202
51 2DTJ THR 0.01269 0.41202
52 4BAE RWX 0.000223 0.41165
53 4B6C B5U 0.0006982 0.41121
54 4BAE RWX 0.0002413 0.4104
55 3K60 ADP 0.00008455 0.40958
56 4NVP 7CH 0.01 0.40913
57 4JE5 PMP 0.01574 0.4074
58 4JE5 PLP 0.01768 0.40492
59 3F81 STT 0.02406 0.40394
60 1T26 NAI 0.01894 0.40012
61 1T26 GBD 0.01894 0.40012
Feedback