Receptor
PDB id Resolution Class Description Source Keywords
5OYH 2.25 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE CATALYTIC CORE OF A RHODOPSIN-GUANY CYCLASE WITH CONVERTED SPECIFICITY IN COMPLEX WITH ATPALPHA CATENARIA ANGUILLULAE PL171 NUCLEOTIDE CYCLASE INHIBITOR LYASE
Ref.: RHODOPSIN-CYCLASES FOR PHOTOCONTROL OF CGMP/CAMP AN ANGSTROM STRUCTURE OF THE ADENYLYL CYCLASE DOMAIN. NAT COMMUN V. 9 2046 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL I:701;
F:701;
E:703;
C:704;
D:702;
A:704;
F:703;
C:701;
O:703;
L:701;
J:701;
K:703;
J:702;
A:703;
G:703;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
T99 I:702;
K:701;
O:701;
G:701;
D:701;
J:703;
C:702;
A:701;
H:701;
N:701;
L:702;
F:702;
B:701;
P:701;
E:701;
M:701;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
523.247 C10 H16 N5 O12 P3 S c1nc(...
CA A:702;
O:702;
M:702;
L:703;
B:702;
G:702;
J:704;
N:702;
E:702;
F:704;
D:703;
C:703;
H:702;
K:702;
I:703;
P:702;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6SIR 1.7 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE GUANYLATE CYCLASE DOMAIN OF RHGC FR CATENARIA ANGUILLULAE IN COMPLEX WITH GTP CATENARIA ANGUILLULAE PL171 GUANYLATE CYCLASE LYASE
Ref.: MOLECULAR BASIS FOR GTP RECOGNITION BY LIGHT-ACTIVA GUANYLATE CYCLASE RHGC. FEBS J. V. 287 2797 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5OYH - T99 C10 H16 N5 O12 P3 S c1nc(c2c(n....
2 6SIR - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5OYH - T99 C10 H16 N5 O12 P3 S c1nc(c2c(n....
2 6SIR - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 5OYH - T99 C10 H16 N5 O12 P3 S c1nc(c2c(n....
2 6SIR - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: T99; Similar ligands found: 376
No: Ligand ECFP6 Tc MDL keys Tc
1 T99 1 1
2 TAT 1 1
3 HEJ 0.794872 0.958904
4 ATP 0.794872 0.958904
5 5FA 0.78481 0.958904
6 AQP 0.78481 0.958904
7 ADP 0.779221 0.958904
8 B4P 0.75641 0.932432
9 AP5 0.75641 0.932432
10 AT4 0.746835 1
11 A 0.746667 0.931507
12 AMP 0.746667 0.931507
13 BA3 0.74359 0.932432
14 A2D 0.74026 0.932432
15 6YZ 0.729412 0.933333
16 AN2 0.703704 0.945946
17 APC 0.698795 0.921053
18 ABM 0.696203 0.881579
19 45A 0.696203 0.881579
20 M33 0.695122 0.92
21 ACQ 0.694118 0.933333
22 AMP MG 0.692308 0.891892
23 AGS 0.690476 0.986486
24 ACP 0.686747 0.933333
25 A12 0.679012 0.921053
26 AP2 0.679012 0.921053
27 APR 0.678571 0.932432
28 AR6 0.678571 0.932432
29 ADX 0.674699 0.8875
30 CA0 0.674699 0.907895
31 ANP 0.674419 0.933333
32 SRA 0.670886 0.959459
33 AD9 0.670588 0.933333
34 50T 0.666667 0.92
35 KG4 0.666667 0.907895
36 ADP MG 0.662651 0.905405
37 ADP BEF 0.662651 0.905405
38 25L 0.659574 0.945946
39 PRX 0.658824 0.858974
40 AU1 0.654762 0.933333
41 OZV 0.648352 0.932432
42 HQG 0.644444 0.945946
43 ATF 0.640449 0.921053
44 A22 0.637363 0.945946
45 ADV 0.632184 0.896104
46 APC MG 0.632184 0.881579
47 RBY 0.632184 0.896104
48 ADP PO3 0.632184 0.905405
49 ATP MG 0.632184 0.905405
50 5AL 0.629214 0.894737
51 8LE 0.629214 0.860759
52 BEF ADP 0.625 0.881579
53 ADQ 0.623656 0.907895
54 MAP 0.619565 0.909091
55 SRP 0.615385 0.871795
56 8LH 0.615385 0.871795
57 JB6 0.614583 0.922078
58 25A 0.612903 0.932432
59 V2G 0.611111 0.8625
60 9X8 0.610526 0.934211
61 A1R 0.606383 0.873418
62 A3R 0.606383 0.873418
63 SON 0.604651 0.896104
64 ANP MG 0.604396 0.894737
65 ALF ADP 0.604396 0.8375
66 VO4 ADP 0.604396 0.907895
67 8LQ 0.602151 0.871795
68 QA7 0.602151 0.860759
69 JNT 0.6 0.907895
70 GAP 0.6 0.858974
71 7D4 0.597701 0.87013
72 LMS 0.597561 0.841463
73 8QN 0.595745 0.894737
74 OOB 0.595745 0.894737
75 5SV 0.595745 0.817073
76 OAD 0.59375 0.907895
77 PAJ 0.589474 0.851852
78 AMO 0.589474 0.896104
79 4AD 0.589474 0.884615
80 RAB 0.586667 0.810811
81 ADN 0.586667 0.810811
82 XYA 0.586667 0.810811
83 DLL 0.583333 0.894737
84 00A 0.583333 0.85
85 AHX 0.583333 0.8625
86 PTJ 0.581633 0.8625
87 3OD 0.581633 0.907895
88 BIS 0.581633 0.897436
89 KMQ 0.58 0.896104
90 ITT 0.579545 0.905405
91 9ZA 0.578947 0.873418
92 9ZD 0.578947 0.873418
93 PAP 0.577778 0.945205
94 ADP BMA 0.57732 0.883117
95 3UK 0.57732 0.883117
96 5AS 0.574713 0.793103
97 G5P 0.572816 0.886076
98 PR8 0.571429 0.819277
99 LAD 0.571429 0.829268
100 WAQ 0.571429 0.85
101 B5V 0.571429 0.871795
102 7D3 0.569767 0.87013
103 DAL AMP 0.568421 0.87013
104 2A5 0.566667 0.883117
105 UP5 0.566038 0.884615
106 1ZZ 0.565657 0.809524
107 TXA 0.565657 0.896104
108 NB8 0.565657 0.8625
109 FYA 0.565657 0.87013
110 ME8 0.565657 0.831325
111 AOC 0.564706 0.789474
112 A4D 0.564103 0.810811
113 G3A 0.563107 0.886076
114 ATR 0.56044 0.931507
115 GAV 0.556701 0.923077
116 9SN 0.554455 0.839506
117 JSQ 0.554348 0.909091
118 HFD 0.554348 0.909091
119 4UV 0.553398 0.860759
120 GTA 0.552381 0.853659
121 DQV 0.552381 0.92
122 5N5 0.551282 0.786667
123 A4P 0.550459 0.813953
124 FA5 0.54902 0.871795
125 B5M 0.54902 0.860759
126 B5Y 0.54902 0.860759
127 A3P 0.545455 0.931507
128 5CD 0.544304 0.773333
129 XAH 0.543689 0.809524
130 AFH 0.542857 0.851852
131 7D5 0.542169 0.844156
132 3DH 0.535714 0.766234
133 ATP A A A 0.533981 0.893333
134 ATP A 0.533981 0.893333
135 3AT 0.531915 0.932432
136 3AM 0.529412 0.891892
137 MYR AMP 0.529412 0.788235
138 GA7 0.528302 0.871795
139 7MD 0.528302 0.831325
140 4UU 0.528302 0.860759
141 A2P 0.52809 0.917808
142 48N 0.527778 0.8625
143 4TC 0.527273 0.8625
144 AP0 0.527273 0.8625
145 UPA 0.527273 0.873418
146 T5A 0.526786 0.811765
147 EP4 0.52439 0.725
148 TAD 0.523364 0.898734
149 DND 0.522936 0.896104
150 TXD 0.522936 0.873418
151 NAI 0.522936 0.873418
152 NAX 0.522936 0.841463
153 6V0 0.522936 0.8625
154 4UW 0.522936 0.829268
155 H1Q 0.521739 0.868421
156 G5A 0.521277 0.793103
157 LAQ 0.518519 0.876543
158 AHZ 0.518519 0.831325
159 OMR 0.518182 0.821429
160 TXE 0.518182 0.873418
161 DTA 0.518072 0.802632
162 M2T 0.518072 0.728395
163 OVE 0.517241 0.945946
164 DTP 0.515789 0.87013
165 SSA 0.515464 0.813953
166 AR6 AR6 0.514019 0.881579
167 YLP 0.513761 0.790698
168 L3W 0.513514 0.896104
169 139 0.513274 0.841463
170 MTA 0.511905 0.766234
171 6AD 0.510417 0.923077
172 PPS 0.510417 0.8875
173 A2R 0.510204 0.945946
174 AMP DBH 0.509434 0.858974
175 IMO 0.505618 0.891892
176 CUU 0.505376 0.932432
177 A5A 0.505155 0.821429
178 AV2 0.505155 0.881579
179 5CA 0.50505 0.813953
180 TSB 0.50505 0.833333
181 8X1 0.50505 0.766667
182 TYM 0.504505 0.871795
183 YLC 0.5 0.809524
184 COD 0.5 0.804598
185 6MZ 0.5 0.893333
186 ARG AMP 0.5 0.8
187 2AM 0.5 0.905405
188 YLB 0.5 0.790698
189 V3L 0.5 0.932432
190 6RE 0.5 0.731707
191 ADJ 0.5 0.821429
192 AYB 0.495652 0.781609
193 CNA 0.495652 0.896104
194 VMS 0.494949 0.802326
195 NO7 0.494949 0.896104
196 54H 0.494949 0.802326
197 52H 0.494949 0.793103
198 71V 0.494505 0.922078
199 80F 0.491525 0.855422
200 F2R 0.491379 0.833333
201 IOT 0.491228 0.802326
202 ALF ADP 3PG 0.491071 0.807229
203 AF3 ADP 3PG 0.491071 0.807229
204 53H 0.49 0.793103
205 DAT 0.489362 0.87013
206 5X8 0.489362 0.75641
207 J7C 0.488889 0.740741
208 A3N 0.488889 0.75641
209 ZAS 0.488636 0.7375
210 NAD 0.487179 0.894737
211 YLA 0.486957 0.790698
212 NAD TDB 0.486726 0.881579
213 NAD IBO 0.486726 0.881579
214 7MC 0.486726 0.811765
215 LPA AMP 0.486486 0.853659
216 LEU LMS 0.485437 0.744444
217 DDS 0.484536 0.844156
218 EAD 0.483871 0.841463
219 S4M 0.483516 0.662921
220 P5A 0.480769 0.758242
221 LSS 0.480392 0.775281
222 DSZ 0.480392 0.813953
223 NSS 0.480392 0.813953
224 A3D 0.478992 0.883117
225 MAO 0.478261 0.732558
226 DSH 0.477778 0.719512
227 9K8 0.47619 0.747253
228 NVA LMS 0.475728 0.766667
229 BTX 0.474576 0.855422
230 6C6 0.474227 0.848101
231 O02 0.474227 0.886076
232 NA7 0.471154 0.921053
233 BT5 0.470588 0.845238
234 NWW 0.46988 0.72973
235 7DT 0.46875 0.945205
236 P1H 0.46875 0.821429
237 38V 0.467742 0.853659
238 GJV 0.467391 0.722892
239 YLY 0.467213 0.781609
240 GSU 0.466667 0.793103
241 KAA 0.466667 0.766667
242 AAT 0.464646 0.722892
243 NAE 0.463415 0.860759
244 RGT 0.462963 0.921053
245 8PZ 0.462963 0.813953
246 5AD 0.4625 0.716216
247 AMP NAD 0.462185 0.87013
248 4TA 0.462185 0.77907
249 A3G 0.461538 0.769231
250 2SA 0.46 0.896104
251 NAQ 0.459677 0.839506
252 YSA 0.458716 0.793103
253 SFG 0.458333 0.721519
254 DZD 0.458333 0.851852
255 7D7 0.45679 0.714286
256 128 0.45614 0.75
257 N0B 0.456 0.790698
258 ZID 0.456 0.883117
259 M24 0.455285 0.819277
260 6IA 0.454545 0.807229
261 J4G 0.45283 0.884615
262 A7D 0.452632 0.769231
263 7DD 0.452632 0.945205
264 D4F 0.451613 0.853659
265 NAJ PZO 0.45082 0.817073
266 K3K 0.449541 0.772152
267 SA8 0.44898 0.682353
268 A5D 0.44898 0.802632
269 NAJ PYZ 0.448 0.77907
270 PGS 0.447917 0.922078
271 MHZ 0.447917 0.674157
272 N6P 0.447619 0.878378
273 ARU 0.447619 0.829268
274 NDE 0.446154 0.896104
275 DA 0.445652 0.844156
276 NEC 0.445652 0.717949
277 D5M 0.445652 0.844156
278 LQJ 0.445455 0.881579
279 B1U 0.445455 0.75
280 SAH 0.444444 0.7375
281 SAI 0.444444 0.707317
282 PO4 PO4 A A A A PO4 0.443396 0.866667
283 AVV 0.442308 0.8625
284 SMM 0.441176 0.681818
285 AAM 0.44086 0.931507
286 Y3J 0.440476 0.697368
287 SAM 0.44 0.686047
288 FB0 0.439394 0.777778
289 NDC 0.439394 0.839506
290 C2R 0.438202 0.868421
291 AMZ 0.438202 0.88
292 A3S 0.4375 0.779221
293 7C5 0.4375 0.7875
294 EEM 0.435644 0.666667
295 K2R 0.435185 0.846154
296 KOY 0.434783 0.772152
297 NWQ 0.433333 0.710526
298 GGZ 0.432692 0.839506
299 62F 0.431655 0.831325
300 AIR 0.430233 0.864865
301 N5O 0.430108 0.734177
302 4YB 0.429825 0.775281
303 NJP 0.429752 0.909091
304 Z5A 0.429688 0.752809
305 6FA 0.42963 0.811765
306 QXP 0.428571 0.8
307 K3E 0.428571 0.7625
308 6K6 0.428571 0.893333
309 A3T 0.428571 0.789474
310 NIA 0.428571 0.792683
311 WSA 0.42735 0.802326
312 S7M 0.427184 0.686047
313 GTP 0.427184 0.884615
314 V47 0.427184 0.753247
315 0WD 0.42623 0.886076
316 12D 0.426087 0.758621
317 CZF 0.425743 0.894737
318 QQY 0.423913 0.855263
319 8Q2 0.423729 0.786517
320 FAD 0.423358 0.821429
321 FAS 0.423358 0.821429
322 FDA 0.422222 0.804598
323 DZ4 0.421569 0.848101
324 N5A 0.421053 0.708861
325 8BR 0.421053 0.871795
326 62X 0.420561 0.644444
327 APU 0.420168 0.860759
328 ZDA 0.42 0.831169
329 101 0.419355 0.844156
330 ODP 0.418033 0.875
331 HDV 0.417476 0.858974
332 K15 0.416667 0.659091
333 QXG 0.416667 0.790698
334 A6D 0.416667 0.738095
335 V1N 0.415929 0.881579
336 649 0.415254 0.758242
337 S8M 0.415094 0.753086
338 GEK 0.415094 0.731707
339 NDP 0.413223 0.886076
340 NPW 0.413223 0.853659
341 SFD 0.413043 0.765957
342 R2V 0.412844 0.8
343 Q34 0.411765 0.651685
344 GDP 0.411765 0.884615
345 0UM 0.411215 0.674419
346 KL2 0.411111 0.805195
347 7RA 0.410526 0.918919
348 OZP 0.410256 0.702381
349 NZQ 0.409836 0.875
350 TXP 0.409836 0.886076
351 O05 0.409091 0.813953
352 SXZ 0.409091 0.705882
353 1RB 0.408602 0.849315
354 ACK 0.408602 0.826667
355 FAY 0.408451 0.831325
356 QBQ 0.407767 0.871795
357 K2H 0.407407 0.728395
358 NAD BBN 0.407143 0.811765
359 K2W 0.40708 0.714286
360 COA 0.40625 0.816092
361 NVA 2AD 0.405941 0.731707
362 KY2 0.40566 0.705882
363 RFL 0.405594 0.793103
364 KB1 0.405405 0.674419
365 TM1 0.405405 0.747126
366 9JJ 0.40411 0.831325
367 3AD 0.402299 0.773333
368 K38 0.401786 0.75
369 DCA 0.401575 0.795455
370 ETB 0.401575 0.804598
371 NAD CJ3 0.401408 0.825581
372 FNK 0.401408 0.777778
373 K2K 0.4 0.710843
374 2VA 0.4 0.769231
375 7RP 0.4 0.890411
376 FA9 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: T99; 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 : 6SIR; Ligand: GTP; 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: 6sir.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6SIR; Ligand: GTP; 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: 6sir.bio2) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6SIR; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6sir.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6SIR; Ligand: GTP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6sir.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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