Receptor
PDB id Resolution Class Description Source Keywords
1KHZ 2.04 Å EC: 3.6.1.13 STRUCTURE OF THE ADPR-ASE IN COMPLEX WITH AMPCPR AND MG ESCHERICHIA COLI NUDIX ADP-RIBOSE PYROPHOSPHATASE AMPCPR HYDROLASE
Ref.: MECHANISM OF THE ESCHERICHIA COLI ADP-RIBOSE PYROPHOSPHATASE, A NUDIX HYDROLASE. BIOCHEMISTRY V. 41 9279 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADV B:402;
Valid;
none;
submit data
557.343 C16 H25 N5 O13 P2 c1nc(...
CL A:401;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MG B:301;
B:304;
B:310;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KHZ 2.04 Å EC: 3.6.1.13 STRUCTURE OF THE ADPR-ASE IN COMPLEX WITH AMPCPR AND MG ESCHERICHIA COLI NUDIX ADP-RIBOSE PYROPHOSPHATASE AMPCPR HYDROLASE
Ref.: MECHANISM OF THE ESCHERICHIA COLI ADP-RIBOSE PYROPHOSPHATASE, A NUDIX HYDROLASE. BIOCHEMISTRY V. 41 9279 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1G9Q - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 1KHZ - ADV C16 H25 N5 O13 P2 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1G9Q - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 1KHZ - ADV C16 H25 N5 O13 P2 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1G9Q - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 1KHZ - ADV C16 H25 N5 O13 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADV; Similar ligands found: 293
No: Ligand ECFP6 Tc MDL keys Tc
1 RBY 1 1
2 ADV 1 1
3 A12 0.810811 0.972973
4 AP2 0.810811 0.972973
5 AR6 0.805195 0.958904
6 APR 0.805195 0.958904
7 APC 0.805195 0.972973
8 A 0.743243 0.905405
9 AMP 0.743243 0.905405
10 A2D 0.714286 0.932432
11 ABM 0.714286 0.881579
12 ACP 0.703704 0.959459
13 AMP MG 0.701299 0.857143
14 BA3 0.696203 0.932432
15 M33 0.691358 0.92
16 ACQ 0.690476 0.959459
17 SRA 0.688312 0.858974
18 B4P 0.6875 0.932432
19 AP5 0.6875 0.932432
20 ADP 0.6875 0.932432
21 AN2 0.679012 0.92
22 PRX 0.674699 0.858974
23 ADX 0.670732 0.841463
24 CA0 0.670732 0.933333
25 AU1 0.670732 0.907895
26 50T 0.662651 0.894737
27 ATP 0.662651 0.932432
28 TAD 0.659794 0.923077
29 5FA 0.654762 0.932432
30 AQP 0.654762 0.932432
31 ADP MG 0.650602 0.87013
32 ADP PO3 0.647059 0.905405
33 AD9 0.647059 0.907895
34 SAP 0.647059 0.884615
35 AGS 0.647059 0.884615
36 ADP BEF 0.642857 0.848101
37 BEF ADP 0.642857 0.848101
38 ATP MG 0.639535 0.87013
39 ANP 0.632184 0.907895
40 TAT 0.632184 0.896104
41 GAP 0.632184 0.883117
42 5AL 0.625 0.92
43 SON 0.619048 0.946667
44 ATF 0.617977 0.896104
45 MAP 0.615385 0.884615
46 SRP 0.611111 0.921053
47 3OD 0.610526 0.933333
48 OAD 0.606383 0.933333
49 ADQ 0.602151 0.933333
50 4AD 0.602151 0.934211
51 ALF ADP 0.6 0.8375
52 ADP ALF 0.6 0.8375
53 DAL AMP 0.597826 0.894737
54 A22 0.597826 0.92
55 DLL 0.595745 0.92
56 ADP VO4 0.593407 0.894737
57 VO4 ADP 0.593407 0.894737
58 ANP MG 0.593407 0.860759
59 8QN 0.591398 0.92
60 5SV 0.591398 0.839506
61 OOB 0.591398 0.92
62 25A 0.591398 0.906667
63 A2R 0.586957 0.945946
64 PAJ 0.585106 0.875
65 A1R 0.585106 0.922078
66 AMO 0.585106 0.946667
67 XYA 0.581081 0.810811
68 RAB 0.581081 0.810811
69 ADN 0.581081 0.810811
70 00A 0.578947 0.873418
71 AHX 0.578947 0.886076
72 AOC 0.578313 0.789474
73 FYA 0.57732 0.894737
74 3UK 0.572917 0.907895
75 DZD 0.572727 0.923077
76 5AS 0.569767 0.752809
77 WAQ 0.56701 0.922078
78 LAD 0.56701 0.898734
79 PR8 0.56701 0.8875
80 5N5 0.565789 0.786667
81 NB8 0.561224 0.910256
82 BIS 0.561224 0.873418
83 1ZZ 0.561224 0.853659
84 ME8 0.561224 0.853659
85 PTJ 0.561224 0.8625
86 JB6 0.561224 0.873418
87 TXA 0.561224 0.921053
88 FA5 0.56 0.921053
89 5CD 0.558442 0.773333
90 A4D 0.558442 0.786667
91 ADP BMA 0.556701 0.907895
92 MYR AMP 0.555556 0.831325
93 25L 0.555556 0.92
94 A A 0.55102 0.881579
95 9SN 0.55 0.8625
96 M2T 0.55 0.707317
97 G5A 0.549451 0.772727
98 YAP 0.544554 0.909091
99 ATP A A A 0.544554 0.893333
100 A3P 0.54023 0.905405
101 TYR AMP 0.539216 0.871795
102 XAH 0.539216 0.853659
103 AFH 0.538462 0.898734
104 EP4 0.5375 0.725
105 4TC 0.537037 0.910256
106 7D5 0.536585 0.844156
107 4UV 0.533981 0.884615
108 AMP DBH 0.533981 0.883117
109 DTA 0.530864 0.779221
110 3DH 0.53012 0.74359
111 G3A 0.528846 0.8625
112 AHZ 0.528302 0.809524
113 LAQ 0.528302 0.853659
114 OMR 0.527778 0.865854
115 MTA 0.52439 0.74359
116 4UU 0.52381 0.884615
117 G5P 0.52381 0.8625
118 3AM 0.52381 0.866667
119 LPA AMP 0.523364 0.831325
120 A2P 0.522727 0.891892
121 GTA 0.518868 0.831325
122 TXD 0.518519 0.873418
123 NAX 0.518519 0.864198
124 4UW 0.518519 0.851852
125 UP5 0.518519 0.884615
126 A5A 0.515789 0.77907
127 TSB 0.515464 0.790698
128 ARG AMP 0.514019 0.821429
129 TYM 0.513761 0.921053
130 6RE 0.511628 0.731707
131 S4M 0.511364 0.681818
132 SSA 0.510417 0.793103
133 AR6 AR6 0.509434 0.906667
134 7MD 0.509434 0.876543
135 48N 0.509259 0.910256
136 YLP 0.509259 0.855422
137 AP0 0.509091 0.8625
138 PAP 0.505376 0.918919
139 VMS 0.505155 0.761364
140 54H 0.505155 0.761364
141 52H 0.505155 0.752809
142 DND 0.504587 0.921053
143 NXX 0.504587 0.921053
144 6V0 0.504587 0.8625
145 NAI 0.504587 0.873418
146 53H 0.5 0.752809
147 TXE 0.5 0.873418
148 5CA 0.5 0.793103
149 J7C 0.5 0.740741
150 ZAS 0.5 0.7375
151 IMO 0.5 0.866667
152 A3N 0.5 0.75641
153 YLC 0.495495 0.876543
154 UPA 0.495495 0.873418
155 YLB 0.495495 0.855422
156 V3L 0.494737 0.932432
157 2A5 0.494624 0.883117
158 7D3 0.494382 0.87013
159 2AM 0.494118 0.88
160 AYB 0.491228 0.845238
161 A4P 0.491071 0.793103
162 P5A 0.490196 0.758242
163 DSZ 0.49 0.813953
164 NSS 0.49 0.793103
165 LSS 0.49 0.755556
166 PPS 0.489583 0.819277
167 ATR 0.489362 0.905405
168 7D4 0.48913 0.87013
169 MAO 0.488889 0.77381
170 DSH 0.488636 0.740741
171 IOT 0.486726 0.845238
172 AF3 ADP 3PG 0.486486 0.851852
173 LA8 ALF 3PG 0.486486 0.851852
174 ALF ADP 3PG 0.486486 0.851852
175 NVA LMS 0.485149 0.736264
176 5X8 0.483871 0.779221
177 T5A 0.482456 0.855422
178 YLA 0.482456 0.855422
179 139 0.482456 0.864198
180 ADJ 0.482456 0.865854
181 7MC 0.482143 0.855422
182 LEU LMS 0.480392 0.736264
183 CNA 0.478261 0.896104
184 GJV 0.477778 0.722892
185 OVE 0.477273 0.846154
186 GSU 0.475728 0.793103
187 KAA 0.475728 0.766667
188 5AD 0.474359 0.716216
189 A5D 0.473684 0.779221
190 ITT 0.473118 0.88
191 4TA 0.470085 0.821429
192 COD 0.470085 0.825581
193 NAD 0.470085 0.894737
194 BTX 0.470085 0.833333
195 SFG 0.468085 0.789474
196 YSA 0.46729 0.772727
197 BT5 0.466102 0.845238
198 SMM 0.464646 0.72093
199 SAM 0.463918 0.72619
200 YLY 0.46281 0.845238
201 M24 0.46281 0.841463
202 A7D 0.462366 0.792208
203 A3D 0.462185 0.883117
204 NAD IBO 0.461538 0.8375
205 NAE 0.459016 0.860759
206 7C5 0.458716 0.7875
207 SA8 0.458333 0.743902
208 G A A A 0.457627 0.817073
209 MHZ 0.457447 0.712644
210 71V 0.456522 0.85
211 A3G 0.455556 0.792208
212 SAH 0.453608 0.782051
213 6C6 0.453608 0.871795
214 SAI 0.453608 0.772152
215 A A A 0.451923 0.92
216 PO4 PO4 A A A A PO4 0.451923 0.866667
217 NA7 0.451923 0.946667
218 Y3J 0.451219 0.697368
219 AVV 0.45098 0.910256
220 S7M 0.45 0.72619
221 7D7 0.45 0.736842
222 6IA 0.44898 0.807229
223 ENQ 0.447619 0.905405
224 WSA 0.447368 0.781609
225 NAJ PZO 0.446281 0.817073
226 FB0 0.446154 0.818182
227 6AD 0.444444 0.851852
228 EAD 0.444444 0.841463
229 EEM 0.444444 0.72619
230 AAT 0.444444 0.722892
231 NAJ PYZ 0.443548 0.819277
232 NAQ 0.443548 0.839506
233 PGS 0.442105 0.82716
234 U A G G 0.441667 0.82716
235 G2P 0.441176 0.898734
236 AV2 0.44 0.857143
237 ZID 0.44 0.883117
238 AMP NAD 0.44 0.871795
239 N0B 0.44 0.855422
240 2SA 0.44 0.921053
241 D5M 0.43956 0.868421
242 NEC 0.43956 0.717949
243 DA 0.43956 0.868421
244 4YB 0.4375 0.775281
245 GEK 0.436893 0.775
246 Z5A 0.436508 0.772727
247 V1N 0.436364 0.906667
248 AAM 0.434783 0.905405
249 GP2 0.434343 0.898734
250 3AT 0.434343 0.932432
251 AMZ 0.431818 0.855263
252 C2R 0.431818 0.868421
253 A3S 0.431579 0.802632
254 G1R 0.431373 0.873418
255 P1H 0.430769 0.821429
256 101 0.428571 0.844156
257 ARU 0.428571 0.807229
258 A U 0.42735 0.8375
259 GGZ 0.427184 0.795181
260 PLP AAD 0.42623 0.736264
261 6FA 0.425373 0.833333
262 A6D 0.424528 0.717647
263 AIR 0.423529 0.84
264 6K6 0.423077 0.868421
265 A3T 0.42268 0.789474
266 DAT 0.42268 0.894737
267 649 0.422414 0.758242
268 NIA 0.422222 0.771084
269 DTP 0.42 0.894737
270 NDE 0.419847 0.871795
271 7RA 0.419355 0.893333
272 0UM 0.419048 0.73494
273 FDA 0.41791 0.804598
274 FNK 0.417266 0.777778
275 SXZ 0.416667 0.746988
276 N6P 0.415094 0.853333
277 62X 0.415094 0.701149
278 8BR 0.414894 0.848101
279 NDC 0.413534 0.8625
280 3AD 0.411765 0.797297
281 K15 0.411215 0.717647
282 S8M 0.409524 0.775
283 FAS 0.408759 0.843373
284 FAD 0.408759 0.843373
285 SFD 0.408759 0.729167
286 AS 0.404255 0.825
287 QQY 0.402174 0.78481
288 ACK 0.402174 0.826667
289 7DD 0.402062 0.918919
290 NJP 0.401639 0.884615
291 TM1 0.4 0.747126
292 KB1 0.4 0.73494
293 SLU 0.4 0.744444
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KHZ; Ligand: ADV; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 1khz.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 GSH 0.003488 0.42974 None
2 4IMO PWZ 0.01671 0.41927 1.13636
3 4OWK NGA 0.0128 0.42708 2.17391
4 5J6Y BGC 0.03581 0.40395 3.19149
5 5J6Y GLC 0.03581 0.40395 3.19149
6 4YVN EBS 0.006322 0.44249 4.30622
7 3GZ8 APR 0.001664 0.40777 4.32099
8 2Q8C AKG 0.03862 0.40385 6.69856
9 1Q11 TYE 0.01143 0.42623 8.13397
10 1C3V PDC 0.01259 0.42591 10.5263
11 3A6T 8OG 0.01336 0.40279 11.6279
12 3B6R CRN 0.01416 0.42264 14.3541
13 4N1T 2GD 0.008037 0.40069 16.3522
14 1BHX ASP PHE GLU GLU ILE 0.02203 0.40317 22.449
15 1VHZ APR 0.01911 0.41256 31.3131
16 1SU2 ATP 0.003823 0.42404 33.9623
17 5C8L GLC 0.0000000105 0.61173 35.7143
18 2YVO AMP 0.00002629 0.48012 36.2637
19 3O61 GDD 0.00000000002724 0.70994 44.5026
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