Receptor
PDB id Resolution Class Description Source Keywords
6HH4 1.66 Å EC: 3.-.-.- ADP-RIBOSYLSERINE HYDROLASE ARH3 OF LATIMERIA CHALUMNAE IN C WITH ADP-RIBOSYL-L-ARGININE LATIMERIA CHALUMNAE ADP-RIBOSYLATION ADP-RIBOSE ADPRHL2 ADP-RIBOSYLHYDROLASE HYDROLASE ARG-ADPR ARGENINE-ADPR ADP-RIBOSYL-L-ARGININE
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
ACT B:404;
A:406;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MG A:402;
A:401;
B:401;
B:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
F2R B:403;
A:403;
Valid;
Valid;
none;
none;
submit data
715.501 C21 H35 N9 O15 P2 [H]/N...
GOL A:405;
A:404;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
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 283 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 235 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 193 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: F2R; Similar ligands found: 310
No: Ligand ECFP6 Tc MDL keys Tc
1 F2R 1 1
2 A2D 0.613861 0.841463
3 YLP 0.590164 0.883721
4 YLC 0.58871 0.904762
5 BA3 0.586538 0.841463
6 OAD 0.582609 0.865854
7 ADP 0.580952 0.864198
8 B4P 0.580952 0.841463
9 AP5 0.580952 0.841463
10 HQG 0.580357 0.876543
11 IOT 0.579365 0.963855
12 LAD 0.577586 0.926829
13 YLB 0.576 0.883721
14 AN2 0.575472 0.853659
15 APR 0.574074 0.864198
16 AR6 0.574074 0.864198
17 3OD 0.57265 0.865854
18 AYB 0.570312 0.873563
19 CA0 0.570093 0.865854
20 M33 0.570093 0.831325
21 ADX 0.570093 0.766667
22 9X8 0.568965 0.823529
23 5AL 0.567568 0.853659
24 ATP 0.564815 0.864198
25 KG4 0.564815 0.865854
26 HEJ 0.564815 0.864198
27 YLA 0.5625 0.883721
28 AT4 0.560748 0.833333
29 5FA 0.559633 0.864198
30 AQP 0.559633 0.864198
31 TXA 0.559322 0.855422
32 SRP 0.557522 0.901235
33 OMR 0.555556 0.829545
34 AD9 0.554545 0.843373
35 AGS 0.554545 0.823529
36 SAP 0.554545 0.823529
37 XAH 0.553719 0.882353
38 ARG AMP 0.552846 0.963415
39 AMO 0.551724 0.901235
40 A1R 0.551724 0.879518
41 ACP 0.550459 0.865854
42 A22 0.547826 0.853659
43 8LQ 0.547826 0.855422
44 AHX 0.547009 0.869048
45 ME8 0.546219 0.83908
46 ANP 0.544643 0.843373
47 8LH 0.54386 0.855422
48 8QN 0.543103 0.853659
49 8LE 0.539823 0.823529
50 48N 0.539683 0.891566
51 WAQ 0.537815 0.879518
52 50T 0.536364 0.831325
53 DND 0.535433 0.855422
54 NXX 0.535433 0.855422
55 NB8 0.533333 0.869048
56 PRX 0.531532 0.8
57 ACQ 0.530973 0.865854
58 YLY 0.529412 0.873563
59 N0B 0.528986 0.883721
60 A3R 0.525424 0.879518
61 4AD 0.525424 0.890244
62 PAJ 0.525424 0.837209
63 AMP 0.52381 0.839506
64 A 0.52381 0.839506
65 ABM 0.523364 0.797619
66 45A 0.523364 0.797619
67 ATF 0.521739 0.833333
68 DAL AMP 0.521368 0.831325
69 00A 0.521008 0.813953
70 DLL 0.521008 0.853659
71 1ZZ 0.520661 0.818182
72 PTJ 0.520661 0.825581
73 BIS 0.520661 0.857143
74 80F 0.518519 0.820225
75 6YZ 0.517241 0.865854
76 9ZD 0.516949 0.835294
77 9ZA 0.516949 0.835294
78 COD 0.514925 0.853933
79 APC MG 0.513274 0.797619
80 ADQ 0.512605 0.865854
81 NAX 0.511628 0.848837
82 TXD 0.511628 0.835294
83 CNA 0.511278 0.855422
84 FA5 0.508065 0.878049
85 YAP 0.508065 0.86747
86 TXE 0.507692 0.835294
87 ADP MG 0.504505 0.817073
88 GAP 0.504348 0.865854
89 5SV 0.504202 0.784091
90 OOB 0.504202 0.853659
91 DQV 0.5 0.853659
92 AP2 0.5 0.855422
93 NAI 0.5 0.813953
94 AU1 0.5 0.843373
95 A12 0.5 0.855422
96 9SN 0.5 0.804598
97 G3A 0.496063 0.891566
98 FYA 0.495935 0.831325
99 ADJ 0.492537 0.829545
100 AP0 0.492424 0.784091
101 G5P 0.492188 0.891566
102 AFH 0.492188 0.837209
103 25L 0.491935 0.853659
104 3UK 0.491803 0.843373
105 OZV 0.491667 0.841463
106 T99 0.491379 0.833333
107 TAT 0.491379 0.833333
108 APC 0.491228 0.855422
109 SON 0.491071 0.878049
110 SRA 0.490741 0.8
111 6V0 0.48855 0.825581
112 GTA 0.488372 0.860465
113 PR8 0.487805 0.915663
114 B5V 0.487805 0.833333
115 ADP PO3 0.486957 0.817073
116 ATP MG 0.486957 0.817073
117 A3D 0.485507 0.821429
118 LAQ 0.484615 0.818182
119 B5Y 0.484127 0.823529
120 B5M 0.484127 0.823529
121 NAD 0.481752 0.831325
122 7MD 0.48062 0.927711
123 MYR AMP 0.48 0.797753
124 25A 0.479339 0.841463
125 4UV 0.476562 0.823529
126 KAA 0.475806 0.795699
127 RBY 0.474138 0.855422
128 ADV 0.474138 0.855422
129 SA8 0.474138 0.735632
130 TYM 0.473684 0.878049
131 MAP 0.471074 0.823529
132 TSB 0.471074 0.741935
133 ALF ADP 0.470588 0.761364
134 A5A 0.470588 0.731183
135 ADP ALF 0.470588 0.761364
136 SFG 0.469565 0.756098
137 4UU 0.469231 0.823529
138 NAQ 0.468531 0.784091
139 S7M 0.466667 0.7
140 SSA 0.466667 0.782609
141 A4P 0.466667 0.885057
142 VO4 ADP 0.466667 0.809524
143 ADP VO4 0.466667 0.809524
144 4UW 0.466165 0.795455
145 GJV 0.464286 0.841463
146 J4G 0.464 0.91358
147 GSU 0.464 0.782609
148 LSS 0.463415 0.729167
149 DSZ 0.463415 0.782609
150 0UM 0.463415 0.767442
151 54H 0.46281 0.715789
152 VMS 0.46281 0.715789
153 EEM 0.462185 0.7
154 AHZ 0.462121 0.777778
155 NAE 0.461538 0.802326
156 FB0 0.46 0.846154
157 NVA LMS 0.459677 0.739583
158 53H 0.459016 0.708333
159 5CA 0.459016 0.782609
160 EAD 0.458904 0.806818
161 GA7 0.458015 0.833333
162 SAH 0.457627 0.75
163 SAI 0.457627 0.741176
164 BT5 0.457143 0.852273
165 5X8 0.456897 0.746988
166 5AS 0.45614 0.726316
167 K15 0.456 0.730337
168 UP5 0.455224 0.823529
169 TAD 0.454545 0.816092
170 LMS 0.454545 0.728261
171 AMP DBH 0.453846 0.8
172 TYR AMP 0.453846 0.845238
173 2A5 0.452991 0.865854
174 52H 0.45082 0.708333
175 A2R 0.45082 0.876543
176 6AD 0.45 0.795455
177 T5A 0.449275 0.8
178 139 0.449275 0.827586
179 ATR 0.449153 0.839506
180 PAP 0.449153 0.851852
181 7MC 0.448529 0.905882
182 62X 0.448 0.714286
183 LPA AMP 0.447761 0.797753
184 P1H 0.446667 0.808989
185 G5A 0.445378 0.782609
186 ZID 0.445205 0.821429
187 LEU LMS 0.444444 0.721649
188 ADP BMA 0.444444 0.843373
189 NMX 0.443709 0.821053
190 J7C 0.442478 0.839506
191 AF3 ADP 3PG 0.441176 0.795455
192 NSS 0.44 0.763441
193 CMX 0.439189 0.886364
194 7D3 0.438596 0.809524
195 PPS 0.438017 0.766667
196 4TC 0.437956 0.825581
197 6RE 0.4375 0.829268
198 NDE 0.437086 0.833333
199 MCD 0.437086 0.866667
200 FCX 0.436242 0.857143
201 7D4 0.435897 0.809524
202 YSA 0.435115 0.744681
203 JSQ 0.433333 0.823529
204 HFD 0.433333 0.823529
205 NA7 0.433071 0.855422
206 KH3 0.432836 0.741573
207 AMX 0.432432 0.875
208 AVV 0.432 0.804598
209 SMM 0.430894 0.695652
210 SAM 0.429752 0.7
211 A A 0.429688 0.819277
212 AMP NAD 0.429577 0.831325
213 BTX 0.429577 0.840909
214 SCO 0.42953 0.886364
215 CA6 0.427632 0.77
216 DCA 0.427586 0.844444
217 ETB 0.427586 0.853933
218 ATP A 0.427481 0.807229
219 ATP A A A 0.427481 0.807229
220 SFD 0.426752 0.74
221 FAM 0.426667 0.846154
222 JB6 0.426357 0.813953
223 ARU 0.425197 0.775281
224 M24 0.424658 0.786517
225 8X1 0.424 0.776596
226 HAX 0.423841 0.846154
227 ITT 0.423729 0.817073
228 6FA 0.423077 0.840909
229 NJP 0.422535 0.845238
230 SCD 0.422078 0.886364
231 CAJ 0.422078 0.866667
232 COA 0.421769 0.865169
233 0T1 0.421769 0.865169
234 AOC 0.421053 0.714286
235 NAJ PZO 0.42069 0.764045
236 WSA 0.42029 0.752688
237 H1Q 0.420168 0.785714
238 0WD 0.41958 0.825581
239 KGJ 0.419355 0.831579
240 HZ2 0.419118 0.8
241 P5A 0.418605 0.787234
242 NPW 0.41844 0.860465
243 UPA 0.417266 0.835294
244 F0P 0.417266 0.776471
245 DZD 0.416667 0.837209
246 8PZ 0.416667 0.763441
247 FNK 0.416149 0.787234
248 OZP 0.416058 0.776471
249 NO7 0.416 0.855422
250 TXP 0.415493 0.847059
251 9K8 0.415385 0.67
252 A3S 0.415254 0.790123
253 AR6 AR6 0.414815 0.819277
254 B1U 0.413534 0.69
255 CAO 0.413333 0.836957
256 30N 0.413333 0.793814
257 COS 0.413333 0.846154
258 HY8 0.413043 0.8
259 NDC 0.412903 0.825581
260 EP4 0.412844 0.678161
261 ODP 0.412587 0.858824
262 KB1 0.412214 0.727273
263 FYN 0.411765 0.865169
264 CA8 0.411392 0.77
265 KGA 0.411392 0.842105
266 5CD 0.411215 0.698795
267 3DH 0.410714 0.674419
268 A3P 0.410256 0.839506
269 N9V 0.409938 0.836957
270 9JJ 0.409639 0.777778
271 ADN 0.409524 0.753086
272 RAB 0.409524 0.753086
273 XYA 0.409524 0.753086
274 NAJ PYZ 0.409396 0.731183
275 KGP 0.409091 0.77
276 OXK 0.409091 0.866667
277 YZS 0.409091 0.77
278 FAD 0.408805 0.850575
279 FAS 0.408805 0.850575
280 NDP 0.408451 0.825581
281 A3T 0.408333 0.756098
282 ACO 0.407895 0.836957
283 FDA 0.407643 0.793478
284 MCA 0.407643 0.857143
285 6IA 0.406504 0.837209
286 CMC 0.406452 0.866667
287 1VU 0.406452 0.836957
288 MTA 0.405405 0.674419
289 YXR 0.405063 0.77
290 2CP 0.405063 0.857143
291 YXS 0.405063 0.77
292 FAY 0.404908 0.860465
293 P5F 0.404762 0.844444
294 J7V 0.403974 0.793478
295 2MC 0.403846 0.810526
296 3KK 0.402597 0.846154
297 KFV 0.402516 0.814433
298 3CP 0.402516 0.866667
299 5N5 0.401869 0.753086
300 7D5 0.401786 0.785714
301 GGZ 0.401575 0.725275
302 4YB 0.40146 0.765957
303 NA0 0.401316 0.833333
304 7L1 0.401316 0.836957
305 MLC 0.401274 0.866667
306 A1S 0.401274 0.846154
307 COK 0.4 0.846154
308 SOP 0.4 0.846154
309 2SA 0.4 0.901235
310 AV2 0.4 0.797619
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6g1p.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6G1P; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6g1p.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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