Receptor
PDB id Resolution Class Description Source Keywords
6HH6 1.85 Å EC: 3.2.1.143 HUMAN POLY(ADP-RIBOSE) GLYCOHYDROLASE IN COMPLEX WITH ADP-HP HOMO SAPIENS ADP-RIBOSYLATION ADP-RIBOSE PARG ADP-HPM HYDROLASE
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A3R A:1001;
Valid;
none;
submit data
526.332 C15 H24 N6 O11 P2 c1nc(...
SO4 A:1003;
A:1004;
A:1002;
A:1005;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HH6 1.85 Å EC: 3.2.1.143 HUMAN POLY(ADP-RIBOSE) GLYCOHYDROLASE IN COMPLEX WITH ADP-HP HOMO SAPIENS ADP-RIBOSYLATION ADP-RIBOSE PARG ADP-HPM HYDROLASE
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
2 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
4 5A7R - AR6 AR6 n/a n/a
5 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
7 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
8 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
2 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
4 5A7R - AR6 AR6 n/a n/a
5 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
7 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
8 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6HML - 73L C23 H28 N6 O4 S2 Cc1c(sc(n1....
2 4NA0 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6HMK - 7JC C18 H20 N4 O4 S2 Cc1ncc(s1)....
4 5A7R - AR6 AR6 n/a n/a
5 6HH6 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 4N9Z - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
7 4NA4 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
8 4N9Y - V3L C15 H23 N5 O14 P2 c1nc(c2c(n....
9 6HMM - 7JB C18 H17 N O4 S CC(C)(C)NS....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A3R; Similar ligands found: 312
No: Ligand ECFP6 Tc MDL keys Tc
1 A3R 1 1
2 A2D 0.78481 0.907895
3 BA3 0.743902 0.907895
4 A1R 0.736264 1
5 AP5 0.73494 0.907895
6 B4P 0.73494 0.907895
7 ATP 0.729412 0.907895
8 HEJ 0.729412 0.907895
9 AQP 0.72093 0.907895
10 APR 0.72093 0.907895
11 AR6 0.72093 0.907895
12 5FA 0.72093 0.907895
13 ADP 0.714286 0.907895
14 AT4 0.705882 0.873418
15 AN2 0.705882 0.896104
16 M33 0.697674 0.896104
17 SAP 0.693182 0.8625
18 AGS 0.693182 0.8625
19 AD9 0.693182 0.884615
20 ACP 0.689655 0.909091
21 AMP 0.662651 0.881579
22 A 0.662651 0.881579
23 A22 0.659574 0.896104
24 ANP 0.659341 0.884615
25 ACQ 0.659341 0.909091
26 ADX 0.659091 0.821429
27 CA0 0.659091 0.884615
28 50T 0.651685 0.871795
29 ATF 0.645161 0.873418
30 PRX 0.644444 0.860759
31 ABM 0.639535 0.858974
32 6YZ 0.638298 0.909091
33 3OD 0.636364 0.884615
34 OAD 0.632653 0.884615
35 9X8 0.632653 0.8625
36 ADQ 0.628866 0.909091
37 A12 0.625 0.922078
38 AP2 0.625 0.922078
39 5AL 0.617021 0.871795
40 SRA 0.616279 0.8375
41 25L 0.613861 0.896104
42 PR8 0.61 0.936709
43 APC 0.608696 0.922078
44 TAT 0.606383 0.873418
45 T99 0.606383 0.873418
46 AU1 0.604396 0.884615
47 SRP 0.604167 0.922078
48 BIS 0.60396 0.851852
49 8QN 0.602041 0.871795
50 4AD 0.59596 0.910256
51 00A 0.59 0.829268
52 TXD 0.587156 0.898734
53 OOB 0.585859 0.871795
54 5SV 0.585859 0.841463
55 25A 0.585859 0.883117
56 A4P 0.585586 0.837209
57 ADV 0.585106 0.922078
58 RBY 0.585106 0.922078
59 ADP PO3 0.585106 0.881579
60 G3A 0.584906 0.841463
61 3UK 0.584158 0.860759
62 TXE 0.581818 0.898734
63 PAJ 0.58 0.853659
64 AMO 0.58 0.922078
65 G5P 0.579439 0.841463
66 AFH 0.579439 0.876543
67 WAQ 0.578431 0.898734
68 B5V 0.578431 0.85
69 48N 0.577982 0.864198
70 139 0.575221 0.9125
71 AHX 0.574257 0.911392
72 DLL 0.574257 0.871795
73 GTA 0.574074 0.811765
74 DQV 0.574074 0.896104
75 1ZZ 0.572816 0.833333
76 TXA 0.572816 0.873418
77 6V0 0.572727 0.864198
78 NAX 0.572727 0.865854
79 DND 0.572727 0.873418
80 UP5 0.572727 0.8625
81 NAI 0.572727 0.851852
82 NXX 0.572727 0.873418
83 OMR 0.567568 0.845238
84 LAD 0.563107 0.924051
85 AP0 0.5625 0.841463
86 T5A 0.561404 0.879518
87 ADP ALF 0.561224 0.817073
88 ALF ADP 0.561224 0.817073
89 MAP 0.56 0.8625
90 SON 0.55914 0.897436
91 FYA 0.557692 0.921053
92 ME8 0.557692 0.833333
93 PTJ 0.557692 0.819277
94 NB8 0.557692 0.8875
95 GAP 0.556701 0.884615
96 B5Y 0.556604 0.839506
97 CNA 0.556522 0.897436
98 VO4 ADP 0.555556 0.871795
99 ADP VO4 0.555556 0.871795
100 ITT 0.553191 0.857143
101 LMS 0.550562 0.77907
102 4UU 0.550459 0.839506
103 4TC 0.548673 0.864198
104 ADJ 0.547826 0.890244
105 9SN 0.54717 0.819277
106 4UV 0.546296 0.839506
107 DAL AMP 0.544554 0.848101
108 YAP 0.542056 0.886076
109 FA5 0.542056 0.897436
110 B5M 0.542056 0.839506
111 LAQ 0.540541 0.833333
112 9ZD 0.539216 0.829268
113 9ZA 0.539216 0.829268
114 XAH 0.537037 0.901235
115 7D4 0.536842 0.871795
116 A2R 0.534653 0.896104
117 5AS 0.531915 0.795455
118 4UW 0.530973 0.809524
119 BT5 0.529412 0.847059
120 2A5 0.525773 0.909091
121 F2R 0.525424 0.879518
122 ADP BMA 0.52381 0.884615
123 GA7 0.522523 0.897436
124 UPA 0.521739 0.875
125 AOC 0.521739 0.769231
126 COD 0.521008 0.892857
127 BTX 0.521008 0.857143
128 ATR 0.520408 0.881579
129 PAP 0.520408 0.894737
130 ADN 0.518072 0.813333
131 RAB 0.518072 0.813333
132 XYA 0.518072 0.813333
133 HFD 0.515152 0.8625
134 TYM 0.513043 0.897436
135 80F 0.512397 0.835294
136 7D3 0.510638 0.871795
137 3AT 0.51 0.907895
138 NA7 0.509434 0.947368
139 MYR AMP 0.509259 0.811765
140 YLP 0.508772 0.902439
141 NAD 0.508333 0.871795
142 5N5 0.505882 0.813333
143 A A 0.504673 0.858974
144 A3D 0.5 0.860759
145 IOT 0.5 0.891566
146 EP4 0.5 0.728395
147 5CD 0.5 0.753247
148 YLY 0.5 0.891566
149 ATP A A A 0.5 0.87013
150 A4D 0.5 0.789474
151 8X1 0.5 0.788889
152 JB6 0.5 0.875
153 YLB 0.495726 0.902439
154 YLC 0.495726 0.901235
155 AR6 AR6 0.495575 0.858974
156 AVV 0.495238 0.911392
157 DTP 0.49505 0.921053
158 TAD 0.491228 0.876543
159 TYR AMP 0.491071 0.8625
160 P5A 0.490741 0.820225
161 A3P 0.489583 0.881579
162 MTA 0.488889 0.725
163 AF3 ADP 3PG 0.487179 0.809524
164 TSB 0.485714 0.772727
165 G5A 0.485149 0.816092
166 4TA 0.483607 0.845238
167 7D5 0.483516 0.846154
168 YLA 0.483333 0.902439
169 LPA AMP 0.482759 0.811765
170 ARG AMP 0.482456 0.845238
171 7MD 0.482456 0.925
172 EAD 0.48062 0.843373
173 DZD 0.479675 0.924051
174 AYB 0.479339 0.891566
175 3DH 0.478261 0.725
176 AMP DBH 0.477876 0.8375
177 DTA 0.477778 0.759494
178 M2T 0.477778 0.690476
179 VMS 0.47619 0.744444
180 54H 0.47619 0.744444
181 6AD 0.475728 0.831325
182 PPS 0.475728 0.8
183 A2P 0.474227 0.868421
184 AHZ 0.474138 0.770115
185 3AM 0.473118 0.868421
186 NAE 0.472441 0.839506
187 A5A 0.471154 0.761364
188 6FA 0.470588 0.857143
189 DAT 0.47 0.921053
190 NAQ 0.46875 0.819277
191 SSA 0.466667 0.816092
192 P1H 0.466165 0.823529
193 V3L 0.466019 0.883117
194 N0B 0.465116 0.902439
195 ZID 0.465116 0.860759
196 NJP 0.463415 0.8625
197 FDA 0.463235 0.827586
198 6RE 0.463158 0.777778
199 NSS 0.462963 0.795455
200 DSZ 0.462963 0.795455
201 52H 0.462264 0.736264
202 0WD 0.459677 0.841463
203 FB0 0.459259 0.862069
204 ARU 0.458716 0.809524
205 NVA LMS 0.458716 0.75
206 7MC 0.458333 0.902439
207 5CA 0.457944 0.816092
208 53H 0.457944 0.736264
209 AV2 0.457143 0.835443
210 5X8 0.455446 0.759494
211 TXP 0.455285 0.8875
212 LEU LMS 0.454545 0.75
213 J7C 0.453608 0.7875
214 A3N 0.453608 0.782051
215 IMO 0.453608 0.844156
216 SFD 0.453237 0.75
217 FAD 0.453237 0.86747
218 FAS 0.453237 0.86747
219 M24 0.453125 0.8
220 ZAS 0.452632 0.7625
221 DDS 0.451923 0.87013
222 ODP 0.451613 0.831325
223 Z5A 0.450382 0.795455
224 LSS 0.449541 0.758242
225 S4M 0.44898 0.744186
226 NAJ PZO 0.448819 0.797619
227 NDC 0.448529 0.864198
228 7C5 0.448276 0.746988
229 AMP NAD 0.448 0.848101
230 FAY 0.447552 0.878049
231 NDP 0.447154 0.841463
232 NPW 0.447154 0.855422
233 2AM 0.446809 0.881579
234 9K8 0.446429 0.677083
235 NAJ PYZ 0.446154 0.761364
236 MAO 0.444444 0.797619
237 NDE 0.444444 0.85
238 RFL 0.444444 0.837209
239 NZQ 0.443548 0.853659
240 DSH 0.443299 0.810127
241 D5M 0.443299 0.894737
242 DA 0.443299 0.894737
243 PUA 0.44186 0.876543
244 FNK 0.440559 0.820225
245 U A 0.4375 0.829268
246 KAA 0.4375 0.808989
247 GSU 0.4375 0.775281
248 7DT 0.436893 0.894737
249 XNP 0.436508 0.821429
250 G A A A 0.436508 0.819277
251 RGT 0.434783 0.873418
252 GJV 0.434343 0.768293
253 AAT 0.433962 0.790123
254 OVE 0.43299 0.848101
255 YSA 0.431034 0.775281
256 62F 0.430556 0.901235
257 SAI 0.428571 0.753086
258 6C6 0.428571 0.897436
259 FA9 0.427632 0.879518
260 SFG 0.427184 0.769231
261 5AD 0.425287 0.697368
262 A G 0.425197 0.807229
263 9JJ 0.422819 0.811765
264 8PZ 0.422414 0.795455
265 Y3J 0.422222 0.679487
266 U A G G 0.421875 0.807229
267 7DD 0.421569 0.894737
268 A7D 0.421569 0.794872
269 EEM 0.420561 0.709302
270 A5D 0.419048 0.759494
271 SA8 0.419048 0.746988
272 GGZ 0.418182 0.776471
273 128 0.418033 0.714286
274 PGS 0.417476 0.807229
275 MHZ 0.417476 0.776471
276 P5F 0.417219 0.818182
277 A A A 0.415929 0.921053
278 PO4 PO4 A A A A PO4 0.415929 0.844156
279 71V 0.415842 0.829268
280 GP3 0.415094 0.841463
281 SAH 0.415094 0.7625
282 WSA 0.414634 0.784091
283 A3G 0.414141 0.842105
284 NEC 0.414141 0.74359
285 SMM 0.412844 0.704545
286 GTP 0.412844 0.839506
287 DCA 0.412214 0.882353
288 ETB 0.412214 0.848837
289 F2N 0.411765 0.829545
290 6IA 0.411215 0.853659
291 SAM 0.411215 0.709302
292 G1R 0.409091 0.829268
293 A U 0.408 0.839506
294 APU 0.408 0.839506
295 DG1 0.407407 0.841463
296 1DG 0.407407 0.841463
297 0T1 0.406015 0.882353
298 COA 0.406015 0.882353
299 4YB 0.404959 0.758242
300 7D7 0.404494 0.74026
301 101 0.40404 0.894737
302 2SA 0.40367 0.897436
303 V1N 0.403361 0.858974
304 649 0.403226 0.78022
305 NHD 0.403101 0.848101
306 3AD 0.402174 0.8
307 6K6 0.401786 0.894737
308 GEK 0.401786 0.756098
309 G2R 0.4 0.876543
310 A3T 0.4 0.792208
311 NAP 0.4 0.860759
312 S7M 0.4 0.709302
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HH6; Ligand: A3R; 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: 6hh6.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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