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. 2019
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 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 266 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 218 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
Ligand no: 1; Ligand: T99; Similar ligands found: 352
No: Ligand ECFP6 Tc MDL keys Tc
1 TAT 1 1
2 T99 1 1
3 ATP 0.794872 0.958904
4 HEJ 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 45A 0.696203 0.881579
19 ABM 0.696203 0.881579
20 M33 0.695122 0.92
21 ACQ 0.694118 0.933333
22 AGS 0.690476 0.986486
23 SAP 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 25L 0.659574 0.945946
38 PRX 0.658824 0.858974
39 AU1 0.654762 0.933333
40 OZV 0.648352 0.932432
41 HQG 0.644444 0.945946
42 ATF 0.640449 0.921053
43 A22 0.637363 0.945946
44 ADP PO3 0.632184 0.905405
45 ADV 0.632184 0.896104
46 RBY 0.632184 0.896104
47 APC MG 0.632184 0.881579
48 ATP MG 0.632184 0.905405
49 5AL 0.629214 0.894737
50 8LE 0.629214 0.860759
51 ADQ 0.623656 0.907895
52 MAP 0.619565 0.909091
53 8LH 0.615385 0.871795
54 SRP 0.615385 0.871795
55 JB6 0.614583 0.922078
56 25A 0.612903 0.932432
57 9X8 0.610526 0.934211
58 A1R 0.606383 0.873418
59 A3R 0.606383 0.873418
60 SON 0.604651 0.896104
61 ALF ADP 0.604396 0.8375
62 ADP ALF 0.604396 0.8375
63 8LQ 0.602151 0.871795
64 GAP 0.6 0.858974
65 ADP VO4 0.597826 0.894737
66 VO4 ADP 0.597826 0.894737
67 7D4 0.597701 0.87013
68 LMS 0.597561 0.841463
69 OOB 0.595745 0.894737
70 5SV 0.595745 0.817073
71 8QN 0.595745 0.894737
72 OAD 0.59375 0.907895
73 4AD 0.589474 0.884615
74 PAJ 0.589474 0.851852
75 AMO 0.589474 0.896104
76 RAB 0.586667 0.810811
77 ADN 0.586667 0.810811
78 XYA 0.586667 0.810811
79 DLL 0.583333 0.894737
80 AHX 0.583333 0.8625
81 00A 0.583333 0.85
82 PTJ 0.581633 0.8625
83 3OD 0.581633 0.907895
84 BIS 0.581633 0.897436
85 ITT 0.579545 0.905405
86 9ZA 0.578947 0.873418
87 9ZD 0.578947 0.873418
88 PAP 0.577778 0.945205
89 ADP BMA 0.57732 0.883117
90 3UK 0.57732 0.883117
91 5AS 0.574713 0.793103
92 G5P 0.572816 0.886076
93 PR8 0.571429 0.819277
94 B5V 0.571429 0.871795
95 WAQ 0.571429 0.85
96 LAD 0.571429 0.829268
97 7D3 0.569767 0.87013
98 DAL AMP 0.568421 0.87013
99 2A5 0.566667 0.883117
100 UP5 0.566038 0.884615
101 FYA 0.565657 0.87013
102 ME8 0.565657 0.831325
103 NB8 0.565657 0.8625
104 TXA 0.565657 0.896104
105 1ZZ 0.565657 0.809524
106 AOC 0.564706 0.789474
107 A4D 0.564103 0.810811
108 G3A 0.563107 0.886076
109 ATR 0.56044 0.931507
110 GAV 0.556701 0.923077
111 9SN 0.554455 0.839506
112 JSQ 0.554348 0.909091
113 HFD 0.554348 0.909091
114 4UV 0.553398 0.860759
115 GTA 0.552381 0.853659
116 DQV 0.552381 0.92
117 5N5 0.551282 0.786667
118 A4P 0.550459 0.813953
119 B5Y 0.54902 0.860759
120 YAP 0.54902 0.860759
121 FA5 0.54902 0.871795
122 B5M 0.54902 0.860759
123 A3P 0.545455 0.931507
124 5CD 0.544304 0.773333
125 XAH 0.543689 0.809524
126 AFH 0.542857 0.851852
127 7D5 0.542169 0.844156
128 A A 0.54 0.906667
129 3DH 0.535714 0.766234
130 ATP A A A 0.533981 0.893333
131 ATP A 0.533981 0.893333
132 3AT 0.531915 0.932432
133 3AM 0.529412 0.891892
134 MYR AMP 0.529412 0.788235
135 7MD 0.528302 0.831325
136 GA7 0.528302 0.871795
137 4UU 0.528302 0.860759
138 A2P 0.52809 0.917808
139 48N 0.527778 0.8625
140 UPA 0.527273 0.873418
141 4TC 0.527273 0.8625
142 AP0 0.527273 0.8625
143 T5A 0.526786 0.811765
144 EP4 0.52439 0.725
145 TAD 0.523364 0.898734
146 6V0 0.522936 0.8625
147 NXX 0.522936 0.896104
148 TXD 0.522936 0.873418
149 4UW 0.522936 0.829268
150 DND 0.522936 0.896104
151 NAX 0.522936 0.841463
152 NAI 0.522936 0.873418
153 H1Q 0.521739 0.868421
154 G5A 0.521277 0.793103
155 LAQ 0.518519 0.876543
156 AHZ 0.518519 0.831325
157 TXE 0.518182 0.873418
158 OMR 0.518182 0.821429
159 DTA 0.518072 0.802632
160 M2T 0.518072 0.728395
161 OVE 0.517241 0.945946
162 DTP 0.515789 0.87013
163 SSA 0.515464 0.813953
164 AR6 AR6 0.514019 0.881579
165 YLP 0.513761 0.790698
166 139 0.513274 0.841463
167 MTA 0.511905 0.766234
168 PPS 0.510417 0.8875
169 6AD 0.510417 0.923077
170 A2R 0.510204 0.945946
171 AMP DBH 0.509434 0.858974
172 TYR AMP 0.509434 0.8375
173 IMO 0.505618 0.891892
174 AV2 0.505155 0.881579
175 A5A 0.505155 0.821429
176 8X1 0.50505 0.766667
177 TSB 0.50505 0.833333
178 5CA 0.50505 0.813953
179 TYM 0.504505 0.871795
180 COD 0.5 0.804598
181 6RE 0.5 0.731707
182 V3L 0.5 0.932432
183 YLB 0.5 0.790698
184 6MZ 0.5 0.893333
185 ADJ 0.5 0.821429
186 YLC 0.5 0.809524
187 ARG AMP 0.5 0.8
188 2AM 0.5 0.905405
189 AYB 0.495652 0.781609
190 CNA 0.495652 0.896104
191 NO7 0.494949 0.896104
192 54H 0.494949 0.802326
193 VMS 0.494949 0.802326
194 52H 0.494949 0.793103
195 71V 0.494505 0.922078
196 80F 0.491525 0.855422
197 F2R 0.491379 0.833333
198 IOT 0.491228 0.802326
199 AF3 ADP 3PG 0.491071 0.807229
200 53H 0.49 0.793103
201 DAT 0.489362 0.87013
202 5X8 0.489362 0.75641
203 A3N 0.488889 0.75641
204 J7C 0.488889 0.740741
205 ZAS 0.488636 0.7375
206 NAD 0.487179 0.894737
207 YLA 0.486957 0.790698
208 7MC 0.486726 0.811765
209 LPA AMP 0.486486 0.853659
210 DDS 0.484536 0.844156
211 EAD 0.483871 0.841463
212 S4M 0.483516 0.662921
213 P5A 0.480769 0.758242
214 DSZ 0.480392 0.813953
215 LSS 0.480392 0.775281
216 NSS 0.480392 0.813953
217 A3D 0.478992 0.883117
218 MAO 0.478261 0.732558
219 DSH 0.477778 0.719512
220 9K8 0.47619 0.747253
221 NVA LMS 0.475728 0.766667
222 BTX 0.474576 0.855422
223 6C6 0.474227 0.848101
224 LEU LMS 0.471154 0.766667
225 NA7 0.471154 0.921053
226 BT5 0.470588 0.845238
227 7DT 0.46875 0.945205
228 P1H 0.46875 0.821429
229 GJV 0.467391 0.722892
230 YLY 0.467213 0.781609
231 KAA 0.466667 0.766667
232 GSU 0.466667 0.793103
233 AAT 0.464646 0.722892
234 NAE 0.463415 0.860759
235 8PZ 0.462963 0.813953
236 RGT 0.462963 0.921053
237 5AD 0.4625 0.716216
238 4TA 0.462185 0.77907
239 AMP NAD 0.462185 0.87013
240 G A A A 0.462185 0.839506
241 A3G 0.461538 0.769231
242 2SA 0.46 0.896104
243 NAQ 0.459677 0.839506
244 YSA 0.458716 0.793103
245 SFG 0.458333 0.721519
246 DZD 0.458333 0.851852
247 7D7 0.45679 0.714286
248 128 0.45614 0.75
249 ZID 0.456 0.883117
250 N0B 0.456 0.790698
251 M24 0.455285 0.819277
252 6IA 0.454545 0.807229
253 J4G 0.45283 0.884615
254 7DD 0.452632 0.945205
255 A7D 0.452632 0.769231
256 U A 0.45082 0.873418
257 NAJ PZO 0.45082 0.817073
258 SA8 0.44898 0.682353
259 A5D 0.44898 0.802632
260 NAJ PYZ 0.448 0.77907
261 PGS 0.447917 0.922078
262 MHZ 0.447917 0.674157
263 ARU 0.447619 0.829268
264 N6P 0.447619 0.878378
265 NDE 0.446154 0.896104
266 NEC 0.445652 0.717949
267 D5M 0.445652 0.844156
268 DA 0.445652 0.844156
269 LQJ 0.445455 0.881579
270 B1U 0.445455 0.75
271 SAH 0.444444 0.7375
272 SAI 0.444444 0.707317
273 PO4 PO4 A A A A PO4 0.443396 0.866667
274 AVV 0.442308 0.8625
275 SMM 0.441176 0.681818
276 AAM 0.44086 0.931507
277 Y3J 0.440476 0.697368
278 SAM 0.44 0.686047
279 FB0 0.439394 0.777778
280 NDC 0.439394 0.839506
281 C2R 0.438202 0.868421
282 AMZ 0.438202 0.88
283 A G 0.438017 0.85
284 7C5 0.4375 0.7875
285 A3S 0.4375 0.779221
286 EEM 0.435644 0.666667
287 KOY 0.434783 0.772152
288 U A G G 0.434426 0.85
289 GGZ 0.432692 0.839506
290 A U 0.432203 0.8375
291 62F 0.431655 0.831325
292 AIR 0.430233 0.864865
293 N5O 0.430108 0.734177
294 A A A 0.429907 0.87013
295 4YB 0.429825 0.775281
296 NJP 0.429752 0.909091
297 Z5A 0.429688 0.752809
298 6FA 0.42963 0.811765
299 NIA 0.428571 0.792683
300 6K6 0.428571 0.893333
301 A3T 0.428571 0.789474
302 WSA 0.42735 0.802326
303 GTP 0.427184 0.884615
304 S7M 0.427184 0.686047
305 0WD 0.42623 0.886076
306 12D 0.426087 0.758621
307 QQY 0.423913 0.855263
308 8Q2 0.423729 0.786517
309 FAS 0.423358 0.821429
310 FAD 0.423358 0.821429
311 FDA 0.422222 0.804598
312 N5A 0.421053 0.708861
313 8BR 0.421053 0.871795
314 62X 0.420561 0.644444
315 APU 0.420168 0.860759
316 ZDA 0.42 0.831169
317 101 0.419355 0.844156
318 ODP 0.418033 0.875
319 HDV 0.417476 0.858974
320 A6D 0.416667 0.738095
321 K15 0.416667 0.659091
322 V1N 0.415929 0.881579
323 649 0.415254 0.758242
324 S8M 0.415094 0.753086
325 GEK 0.415094 0.731707
326 NPW 0.413223 0.853659
327 NDP 0.413223 0.886076
328 SFD 0.413043 0.765957
329 GDP 0.411765 0.884615
330 0UM 0.411215 0.674419
331 7RA 0.410526 0.918919
332 OZP 0.410256 0.702381
333 NZQ 0.409836 0.875
334 TXP 0.409836 0.886076
335 SXZ 0.409091 0.705882
336 ACK 0.408602 0.826667
337 1RB 0.408602 0.849315
338 FAY 0.408451 0.831325
339 COA 0.40625 0.816092
340 NVA 2AD 0.405941 0.731707
341 RFL 0.405594 0.793103
342 TM1 0.405405 0.747126
343 KB1 0.405405 0.674419
344 A C A C 0.404762 0.817073
345 9JJ 0.40411 0.831325
346 3AD 0.402299 0.773333
347 ETB 0.401575 0.804598
348 DCA 0.401575 0.795455
349 FNK 0.401408 0.777778
350 7RP 0.4 0.890411
351 FA9 0.4 0.833333
352 2VA 0.4 0.769231
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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