Receptor
PDB id Resolution Class Description Source Keywords
4OZ3 1.7 Å EC: 4.6.1.1 HUMAN SOLAC COMPLEXED WITH 4-PHENYL-3-(TRIFLUOROMETHYL)-1H-P HOMO SAPIENS PROTEIN-LIGAND COMPLEX LYASE
Ref.: CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLATE CYCLAS A DISTINCT, HIGHLY FLEXIBLE ALLOSTERIC BICARBONATE POCKET. CHEMMEDCHEM V. 9 823 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
A:502;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
1Z8 A:501;
Valid;
none;
ic50 = 28 uM
212.171 C10 H7 F3 N2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OYA 2.03 Å EC: 4.6.1.1 HUMAN SOLAC COMPLEXED WITH (4-AMINOFURAZAN-3-YL)-[3-(1H-BENZ 2-YLMETHOXY)PHENYL]METHANONE HOMO SAPIENS LYASE
Ref.: CRYSTAL STRUCTURE OF HUMAN SOLUBLE ADENYLATE CYCLAS A DISTINCT, HIGHLY FLEXIBLE ALLOSTERIC BICARBONATE POCKET. CHEMMEDCHEM V. 9 823 2014
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CLP Kd = 54.2 mM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4CLW - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4OZ3 ic50 = 28 uM 1Z8 C10 H7 F3 N2 c1ccc(cc1)....
4 5D0R Kd = 0.43 uM B1T C12 H6 Cl4 O2 S c1c(cc(c(c....
5 4CLK - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5IV3 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
7 4OYA ic50 = 0.36 uM 1VE C17 H13 N5 O3 c1ccc2c(c1....
8 4OYO - 1WC C10 H9 Cl N2 Cc1c(cn[nH....
9 4CLT Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 4OYP - BZ2 C9 H6 O3 c1ccc2c(c1....
11 4OYM ic50 = 11 uM 1ZC C10 H9 N3 O3 COc1cccc(c....
12 4USU - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 4CLZ - 4DS C16 H10 N2 O6 S4 c1cc(c(cc1....
14 5IV4 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
15 4OYI ic50 = 19 uM 1VK C9 H7 N3 O2 c1ccc(cc1)....
16 4USW Kd = 2.03 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4OZ2 - 1Z6 C10 H9 F N2 Cc1c(c[nH]....
18 4OYB ic50 = 1.6 uM 1VJ C13 H13 N3 O5 CCOC(=O)CO....
19 4OYX - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4CLP Kd = 54.2 mM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4CLW - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4OZ3 ic50 = 28 uM 1Z8 C10 H7 F3 N2 c1ccc(cc1)....
4 5D0R Kd = 0.43 uM B1T C12 H6 Cl4 O2 S c1c(cc(c(c....
5 4CLK - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5IV3 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
7 4OYA ic50 = 0.36 uM 1VE C17 H13 N5 O3 c1ccc2c(c1....
8 4OYO - 1WC C10 H9 Cl N2 Cc1c(cn[nH....
9 4CLT Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 4OYP - BZ2 C9 H6 O3 c1ccc2c(c1....
11 4OYM ic50 = 11 uM 1ZC C10 H9 N3 O3 COc1cccc(c....
12 4USU - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 4CLZ - 4DS C16 H10 N2 O6 S4 c1cc(c(cc1....
14 5IV4 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
15 4OYI ic50 = 19 uM 1VK C9 H7 N3 O2 c1ccc(cc1)....
16 4USW Kd = 2.03 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4OZ2 - 1Z6 C10 H9 F N2 Cc1c(c[nH]....
18 4OYB ic50 = 1.6 uM 1VJ C13 H13 N3 O5 CCOC(=O)CO....
19 4OYX - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CLP Kd = 54.2 mM CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4CLW - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
3 4OZ3 ic50 = 28 uM 1Z8 C10 H7 F3 N2 c1ccc(cc1)....
4 5D0R Kd = 0.43 uM B1T C12 H6 Cl4 O2 S c1c(cc(c(c....
5 4CLK - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5IV3 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
7 4OYA ic50 = 0.36 uM 1VE C17 H13 N5 O3 c1ccc2c(c1....
8 4OYO - 1WC C10 H9 Cl N2 Cc1c(cn[nH....
9 4CLT Ki = 54.2 uM CMP C10 H12 N5 O6 P c1nc(c2c(n....
10 4OYP - BZ2 C9 H6 O3 c1ccc2c(c1....
11 4OYM ic50 = 11 uM 1ZC C10 H9 N3 O3 COc1cccc(c....
12 4USU - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
13 4CLZ - 4DS C16 H10 N2 O6 S4 c1cc(c(cc1....
14 5IV4 - LRI C12 H13 Cl N4 S c1cc(sc1)C....
15 4OYI ic50 = 19 uM 1VK C9 H7 N3 O2 c1ccc(cc1)....
16 4USW Kd = 2.03 mM ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 4OZ2 - 1Z6 C10 H9 F N2 Cc1c(c[nH]....
18 4OYB ic50 = 1.6 uM 1VJ C13 H13 N3 O5 CCOC(=O)CO....
19 4OYX - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1Z8; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1Z8 1 1
2 GVG 0.444444 0.727273
Similar Ligands (3D)
Ligand no: 1; Ligand: 1Z8; Similar ligands found: 327
No: Ligand Similarity coefficient
1 6XI 0.9532
2 1FF 0.9525
3 6J9 0.9519
4 K3Y 0.9476
5 ZME 0.9460
6 49N 0.9413
7 A9O 0.9395
8 61O 0.9333
9 SQP 0.9291
10 W8G 0.9265
11 C9E 0.9264
12 BCK 0.9250
13 692 0.9236
14 4ME 0.9235
15 MOK 0.9235
16 5JT 0.9235
17 JR2 0.9223
18 XQK 0.9211
19 2D3 0.9202
20 QZ8 0.9198
21 M02 0.9181
22 XFE 0.9179
23 8WZ 0.9161
24 3Y7 0.9155
25 T2D 0.9151
26 ACE PHE 0.9148
27 BPY 0.9147
28 SQ4 0.9144
29 9UL 0.9139
30 5VJ 0.9118
31 AM1 0.9117
32 CE2 0.9116
33 1XA 0.9113
34 791 0.9107
35 MPK 0.9103
36 SQ7 0.9101
37 B4O 0.9097
38 BPS 0.9089
39 A9P 0.9067
40 W29 0.9065
41 AY4 0.9060
42 LT8 0.9051
43 M1Z 0.9038
44 TQU 0.9037
45 BZE 0.9035
46 U1K 0.9035
47 BQ5 0.9032
48 GV9 0.9031
49 PRZ 0.9031
50 JZA 0.9031
51 JF6 0.9025
52 CH9 0.9024
53 Q71 0.9019
54 LL1 0.9018
55 AIN 0.9017
56 6PB 0.9016
57 DNF 0.9016
58 0A9 0.9008
59 KW8 0.9008
60 M5H 0.9006
61 F69 0.9001
62 CCB 0.8994
63 TRP 0.8988
64 KYA 0.8988
65 49O 0.8986
66 512 0.8981
67 256 0.8979
68 VXX 0.8977
69 6DP 0.8974
70 7I2 0.8973
71 3CR 0.8972
72 HF2 0.8967
73 FXH 0.8961
74 9X5 0.8959
75 3B4 0.8958
76 ZYV 0.8954
77 GHM 0.8954
78 60Q 0.8954
79 KJM 0.8951
80 F12 0.8949
81 OSB 0.8945
82 2B4 0.8942
83 2KU 0.8938
84 JRB 0.8938
85 BPU 0.8938
86 67X 0.8937
87 091 0.8937
88 WOE 0.8933
89 DNC 0.8933
90 55D 0.8929
91 SXS 0.8926
92 DC5 0.8920
93 NCT 0.8918
94 25O 0.8916
95 54X 0.8914
96 MXD 0.8913
97 TT4 0.8912
98 0GY 0.8910
99 LDR 0.8910
100 M4B 0.8906
101 DHZ 0.8906
102 7FF 0.8902
103 9KH 0.8902
104 9AP 0.8900
105 ONR 0.8899
106 GLY PRO 0.8899
107 NZ2 0.8896
108 WUB 0.8892
109 8GK 0.8891
110 4A5 0.8887
111 Z5P 0.8886
112 NVU 0.8884
113 1WC 0.8883
114 8NX 0.8880
115 293 0.8876
116 PHE 0.8873
117 OBP 0.8868
118 4NO 0.8867
119 ZYR 0.8867
120 5VL 0.8867
121 87L 0.8858
122 O2A 0.8856
123 1QP 0.8853
124 IOS 0.8851
125 M72 0.8849
126 JG8 0.8847
127 XDK 0.8844
128 3YQ 0.8839
129 6R8 0.8839
130 7WR 0.8839
131 M3E 0.8839
132 A3Q 0.8837
133 L13 0.8837
134 RUY 0.8834
135 7UZ 0.8832
136 GCO 0.8831
137 GLY PHE 0.8831
138 F2W 0.8830
139 787 0.8827
140 2V0 0.8826
141 0N7 0.8824
142 HNQ 0.8823
143 DOR 0.8819
144 VNL 0.8819
145 JTH 0.8815
146 HQJ 0.8815
147 DHK 0.8814
148 2F6 0.8809
149 61M 0.8808
150 HJB 0.8808
151 LT3 0.8803
152 344 0.8799
153 X6P 0.8793
154 4MU 0.8792
155 RIS 0.8792
156 DPN 0.8789
157 8G6 0.8787
158 AX3 0.8786
159 EN1 0.8785
160 8XQ 0.8784
161 28N 0.8783
162 B5D 0.8781
163 92P 0.8779
164 GCU 0.8778
165 2C0 0.8778
166 M4E 0.8778
167 KF5 0.8778
168 DNB 0.8776
169 FHC 0.8776
170 HNL 0.8776
171 0F9 0.8775
172 52B 0.8773
173 GDE 0.8769
174 7ME 0.8765
175 MQB 0.8764
176 BY5 0.8759
177 CR1 0.8759
178 790 0.8759
179 RQD 0.8756
180 URI 0.8756
181 OIA 0.8755
182 MB1 0.8755
183 SLY 0.8753
184 30G 0.8752
185 ORO 0.8751
186 F31 0.8750
187 0W1 0.8749
188 N8Z 0.8749
189 C2Y 0.8744
190 43U 0.8743
191 0GZ 0.8743
192 NBG 0.8743
193 NZ3 0.8742
194 HNH 0.8742
195 CIT 0.8741
196 96R 0.8741
197 F6P 0.8739
198 EVO 0.8736
199 KDO 0.8731
200 7ZL 0.8730
201 KDN 0.8730
202 TRA 0.8726
203 NIG 0.8725
204 FA6 0.8724
205 BZJ 0.8724
206 PIR 0.8723
207 PTU 0.8721
208 20J 0.8713
209 TVP 0.8713
210 52C 0.8713
211 KDM 0.8711
212 MHK 0.8710
213 EGR 0.8709
214 5OF 0.8709
215 MT8 0.8708
216 HFA 0.8708
217 IAC 0.8707
218 2ZQ 0.8707
219 67Y 0.8707
220 B2T 0.8704
221 AZ9 0.8704
222 LEL 0.8704
223 D1X 0.8704
224 CTN 0.8703
225 QMS 0.8701
226 BNL 0.8700
227 SYA 0.8700
228 L5V 0.8698
229 X0W 0.8697
230 HNK 0.8697
231 42C 0.8696
232 209 0.8694
233 M3Q 0.8691
234 8VE 0.8690
235 EXD 0.8687
236 8VN 0.8685
237 FLC 0.8683
238 AJD 0.8683
239 1X8 0.8682
240 HQD 0.8681
241 ID8 0.8680
242 E35 0.8679
243 PJW 0.8677
244 YTX 0.8677
245 NLA 0.8676
246 90J 0.8675
247 AVI 0.8675
248 APZ 0.8674
249 OTD 0.8673
250 ZYW 0.8672
251 PDC 0.8666
252 DTR 0.8666
253 F16 0.8664
254 1AL 0.8663
255 FOT 0.8661
256 0FK 0.8660
257 VM1 0.8659
258 AVR 0.8659
259 SKM 0.8651
260 463 0.8650
261 BDP 0.8650
262 PEY 0.8646
263 7Q1 0.8646
264 KTJ 0.8644
265 SLC 0.8644
266 X8D 0.8643
267 XZ8 0.8643
268 Q7A 0.8642
269 V6F 0.8641
270 L22 0.8640
271 IL5 0.8639
272 Q77 0.8638
273 PX7 0.8638
274 HLD 0.8638
275 XXP 0.8634
276 GTR 0.8628
277 KTW 0.8628
278 H05 0.8626
279 ADA 0.8626
280 UFO 0.8625
281 1KH 0.8624
282 QAT 0.8624
283 KIF 0.8624
284 TWO 0.8624
285 CKU 0.8622
286 M5N 0.8620
287 ENO 0.8620
288 MN9 0.8618
289 GCB 0.8615
290 9FL 0.8614
291 4VY 0.8610
292 GF4 0.8608
293 CSN 0.8607
294 TLF 0.8606
295 DUR 0.8604
296 ELH 0.8602
297 2UB 0.8600
298 2CZ 0.8598
299 NAG 0.8597
300 GSY 0.8596
301 5NS 0.8596
302 JKZ 0.8590
303 9ZE 0.8588
304 6BL 0.8586
305 M1H 0.8584
306 NCD 0.8582
307 URC 0.8579
308 MPV 0.8579
309 B62 0.8575
310 LAO 0.8575
311 1VK 0.8570
312 GTC 0.8568
313 JND 0.8561
314 ICT 0.8560
315 CK2 0.8560
316 IBM 0.8560
317 EVA 0.8554
318 6ME 0.8550
319 C0H 0.8548
320 2E6 0.8538
321 AVA 0.8535
322 QX4 0.8532
323 PHY 0.8529
324 LIP 0.8527
325 4A1 0.8526
326 LSA 0.8524
327 MEX 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OYA; Ligand: 1VE; 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: 4oya.bio1) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OYA; Ligand: 1VE; 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: 4oya.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OYA; Ligand: 1VE; 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: 4oya.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4OYA; Ligand: 1VE; 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: 4oya.bio2) has 60 residues
No: Leader PDB Ligand Sequence Similarity
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