-->
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 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: F2R; Similar ligands found: 283
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 B4P 0.580952 0.841463
8 ADP 0.580952 0.864198
9 AP5 0.580952 0.841463
10 IOT 0.579365 0.963855
11 LAD 0.577586 0.926829
12 YLB 0.576 0.883721
13 AN2 0.575472 0.853659
14 APR 0.574074 0.864198
15 AR6 0.574074 0.864198
16 3OD 0.57265 0.865854
17 AYB 0.570312 0.873563
18 ADX 0.570093 0.766667
19 M33 0.570093 0.831325
20 CA0 0.570093 0.865854
21 9X8 0.568965 0.823529
22 5AL 0.567568 0.853659
23 ATP 0.564815 0.864198
24 HEJ 0.564815 0.864198
25 YLA 0.5625 0.883721
26 AT4 0.560748 0.833333
27 AQP 0.559633 0.864198
28 5FA 0.559633 0.864198
29 TXA 0.559322 0.855422
30 SRP 0.557522 0.901235
31 OMR 0.555556 0.829545
32 AD9 0.554545 0.843373
33 AGS 0.554545 0.823529
34 SAP 0.554545 0.823529
35 XAH 0.553719 0.882353
36 ARG AMP 0.552846 0.963415
37 A1R 0.551724 0.879518
38 AMO 0.551724 0.901235
39 ACP 0.550459 0.865854
40 A22 0.547826 0.853659
41 AHX 0.547009 0.869048
42 ME8 0.546219 0.83908
43 ANP 0.544643 0.843373
44 8QN 0.543103 0.853659
45 48N 0.539683 0.891566
46 WAQ 0.537815 0.879518
47 50T 0.536364 0.831325
48 NXX 0.535433 0.855422
49 DND 0.535433 0.855422
50 NB8 0.533333 0.869048
51 PRX 0.531532 0.8
52 ACQ 0.530973 0.865854
53 YLY 0.529412 0.873563
54 N0B 0.528986 0.883721
55 4AD 0.525424 0.890244
56 A3R 0.525424 0.879518
57 PAJ 0.525424 0.837209
58 A 0.52381 0.839506
59 AMP 0.52381 0.839506
60 ABM 0.523364 0.797619
61 ATF 0.521739 0.833333
62 DAL AMP 0.521368 0.831325
63 00A 0.521008 0.813953
64 DLL 0.521008 0.853659
65 BIS 0.520661 0.857143
66 PTJ 0.520661 0.825581
67 1ZZ 0.520661 0.818182
68 80F 0.518519 0.820225
69 6YZ 0.517241 0.865854
70 9ZD 0.516949 0.835294
71 9ZA 0.516949 0.835294
72 COD 0.514925 0.853933
73 ADQ 0.512605 0.865854
74 TXD 0.511628 0.835294
75 NAX 0.511628 0.848837
76 CNA 0.511278 0.855422
77 YAP 0.508065 0.86747
78 FA5 0.508065 0.878049
79 TXE 0.507692 0.835294
80 GAP 0.504348 0.865854
81 5SV 0.504202 0.784091
82 OOB 0.504202 0.853659
83 NAI 0.5 0.813953
84 DQV 0.5 0.853659
85 AP2 0.5 0.855422
86 9SN 0.5 0.804598
87 AU1 0.5 0.843373
88 A12 0.5 0.855422
89 G3A 0.496063 0.891566
90 FYA 0.495935 0.831325
91 ADJ 0.492537 0.829545
92 AP0 0.492424 0.784091
93 G5P 0.492188 0.891566
94 AFH 0.492188 0.837209
95 25L 0.491935 0.853659
96 3UK 0.491803 0.843373
97 T99 0.491379 0.833333
98 TAT 0.491379 0.833333
99 APC 0.491228 0.855422
100 SON 0.491071 0.878049
101 SRA 0.490741 0.8
102 6V0 0.48855 0.825581
103 GTA 0.488372 0.860465
104 PR8 0.487805 0.915663
105 B5V 0.487805 0.833333
106 ADP PO3 0.486957 0.817073
107 A3D 0.485507 0.821429
108 LAQ 0.484615 0.818182
109 B5M 0.484127 0.823529
110 B5Y 0.484127 0.823529
111 NAD 0.481752 0.831325
112 7MD 0.48062 0.927711
113 MYR AMP 0.48 0.797753
114 25A 0.479339 0.841463
115 4UV 0.476562 0.823529
116 KAA 0.475806 0.795699
117 ADV 0.474138 0.855422
118 SA8 0.474138 0.735632
119 RBY 0.474138 0.855422
120 TYM 0.473684 0.878049
121 MAP 0.471074 0.823529
122 TSB 0.471074 0.741935
123 ADP ALF 0.470588 0.761364
124 A5A 0.470588 0.731183
125 ALF ADP 0.470588 0.761364
126 SFG 0.469565 0.756098
127 4UU 0.469231 0.823529
128 NAQ 0.468531 0.784091
129 SSA 0.466667 0.782609
130 VO4 ADP 0.466667 0.809524
131 ADP VO4 0.466667 0.809524
132 A4P 0.466667 0.885057
133 S7M 0.466667 0.7
134 4UW 0.466165 0.795455
135 GJV 0.464286 0.841463
136 GSU 0.464 0.782609
137 LSS 0.463415 0.729167
138 0UM 0.463415 0.767442
139 DSZ 0.463415 0.782609
140 54H 0.46281 0.715789
141 VMS 0.46281 0.715789
142 EEM 0.462185 0.7
143 AHZ 0.462121 0.777778
144 NAE 0.461538 0.802326
145 FB0 0.46 0.846154
146 NVA LMS 0.459677 0.739583
147 5CA 0.459016 0.782609
148 53H 0.459016 0.708333
149 EAD 0.458904 0.806818
150 GA7 0.458015 0.833333
151 SAI 0.457627 0.741176
152 SAH 0.457627 0.75
153 BT5 0.457143 0.852273
154 5X8 0.456897 0.746988
155 5AS 0.45614 0.726316
156 K15 0.456 0.730337
157 UP5 0.455224 0.823529
158 LMS 0.454545 0.728261
159 TAD 0.454545 0.816092
160 AMP DBH 0.453846 0.8
161 TYR AMP 0.453846 0.845238
162 2A5 0.452991 0.865854
163 A2R 0.45082 0.876543
164 52H 0.45082 0.708333
165 6AD 0.45 0.795455
166 T5A 0.449275 0.8
167 139 0.449275 0.827586
168 ATR 0.449153 0.839506
169 PAP 0.449153 0.851852
170 7MC 0.448529 0.905882
171 62X 0.448 0.714286
172 LPA AMP 0.447761 0.797753
173 P1H 0.446667 0.808989
174 G5A 0.445378 0.782609
175 ZID 0.445205 0.821429
176 ADP BMA 0.444444 0.843373
177 LEU LMS 0.444444 0.721649
178 NMX 0.443709 0.821053
179 J7C 0.442478 0.839506
180 AF3 ADP 3PG 0.441176 0.795455
181 NSS 0.44 0.763441
182 CMX 0.439189 0.886364
183 7D3 0.438596 0.809524
184 PPS 0.438017 0.766667
185 4TC 0.437956 0.825581
186 6RE 0.4375 0.829268
187 NDE 0.437086 0.833333
188 MCD 0.437086 0.866667
189 FCX 0.436242 0.857143
190 7D4 0.435897 0.809524
191 YSA 0.435115 0.744681
192 HFD 0.433333 0.823529
193 NA7 0.433071 0.855422
194 KH3 0.432836 0.741573
195 AMX 0.432432 0.875
196 AVV 0.432 0.804598
197 SMM 0.430894 0.695652
198 SAM 0.429752 0.7
199 A A 0.429688 0.819277
200 BTX 0.429577 0.840909
201 AMP NAD 0.429577 0.831325
202 SCO 0.42953 0.886364
203 CA6 0.427632 0.77
204 DCA 0.427586 0.844444
205 ETB 0.427586 0.853933
206 ATP A A A 0.427481 0.807229
207 SFD 0.426752 0.74
208 FAM 0.426667 0.846154
209 JB6 0.426357 0.813953
210 ARU 0.425197 0.775281
211 M24 0.424658 0.786517
212 8X1 0.424 0.776596
213 HAX 0.423841 0.846154
214 ITT 0.423729 0.817073
215 6FA 0.423077 0.840909
216 NJP 0.422535 0.845238
217 SCD 0.422078 0.886364
218 CAJ 0.422078 0.866667
219 0T1 0.421769 0.865169
220 COA 0.421769 0.865169
221 AOC 0.421053 0.714286
222 NAJ PZO 0.42069 0.764045
223 WSA 0.42029 0.752688
224 0WD 0.41958 0.825581
225 P5A 0.418605 0.787234
226 NPW 0.41844 0.860465
227 UPA 0.417266 0.835294
228 F0P 0.417266 0.776471
229 8PZ 0.416667 0.763441
230 DZD 0.416667 0.837209
231 FNK 0.416149 0.787234
232 TXP 0.415493 0.847059
233 9K8 0.415385 0.67
234 A3S 0.415254 0.790123
235 AR6 AR6 0.414815 0.819277
236 COS 0.413333 0.846154
237 30N 0.413333 0.793814
238 CAO 0.413333 0.836957
239 NDC 0.412903 0.825581
240 EP4 0.412844 0.678161
241 ODP 0.412587 0.858824
242 KB1 0.412214 0.727273
243 FYN 0.411765 0.865169
244 CA8 0.411392 0.77
245 5CD 0.411215 0.698795
246 3DH 0.410714 0.674419
247 A3P 0.410256 0.839506
248 9JJ 0.409639 0.777778
249 XYA 0.409524 0.753086
250 RAB 0.409524 0.753086
251 ADN 0.409524 0.753086
252 NAJ PYZ 0.409396 0.731183
253 OXK 0.409091 0.866667
254 FAD 0.408805 0.850575
255 FAS 0.408805 0.850575
256 NDP 0.408451 0.825581
257 A3T 0.408333 0.756098
258 ACO 0.407895 0.836957
259 FDA 0.407643 0.793478
260 MCA 0.407643 0.857143
261 6IA 0.406504 0.837209
262 1VU 0.406452 0.836957
263 CMC 0.406452 0.866667
264 MTA 0.405405 0.674419
265 2CP 0.405063 0.857143
266 FAY 0.404908 0.860465
267 P5F 0.404762 0.844444
268 J7V 0.403974 0.793478
269 2MC 0.403846 0.810526
270 3KK 0.402597 0.846154
271 3CP 0.402516 0.866667
272 5N5 0.401869 0.753086
273 7D5 0.401786 0.785714
274 GGZ 0.401575 0.725275
275 4YB 0.40146 0.765957
276 7L1 0.401316 0.836957
277 NA0 0.401316 0.833333
278 MLC 0.401274 0.866667
279 A1S 0.401274 0.846154
280 2SA 0.4 0.901235
281 AV2 0.4 0.797619
282 SOP 0.4 0.846154
283 COK 0.4 0.846154
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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