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Receptor
PDB id Resolution Class Description Source Keywords
6HH5 1.95 Å EC: 3.-.-.- ADP-RIBOSYLSERINE HYDROLASE ARH3 OF LATIMERIA CHALUMNAE IN C WITH ADP-HPM LATIMERIA CHALUMNAE ADP-RIBOSYLATION ADP-RIBOSE ADPRHL2 ADP-RIBOSYLHYDROLASE HYDROLASE 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
A3R A:402;
B:402;
Valid;
Valid;
none;
none;
submit data
526.332 C15 H24 N6 O11 P2 c1nc(...
GOL A:403;
B:403;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6G1P 1.55 Å EC: 3.-.-.- APO FORM OF ADP-RIBOSYLSERINE HYDROLASE ARH3 OF LATIMERIA CH LATIMERIA CHALUMNAE ADP-RIBOSYLATION ADP-RIBOSE ADPRHL2 ADP-RIBOSYLHYDROLASE HYDROLASE
Ref.: (ADP-RIBOSYL)HYDROLASES: STRUCTURAL BASIS FOR DIFFE SUBSTRATE RECOGNITION AND INHIBITION. CELL CHEM BIOL V. 25 1533 2018
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 6HH4 - F2R C21 H35 N9 O15 P2 [H]/N=C(NC....
2 6HGZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
3 6G1Q - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6HH5 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
5 6HH3 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
6 6HOZ - R5I C15 H22 N4 O15 P2 c1nc2c(n1[....
7 6G1P - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5ZQY - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6HH4 - F2R C21 H35 N9 O15 P2 [H]/N=C(NC....
3 6HGZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6G1Q - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 6HH5 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 6HH3 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
7 6HOZ - R5I C15 H22 N4 O15 P2 c1nc2c(n1[....
8 6G1P - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5ZQY - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
2 6HH4 - F2R C21 H35 N9 O15 P2 [H]/N=C(NC....
3 6HGZ - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
4 6G1Q - AR6 C15 H23 N5 O14 P2 c1nc(c2c(n....
5 6HH5 - A3R C15 H24 N6 O11 P2 c1nc(c2c(n....
6 6HH3 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
7 6HOZ - R5I C15 H22 N4 O15 P2 c1nc2c(n1[....
8 6G1P - CIT C6 H8 O7 C(C(=O)O)C....
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 : 6G1P; Ligand: CIT; Similar sites found with APoc: 79
This union binding pocket(no: 1) in the query (biounit: 6g1p.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5AHS SIN 1.14286
2 5MB4 NDG 1.42857
3 4CSD MFU 1.47059
4 5OSW DIU 1.71429
5 3A1I UNU 1.71429
6 2VVT DGL 1.72414
7 3KP6 SAL 1.98676
8 4XAR 40F 2
9 3PLN U5P 2
10 2C7G FAD 2
11 2C7G ODP 2
12 5Y77 KYN 2
13 3LL5 IP8 2.00803
14 4WAS COO 2.28571
15 6F5W KG1 2.28571
16 4WAS NAP 2.28571
17 5NTH BB2 2.28571
18 3MAN BMA BMA MAN 2.31788
19 4FBL SPD 2.4911
20 2BZ1 TAU 2.55102
21 1K4M CIT 2.8169
22 1VR0 3SL 2.83401
23 2Z49 AMG 2.85714
24 2B56 U5P 2.85714
25 1USI PHE 2.89017
26 4LPS GDP 2.89256
27 1ON3 DXX 3.14286
28 3L4N GSH 3.14961
29 1OS7 TAU 3.18021
30 2IOY RIP 3.18021
31 4RW3 DKA 3.31126
32 5TXR PLP 3.42857
33 1H70 CIR 3.52941
34 2GZM DGL 3.74532
35 1HSL HIS 3.78151
36 2ZWI C5P 4
37 2E4U GLU 4
38 5ME4 HP4 4.0146
39 6BYF CIT 4.11765
40 1RPJ ALL 4.16667
41 2HXW FLC 4.21941
42 3WGT FAD 4.32277
43 2DWU DGL 4.34783
44 2GN3 MAN 4.36508
45 2GN3 MMA 4.36508
46 5EQ8 HSO 4.69314
47 4OR7 25U 4.84848
48 5I60 67W 4.85714
49 2HJ4 PNZ 4.85714
50 2WPB ZZI 4.93421
51 1RJW ETF 5.01475
52 5C9P FUC 5.14286
53 3KH5 ADP 5.35714
54 5HWK BEZ 5.41667
55 3QDK QDK 5.42857
56 1GJW GLC 5.42857
57 1DRJ RIP 5.53506
58 1LT3 GAL BGC 5.82524
59 1LTT GAL BGC 5.82524
60 2JFQ DGL 5.94406
61 1WUU GLA 6
62 3UG4 AHR 6.15079
63 3A2Q ACA ACA 6.28571
64 6HKE LMR 6.28931
65 3L6C MLI 6.48968
66 4URF 1PS 7.25806
67 1ZUW DGL 7.35294
68 4P87 4NP 7.71429
69 1PFK ADP 7.8125
70 5YKT PMP 8.57143
71 1E4E PHY 9.32945
72 2JK0 ASP 9.84615
73 1XXA ARG 10.2564
74 5XSJ XYP 12.1622
75 3K1X DBX 13.0769
76 1OYF MHN 16.5289
77 4G2R H1L 16.5714
78 6G28 AR6 36.5714
79 2WOE AR6 43.4783
Pocket No.: 2; Query (leader) PDB : 6G1P; Ligand: CIT; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 6g1p.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3V2Q PLM None
2 2A9G ARG 1.42857
3 4TQK NAG 2
4 4XAQ 40F 2
5 1T3D CYS 2.07612
6 4GNC ASO 2.34114
7 5FCF GLY GLY GLY 2.57143
8 3BOF HCS 2.57143
9 2Z48 NGA 2.85714
10 3NV6 CAM 3.42857
11 3OBT SLB 3.71429
12 5Z0A NAG 3.71429
13 2WZF BGC 4
14 2GNK ATP 4.46429
15 4O48 ASP 4.81928
16 4DE3 DN8 4.94297
17 6F90 MVL 5.14286
18 4RYV ZEA 5.16129
19 1FWV SGA MAG FUC 5.97015
20 2CI5 HCS 6.33803
21 2PYU IMP 6.39269
22 5LQ8 GB 6.73759
23 4LHD GLY 10.8571
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