Receptor
PDB id Resolution Class Description Source Keywords
6G2A 1.8 Å EC: 3.2.2.19 HUMAN [PROTEIN ADP-RIBOSYLARGENINE] HYDROLASE ARH1 IN COMPLE ADP-HPM HOMO SAPIENS ADP-RIBOSYLATION ADP-RIBOSE ADPRH ADP-RIBOSYLHYDROLASE HARH1 ADP-HPM
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
MG A:402;
A:403;
Part of Protein;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
A3R A:401;
Valid;
none;
submit data
526.332 C15 H24 N6 O11 P2 c1nc(...
ACT A:405;
A:407;
A:406;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:404;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G28 1.23 Å EC: 3.2.2.19 HUMAN [PROTEIN ADP-RIBOSYLARGENINE] HYDROLASE ARH1 IN COMPLE ADP-RIBOSE HOMO SAPIENS ADP-RIBOSYLATION ADP-RIBOSE ADPRH ADP-RIBOSYLHYDROLASE HARH1
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6G28 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6G2A - A3R C15 H24 N6 O11 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 1 families.
1 6G28 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6G2A - A3R C15 H24 N6 O11 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 1 families.
1 6G28 - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6G2A - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A3R; Similar ligands found: 343
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 B4P 0.73494 0.907895
6 AP5 0.73494 0.907895
7 ATP 0.729412 0.907895
8 HEJ 0.729412 0.907895
9 5FA 0.72093 0.907895
10 AR6 0.72093 0.907895
11 AQP 0.72093 0.907895
12 APR 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 AD9 0.693182 0.884615
18 AGS 0.693182 0.8625
19 ACP 0.689655 0.909091
20 HQG 0.666667 0.896104
21 AMP 0.662651 0.881579
22 A 0.662651 0.881579
23 A22 0.659574 0.896104
24 ACQ 0.659341 0.909091
25 ANP 0.659341 0.884615
26 ADX 0.659091 0.821429
27 CA0 0.659091 0.884615
28 50T 0.651685 0.871795
29 KG4 0.651685 0.884615
30 ATF 0.645161 0.873418
31 PRX 0.644444 0.860759
32 45A 0.639535 0.858974
33 ABM 0.639535 0.858974
34 JNT 0.639175 0.96
35 6YZ 0.638298 0.909091
36 3OD 0.636364 0.884615
37 AMP MG 0.635294 0.868421
38 9X8 0.632653 0.8625
39 OAD 0.632653 0.884615
40 ADQ 0.628866 0.909091
41 AP2 0.625 0.922078
42 A12 0.625 0.922078
43 8LE 0.617021 0.839506
44 5AL 0.617021 0.871795
45 SRA 0.616279 0.8375
46 25L 0.613861 0.896104
47 ADP MG 0.611111 0.881579
48 ADP BEF 0.611111 0.881579
49 PR8 0.61 0.936709
50 APC 0.608696 0.922078
51 TAT 0.606383 0.873418
52 T99 0.606383 0.873418
53 AU1 0.604396 0.884615
54 8LH 0.604167 0.873418
55 SRP 0.604167 0.922078
56 BIS 0.60396 0.851852
57 APC MG 0.602151 0.883117
58 8QN 0.602041 0.871795
59 KMQ 0.601942 0.873418
60 4AD 0.59596 0.910256
61 QA7 0.591837 0.839506
62 8LQ 0.591837 0.873418
63 00A 0.59 0.829268
64 TXD 0.587156 0.898734
65 OOB 0.585859 0.871795
66 25A 0.585859 0.883117
67 OZV 0.585859 0.907895
68 5SV 0.585859 0.841463
69 A4P 0.585586 0.837209
70 ADV 0.585106 0.922078
71 ADP PO3 0.585106 0.881579
72 RBY 0.585106 0.922078
73 ATP MG 0.585106 0.881579
74 G3A 0.584906 0.841463
75 3UK 0.584158 0.860759
76 TXE 0.581818 0.898734
77 AMO 0.58 0.922078
78 PAJ 0.58 0.853659
79 AFH 0.579439 0.876543
80 G5P 0.579439 0.841463
81 BEF ADP 0.578947 0.858974
82 WAQ 0.578431 0.898734
83 B5V 0.578431 0.85
84 48N 0.577982 0.864198
85 139 0.575221 0.9125
86 AHX 0.574257 0.911392
87 DLL 0.574257 0.871795
88 DQV 0.574074 0.896104
89 GTA 0.574074 0.811765
90 TXA 0.572816 0.873418
91 1ZZ 0.572816 0.833333
92 UP5 0.572727 0.8625
93 NAX 0.572727 0.865854
94 NAI 0.572727 0.851852
95 DND 0.572727 0.873418
96 6V0 0.572727 0.864198
97 OMR 0.567568 0.845238
98 V2G 0.56701 0.911392
99 LAD 0.563107 0.924051
100 AP0 0.5625 0.841463
101 T5A 0.561404 0.879518
102 VO4 ADP 0.561224 0.860759
103 ALF ADP 0.561224 0.817073
104 ANP MG 0.561224 0.871795
105 MAP 0.56 0.8625
106 SON 0.55914 0.897436
107 ME8 0.557692 0.833333
108 PTJ 0.557692 0.819277
109 NB8 0.557692 0.8875
110 FYA 0.557692 0.921053
111 GAP 0.556701 0.884615
112 B5Y 0.556604 0.839506
113 CNA 0.556522 0.897436
114 ITT 0.553191 0.857143
115 LMS 0.550562 0.77907
116 4UU 0.550459 0.839506
117 4TC 0.548673 0.864198
118 L3W 0.548673 0.873418
119 ADJ 0.547826 0.890244
120 9SN 0.54717 0.819277
121 4UV 0.546296 0.839506
122 DAL AMP 0.544554 0.848101
123 B5M 0.542056 0.839506
124 FA5 0.542056 0.897436
125 LAQ 0.540541 0.833333
126 9ZD 0.539216 0.829268
127 9ZA 0.539216 0.829268
128 XAH 0.537037 0.901235
129 7D4 0.536842 0.871795
130 A2R 0.534653 0.896104
131 5AS 0.531915 0.795455
132 4UW 0.530973 0.809524
133 BT5 0.529412 0.847059
134 2A5 0.525773 0.909091
135 F2R 0.525424 0.879518
136 ADP BMA 0.52381 0.884615
137 GA7 0.522523 0.897436
138 AOC 0.521739 0.769231
139 UPA 0.521739 0.875
140 COD 0.521008 0.892857
141 BTX 0.521008 0.857143
142 ATR 0.520408 0.881579
143 PAP 0.520408 0.894737
144 ADN 0.518072 0.813333
145 XYA 0.518072 0.813333
146 RAB 0.518072 0.813333
147 HFD 0.515152 0.8625
148 JSQ 0.515152 0.8625
149 TYM 0.513043 0.897436
150 80F 0.512397 0.835294
151 7D3 0.510638 0.871795
152 3AT 0.51 0.907895
153 NA7 0.509434 0.947368
154 MYR AMP 0.509259 0.811765
155 YLP 0.508772 0.902439
156 NAD 0.508333 0.871795
157 5N5 0.505882 0.813333
158 H1Q 0.5 0.846154
159 A4D 0.5 0.789474
160 IOT 0.5 0.891566
161 YLY 0.5 0.891566
162 ATP A A A 0.5 0.87013
163 EP4 0.5 0.728395
164 ATP A 0.5 0.87013
165 JB6 0.5 0.875
166 A3D 0.5 0.860759
167 5CD 0.5 0.753247
168 8X1 0.5 0.788889
169 YLC 0.495726 0.901235
170 YLB 0.495726 0.902439
171 AR6 AR6 0.495575 0.858974
172 AVV 0.495238 0.911392
173 DTP 0.49505 0.921053
174 TAD 0.491228 0.876543
175 P5A 0.490741 0.820225
176 A3P 0.489583 0.881579
177 MTA 0.488889 0.725
178 AF3 ADP 3PG 0.487179 0.809524
179 TSB 0.485714 0.772727
180 G5A 0.485149 0.816092
181 CUU 0.484848 0.907895
182 D4F 0.484127 0.811765
183 4TA 0.483607 0.845238
184 7D5 0.483516 0.846154
185 YLA 0.483333 0.902439
186 LPA AMP 0.482759 0.811765
187 7MD 0.482456 0.925
188 ARG AMP 0.482456 0.845238
189 EAD 0.48062 0.843373
190 DZD 0.479675 0.924051
191 AYB 0.479339 0.891566
192 3DH 0.478261 0.725
193 AMP DBH 0.477876 0.8375
194 M2T 0.477778 0.690476
195 DTA 0.477778 0.759494
196 VMS 0.47619 0.744444
197 54H 0.47619 0.744444
198 PPS 0.475728 0.8
199 6AD 0.475728 0.831325
200 A2P 0.474227 0.868421
201 AHZ 0.474138 0.770115
202 3AM 0.473118 0.868421
203 NAE 0.472441 0.839506
204 A5A 0.471154 0.761364
205 6FA 0.470588 0.857143
206 NAD TDB 0.470588 0.858974
207 NAD IBO 0.470588 0.858974
208 DAT 0.47 0.921053
209 NAQ 0.46875 0.819277
210 SSA 0.466667 0.816092
211 P1H 0.466165 0.823529
212 V3L 0.466019 0.883117
213 N0B 0.465116 0.902439
214 ZID 0.465116 0.860759
215 NJP 0.463415 0.8625
216 FDA 0.463235 0.827586
217 6RE 0.463158 0.777778
218 NSS 0.462963 0.795455
219 DSZ 0.462963 0.795455
220 52H 0.462264 0.736264
221 NO7 0.462264 0.897436
222 ALF ADP 3PG 0.462185 0.809524
223 0WD 0.459677 0.841463
224 FB0 0.459259 0.862069
225 ARU 0.458716 0.809524
226 NVA LMS 0.458716 0.75
227 7MC 0.458333 0.902439
228 53H 0.457944 0.736264
229 5CA 0.457944 0.816092
230 AV2 0.457143 0.835443
231 O02 0.456311 0.8875
232 5X8 0.455446 0.759494
233 TXP 0.455285 0.8875
234 LEU LMS 0.454545 0.728261
235 38V 0.453846 0.855422
236 J7C 0.453608 0.7875
237 A3N 0.453608 0.782051
238 IMO 0.453608 0.844156
239 FAS 0.453237 0.86747
240 SFD 0.453237 0.75
241 FAD 0.453237 0.86747
242 M24 0.453125 0.8
243 ZAS 0.452632 0.7625
244 DDS 0.451923 0.87013
245 ODP 0.451613 0.831325
246 Z5A 0.450382 0.795455
247 LSS 0.449541 0.758242
248 S4M 0.44898 0.744186
249 6MZ 0.44898 0.846154
250 NAJ PZO 0.448819 0.797619
251 NDC 0.448529 0.864198
252 7C5 0.448276 0.746988
253 AMP NAD 0.448 0.848101
254 FAY 0.447552 0.878049
255 NDP 0.447154 0.841463
256 NPW 0.447154 0.855422
257 2AM 0.446809 0.881579
258 9K8 0.446429 0.677083
259 NAJ PYZ 0.446154 0.761364
260 NDE 0.444444 0.85
261 RFL 0.444444 0.837209
262 MAO 0.444444 0.797619
263 NZQ 0.443548 0.853659
264 D5M 0.443299 0.894737
265 DA 0.443299 0.894737
266 DSH 0.443299 0.810127
267 PUA 0.44186 0.876543
268 FNK 0.440559 0.820225
269 GSU 0.4375 0.775281
270 KAA 0.4375 0.808989
271 7DT 0.436893 0.894737
272 XNP 0.436508 0.821429
273 RGT 0.434783 0.873418
274 GJV 0.434343 0.768293
275 AAT 0.433962 0.790123
276 NWW 0.433333 0.710526
277 OVE 0.43299 0.848101
278 YSA 0.431034 0.775281
279 62F 0.430556 0.901235
280 SAI 0.428571 0.753086
281 6C6 0.428571 0.897436
282 FA9 0.427632 0.879518
283 SFG 0.427184 0.769231
284 5AD 0.425287 0.697368
285 9JJ 0.422819 0.811765
286 8PZ 0.422414 0.795455
287 K3K 0.422414 0.775
288 Y3J 0.422222 0.679487
289 FAJ 0.422078 0.869048
290 7DD 0.421569 0.894737
291 A7D 0.421569 0.794872
292 KOY 0.421488 0.753086
293 EEM 0.420561 0.709302
294 SA8 0.419048 0.746988
295 A5D 0.419048 0.759494
296 LQJ 0.418803 0.883117
297 B1U 0.418803 0.697917
298 GGZ 0.418182 0.776471
299 128 0.418033 0.714286
300 MHZ 0.417476 0.776471
301 PGS 0.417476 0.807229
302 P5F 0.417219 0.818182
303 PO4 PO4 A A A A PO4 0.415929 0.844156
304 71V 0.415842 0.829268
305 K3E 0.415254 0.7875
306 SAH 0.415094 0.7625
307 GP3 0.415094 0.841463
308 WSA 0.414634 0.784091
309 QXP 0.414414 0.761364
310 NEC 0.414141 0.74359
311 A3G 0.414141 0.842105
312 GTP 0.412844 0.839506
313 SMM 0.412844 0.704545
314 J4G 0.412281 0.886076
315 ETB 0.412214 0.848837
316 DCA 0.412214 0.882353
317 F2N 0.411765 0.829545
318 6IA 0.411215 0.853659
319 SAM 0.411215 0.709302
320 G1R 0.409091 0.829268
321 APU 0.408 0.839506
322 DG1 0.407407 0.841463
323 1DG 0.407407 0.841463
324 0T1 0.406015 0.882353
325 COA 0.406015 0.882353
326 4YB 0.404959 0.758242
327 7D7 0.404494 0.74026
328 101 0.40404 0.894737
329 2SA 0.40367 0.897436
330 QXG 0.403509 0.752809
331 V1N 0.403361 0.858974
332 649 0.403226 0.78022
333 NHD 0.403101 0.848101
334 3AD 0.402174 0.8
335 GEK 0.401786 0.756098
336 6K6 0.401786 0.894737
337 V47 0.4 0.734177
338 A3T 0.4 0.792208
339 R2V 0.4 0.761364
340 G2R 0.4 0.876543
341 S7M 0.4 0.709302
342 NAP 0.4 0.860759
343 N5O 0.4 0.805195
Similar Ligands (3D)
Ligand no: 1; Ligand: A3R; Similar ligands found: 2
No: Ligand Similarity coefficient
1 R7I 0.9300
2 R5I 0.9018
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6G28; Ligand: AR6; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6g28.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2WOE AR6 40.8027
2 2WOE AR6 40.8027
3 2WOE AR6 40.8027
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