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 312 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 261 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 214 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 (2D)
Ligand no: 1; Ligand: F2R; Similar ligands found: 323
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 AP5 0.580952 0.841463
8 ADP 0.580952 0.864198
9 B4P 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 ADX 0.570093 0.766667
21 M33 0.570093 0.831325
22 9X8 0.568965 0.823529
23 5AL 0.567568 0.853659
24 HEJ 0.564815 0.864198
25 ATP 0.564815 0.864198
26 KG4 0.564815 0.865854
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 AGS 0.554545 0.823529
35 AD9 0.554545 0.843373
36 XAH 0.553719 0.882353
37 ARG AMP 0.552846 0.963415
38 A1R 0.551724 0.879518
39 AMO 0.551724 0.901235
40 ACP 0.550459 0.865854
41 QA7 0.547826 0.823529
42 8LQ 0.547826 0.855422
43 A22 0.547826 0.853659
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 JNT 0.533898 0.865854
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 PAJ 0.525424 0.837209
61 A3R 0.525424 0.879518
62 4AD 0.525424 0.890244
63 A 0.52381 0.839506
64 AMP 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 DLL 0.521008 0.853659
70 00A 0.521008 0.813953
71 1ZZ 0.520661 0.818182
72 BIS 0.520661 0.857143
73 PTJ 0.520661 0.825581
74 KMQ 0.520325 0.833333
75 AMP MG 0.518868 0.804878
76 80F 0.518519 0.820225
77 6YZ 0.517241 0.865854
78 9ZA 0.516949 0.835294
79 9ZD 0.516949 0.835294
80 L3W 0.515385 0.833333
81 COD 0.514925 0.853933
82 APC MG 0.513274 0.797619
83 V2G 0.513043 0.891566
84 ADQ 0.512605 0.865854
85 NAX 0.511628 0.848837
86 TXD 0.511628 0.835294
87 CNA 0.511278 0.855422
88 FA5 0.508065 0.878049
89 TXE 0.507692 0.835294
90 ADP BEF 0.504505 0.817073
91 ADP MG 0.504505 0.817073
92 GAP 0.504348 0.865854
93 5SV 0.504202 0.784091
94 OOB 0.504202 0.853659
95 AU1 0.5 0.843373
96 A12 0.5 0.855422
97 AP2 0.5 0.855422
98 9SN 0.5 0.804598
99 DQV 0.5 0.853659
100 NAI 0.5 0.813953
101 G3A 0.496063 0.891566
102 FYA 0.495935 0.831325
103 ADJ 0.492537 0.829545
104 AP0 0.492424 0.784091
105 AFH 0.492188 0.837209
106 G5P 0.492188 0.891566
107 25L 0.491935 0.853659
108 3UK 0.491803 0.843373
109 OZV 0.491667 0.841463
110 TAT 0.491379 0.833333
111 T99 0.491379 0.833333
112 APC 0.491228 0.855422
113 SON 0.491071 0.878049
114 SRA 0.490741 0.8
115 6V0 0.48855 0.825581
116 GTA 0.488372 0.860465
117 B5V 0.487805 0.833333
118 PR8 0.487805 0.915663
119 ADP PO3 0.486957 0.817073
120 ATP MG 0.486957 0.817073
121 A3D 0.485507 0.821429
122 LAQ 0.484615 0.818182
123 B5Y 0.484127 0.823529
124 B5M 0.484127 0.823529
125 ANP MG 0.483051 0.809524
126 BEF ADP 0.482759 0.797619
127 NAD 0.481752 0.831325
128 7MD 0.48062 0.927711
129 KYE 0.480315 0.845238
130 MYR AMP 0.48 0.797753
131 25A 0.479339 0.841463
132 4UV 0.476562 0.823529
133 KAA 0.475806 0.795699
134 ADV 0.474138 0.855422
135 SA8 0.474138 0.735632
136 RBY 0.474138 0.855422
137 TYM 0.473684 0.878049
138 MAP 0.471074 0.823529
139 TSB 0.471074 0.741935
140 VO4 ADP 0.470588 0.821429
141 ALF ADP 0.470588 0.761364
142 A5A 0.470588 0.731183
143 SFG 0.469565 0.756098
144 4UU 0.469231 0.823529
145 NAQ 0.468531 0.784091
146 A4P 0.466667 0.885057
147 S7M 0.466667 0.7
148 SSA 0.466667 0.782609
149 4UW 0.466165 0.795455
150 GJV 0.464286 0.841463
151 GSU 0.464 0.782609
152 J4G 0.464 0.91358
153 LSS 0.463415 0.729167
154 DSZ 0.463415 0.782609
155 0UM 0.463415 0.767442
156 VMS 0.46281 0.715789
157 54H 0.46281 0.715789
158 EEM 0.462185 0.7
159 AHZ 0.462121 0.777778
160 NAE 0.461538 0.802326
161 FB0 0.46 0.846154
162 NVA LMS 0.459677 0.739583
163 53H 0.459016 0.708333
164 5CA 0.459016 0.782609
165 EAD 0.458904 0.806818
166 GA7 0.458015 0.833333
167 SAH 0.457627 0.75
168 SAI 0.457627 0.741176
169 BT5 0.457143 0.852273
170 5X8 0.456897 0.746988
171 5AS 0.45614 0.726316
172 K15 0.456 0.730337
173 UP5 0.455224 0.823529
174 TAD 0.454545 0.816092
175 LMS 0.454545 0.728261
176 AMP DBH 0.453846 0.8
177 2A5 0.452991 0.865854
178 A2R 0.45082 0.876543
179 52H 0.45082 0.708333
180 6AD 0.45 0.795455
181 T5A 0.449275 0.8
182 139 0.449275 0.827586
183 ATR 0.449153 0.839506
184 PAP 0.449153 0.851852
185 NAD TDB 0.448529 0.819277
186 7MC 0.448529 0.905882
187 NAD IBO 0.448529 0.819277
188 62X 0.448 0.714286
189 LPA AMP 0.447761 0.797753
190 P1H 0.446667 0.808989
191 G5A 0.445378 0.782609
192 ZID 0.445205 0.821429
193 ADP BMA 0.444444 0.843373
194 LEU LMS 0.444444 0.736842
195 NMX 0.443709 0.821053
196 J7C 0.442478 0.839506
197 AF3 ADP 3PG 0.441176 0.795455
198 NSS 0.44 0.763441
199 CMX 0.439189 0.886364
200 7D3 0.438596 0.809524
201 PPS 0.438017 0.766667
202 4TC 0.437956 0.825581
203 6RE 0.4375 0.829268
204 NDE 0.437086 0.833333
205 MCD 0.437086 0.866667
206 FCX 0.436242 0.857143
207 7D4 0.435897 0.809524
208 YSA 0.435115 0.744681
209 EU9 0.433824 0.712766
210 HFD 0.433333 0.823529
211 JSQ 0.433333 0.823529
212 NA7 0.433071 0.855422
213 KH3 0.432836 0.741573
214 KXW 0.432836 0.776471
215 AMX 0.432432 0.875
216 AVV 0.432 0.804598
217 D4F 0.431507 0.83908
218 SMM 0.430894 0.695652
219 ALF ADP 3PG 0.430657 0.795455
220 SAM 0.429752 0.7
221 AMP NAD 0.429577 0.831325
222 BTX 0.429577 0.840909
223 SCO 0.42953 0.886364
224 CA6 0.427632 0.77
225 DCA 0.427586 0.844444
226 ETB 0.427586 0.853933
227 ATP A 0.427481 0.807229
228 ATP A A A 0.427481 0.807229
229 SFD 0.426752 0.74
230 FAM 0.426667 0.846154
231 JB6 0.426357 0.813953
232 ARU 0.425197 0.775281
233 M24 0.424658 0.786517
234 8X1 0.424 0.776596
235 HAX 0.423841 0.846154
236 ITT 0.423729 0.817073
237 6FA 0.423077 0.840909
238 NJP 0.422535 0.845238
239 CAJ 0.422078 0.866667
240 SCD 0.422078 0.886364
241 COA 0.421769 0.865169
242 0T1 0.421769 0.865169
243 AOC 0.421053 0.714286
244 NAJ PZO 0.42069 0.764045
245 WSA 0.42029 0.752688
246 H1Q 0.420168 0.785714
247 Q2P 0.41958 0.703297
248 0WD 0.41958 0.825581
249 KGJ 0.419355 0.831579
250 HZ2 0.419118 0.8
251 P5A 0.418605 0.787234
252 NPW 0.41844 0.860465
253 Q34 0.417266 0.703297
254 UPA 0.417266 0.835294
255 F0P 0.417266 0.776471
256 8PZ 0.416667 0.763441
257 DZD 0.416667 0.837209
258 FNK 0.416149 0.787234
259 OZP 0.416058 0.776471
260 NO7 0.416 0.855422
261 TXP 0.415493 0.847059
262 9K8 0.415385 0.67
263 A3S 0.415254 0.790123
264 AR6 AR6 0.414815 0.819277
265 B1U 0.413534 0.69
266 CAO 0.413333 0.836957
267 COS 0.413333 0.846154
268 30N 0.413333 0.793814
269 HY8 0.413043 0.8
270 NDC 0.412903 0.825581
271 EP4 0.412844 0.678161
272 ODP 0.412587 0.858824
273 KB1 0.412214 0.727273
274 FYN 0.411765 0.865169
275 CA8 0.411392 0.77
276 KGA 0.411392 0.842105
277 5CD 0.411215 0.698795
278 3DH 0.410714 0.674419
279 A3P 0.410256 0.839506
280 N9V 0.409938 0.836957
281 9JJ 0.409639 0.777778
282 RAB 0.409524 0.753086
283 XYA 0.409524 0.753086
284 ADN 0.409524 0.753086
285 NAJ PYZ 0.409396 0.731183
286 YZS 0.409091 0.77
287 KGP 0.409091 0.77
288 OXK 0.409091 0.866667
289 FAD 0.408805 0.850575
290 FAS 0.408805 0.850575
291 NDP 0.408451 0.825581
292 A3T 0.408333 0.756098
293 ACO 0.407895 0.836957
294 FDA 0.407643 0.793478
295 MCA 0.407643 0.857143
296 Q2M 0.407143 0.719101
297 6IA 0.406504 0.837209
298 1VU 0.406452 0.836957
299 CMC 0.406452 0.866667
300 MTA 0.405405 0.674419
301 2CP 0.405063 0.857143
302 YXR 0.405063 0.77
303 YXS 0.405063 0.77
304 FAY 0.404908 0.860465
305 P5F 0.404762 0.844444
306 J7V 0.403974 0.793478
307 2MC 0.403846 0.810526
308 3KK 0.402597 0.846154
309 KFV 0.402516 0.814433
310 3CP 0.402516 0.866667
311 5N5 0.401869 0.753086
312 7D5 0.401786 0.785714
313 KY2 0.401575 0.821429
314 GGZ 0.401575 0.725275
315 4YB 0.40146 0.765957
316 7L1 0.401316 0.836957
317 NA0 0.401316 0.833333
318 MLC 0.401274 0.866667
319 A1S 0.401274 0.846154
320 COK 0.4 0.846154
321 2SA 0.4 0.901235
322 AV2 0.4 0.797619
323 SOP 0.4 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: F2R; Similar ligands found: 0
No: Ligand Similarity coefficient
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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