Receptor
PDB id Resolution Class Description Source Keywords
1CS4 2.5 Å EC: 4.6.1.1 COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH 2'-DEOXY-ADENOSINE 3'- M ONOPHOSPHATE, PYROPHOSPHATE AND MG CANIS LUPUS FAMILIARIS COMPLEX (LYASE/HYDROLASE) HYDROLASE SIGNAL TRANSDUCING PROTEIN CYCLASE EFFECTOR ENZYME LYASE/HYDROLASE COMPLEXLYASE/LYASE/SIGNALING PROTEIN COMPLEX
Ref.: MOLECULAR BASIS FOR P-SITE INHIBITION OF ADENYLYL CYCLASE. BIOCHEMISTRY V. 39 14464 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
101 B:1082;
 Valid;
 none;
 ic50 = 2.7 uM
331.222 C10 H14 N5 O6 P c1nc(...
CL C:398;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
FOK A:1002;
 Valid;
 none;
 submit data
410.501 C22 H34 O7 CC(=O...
GSP C:1000;
 Valid;
 none;
 submit data
539.246 C10 H16 N5 O13 P3 S c1nc2...
MES A:1003;
B:1083;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
MG A:581;
C:396;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
POP A:1005;
 Invalid;
 none;
 submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CS4 2.5 Å EC: 4.6.1.1 COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH 2'-DEOXY-ADENOSINE 3'- M ONOPHOSPHATE, PYROPHOSPHATE AND MG CANIS LUPUS FAMILIARIS COMPLEX (LYASE/HYDROLASE) HYDROLASE SIGNAL TRANSDUCING PROTEIN CYCLASE EFFECTOR ENZYME LYASE/HYDROLASE COMPLEXLYASE/LYASE/SIGNALING PROTEIN COMPLEX
Ref.: MOLECULAR BASIS FOR P-SITE INHIBITION OF ADENYLYL CYCLASE. BIOCHEMISTRY V. 39 14464 2000
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1CS4 ic50 = 2.7 uM 101 C10 H14 N5 O6 P c1nc(c2c(n....
2 1AZS - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
3 1CUL - 3PO H5 O10 P3 OP(=O)(O)O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1CS4 ic50 = 2.7 uM 101 C10 H14 N5 O6 P c1nc(c2c(n....
2 1AZS - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
3 1CUL - 3PO H5 O10 P3 OP(=O)(O)O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1CS4 ic50 = 2.7 uM 101 C10 H14 N5 O6 P c1nc(c2c(n....
2 1AZS - GSP C10 H16 N5 O13 P3 S c1nc2c(n1[....
3 1CUL - 3PO H5 O10 P3 OP(=O)(O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 101; Similar ligands found: 114
No: Ligand ECFP6 Tc MDL keys Tc
1 101 1 1
2 103 0.7 0.875
3 3L1 0.617647 0.833333
4 3D1 0.617647 0.833333
5 D5M 0.613333 0.943662
6 DA 0.613333 0.943662
7 DAT 0.580247 0.917808
8 ZDA 0.566265 0.851351
9 AS 0.564103 0.893333
10 5F1 0.555556 0.767123
11 DTP 0.552941 0.917808
12 2AM 0.539474 0.902778
13 3AM 0.532468 0.942857
14 7D5 0.506494 0.916667
15 OVE 0.5 0.866667
16 ADS THS THS THS 0.495495 0.767442
17 A2P 0.493976 0.888889
18 A3P 0.493976 0.902778
19 AMP 0.4875 0.902778
20 A 0.4875 0.902778
21 CPA 0.485714 0.860759
22 DDS 0.483146 0.890411
23 7D7 0.472222 0.802817
24 DA DT DA DA 0.470085 0.82716
25 ABM 0.46988 0.853333
26 45A 0.46988 0.853333
27 XYA 0.465753 0.780822
28 ADN 0.465753 0.780822
29 RAB 0.465753 0.780822
30 7D3 0.464286 0.891892
31 PPS 0.461538 0.792683
32 ATR 0.460674 0.876712
33 PAP 0.460674 0.890411
34 A12 0.458824 0.868421
35 AP2 0.458824 0.868421
36 ADP 0.453488 0.878378
37 A2D 0.452381 0.853333
38 APC 0.449438 0.868421
39 SON 0.448276 0.868421
40 3AD 0.447368 0.791667
41 5CD 0.447368 0.743243
42 SRA 0.445783 0.855263
43 ADX 0.443182 0.771084
44 7D4 0.443182 0.891892
45 BA3 0.44186 0.853333
46 ATP 0.438202 0.878378
47 HEJ 0.438202 0.878378
48 AP5 0.436782 0.853333
49 B4P 0.436782 0.853333
50 3AT 0.434783 0.878378
51 5N5 0.434211 0.756757
52 5FA 0.433333 0.878378
53 2A5 0.433333 0.905405
54 AQP 0.433333 0.878378
55 AT4 0.431818 0.844156
56 AN2 0.431818 0.866667
57 HQG 0.431579 0.866667
58 A2R 0.431579 0.866667
59 SAP 0.428571 0.833333
60 ADV 0.428571 0.844156
61 RBY 0.428571 0.844156
62 A4D 0.428571 0.756757
63 AGS 0.428571 0.833333
64 A22 0.427083 0.866667
65 CA0 0.426966 0.831169
66 AU1 0.426966 0.855263
67 M33 0.426966 0.842105
68 AV2 0.425532 0.828947
69 NA7 0.424242 0.893333
70 ARJ 0.423077 0.736111
71 KG4 0.422222 0.831169
72 50T 0.422222 0.866667
73 ACP 0.422222 0.855263
74 NOC 0.421053 0.726027
75 MTA 0.419753 0.714286
76 V3L 0.419355 0.878378
77 ACQ 0.419355 0.855263
78 TAT 0.419355 0.844156
79 T99 0.419355 0.844156
80 MDR 0.417722 0.780822
81 AR6 0.417582 0.853333
82 PRX 0.417582 0.855263
83 APR 0.417582 0.853333
84 QQY 0.416667 0.826667
85 LMS 0.416667 0.75
86 ACK 0.416667 0.873239
87 ADP MG 0.41573 0.851351
88 DG DA DC DG 0.413534 0.819277
89 ATP MG 0.413043 0.851351
90 AD9 0.413043 0.855263
91 ADP PO3 0.413043 0.851351
92 EP4 0.4125 0.696203
93 MAP 0.412371 0.833333
94 ADP ALF 0.410526 0.7875
95 ALF ADP 0.410526 0.7875
96 25A 0.408163 0.878378
97 DTA 0.407407 0.75
98 M2T 0.407407 0.679012
99 A3G 0.406977 0.763158
100 5X8 0.406593 0.727273
101 6YZ 0.40625 0.855263
102 QQX 0.404762 0.815789
103 DU DU DU DU BRU DA DU 0.40458 0.807229
104 DOI 0.404494 0.864865
105 ANP 0.404255 0.855263
106 ADQ 0.40404 0.855263
107 A3R 0.40404 0.894737
108 A1R 0.40404 0.894737
109 FYA 0.401961 0.891892
110 5AL 0.4 0.842105
111 8LE 0.4 0.810127
112 ZAS 0.4 0.730769
113 5AD 0.4 0.708333
114 DLL 0.4 0.842105
Ligand no: 2; Ligand: FOK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 FOK 1 1
2 FKP 0.635417 0.677419
Ligand no: 3; Ligand: GSP; Similar ligands found: 144
No: Ligand ECFP6 Tc MDL keys Tc
1 GSP 1 1
2 GP3 0.897436 0.925
3 GTP 0.853659 0.948718
4 GNH 0.829268 0.936709
5 GDP 0.817073 0.948718
6 G1R 0.8 0.936709
7 GCP 0.77907 0.925
8 9GM 0.770115 0.925
9 GNP 0.770115 0.925
10 GMV 0.767442 0.925
11 5GP 0.756098 0.935897
12 G 0.756098 0.935897
13 G2R 0.747253 0.91358
14 GDD 0.744681 0.91358
15 GKE 0.744681 0.91358
16 GDC 0.744681 0.91358
17 GPG 0.73913 0.91358
18 GTG 0.736842 0.891566
19 G3A 0.729167 0.925
20 G5P 0.721649 0.925
21 GFB 0.71875 0.91358
22 GDR 0.71875 0.91358
23 GAV 0.714286 0.987179
24 GP2 0.712644 0.91358
25 6CK 0.71134 0.891566
26 Y9Z 0.708333 0.860465
27 JB2 0.69697 0.91358
28 GKD 0.69697 0.91358
29 G2P 0.692308 0.91358
30 GDX 0.69 0.925
31 GPD 0.69 0.880952
32 ALF 5GP 0.67033 0.847059
33 0O2 0.666667 0.935897
34 YGP 0.663265 0.858824
35 JB3 0.657143 0.902439
36 GDP ALF 0.645833 0.847059
37 ALF GDP 0.645833 0.847059
38 GDP AF3 0.645833 0.847059
39 GMP 0.641975 0.835443
40 G3D 0.638298 0.935897
41 NGD 0.635514 0.91358
42 2MD 0.633027 0.894118
43 CAG 0.630631 0.840909
44 G4P 0.625 0.935897
45 FEG 0.62037 0.83908
46 U2G 0.62037 0.891566
47 G G 0.617647 0.901235
48 MGD 0.616071 0.894118
49 ZGP 0.614679 0.872093
50 CG2 0.609091 0.891566
51 TPG 0.598291 0.804348
52 KB7 0.595745 0.788235
53 3GP 0.595506 0.898734
54 GDP 7MG 0.590476 0.86747
55 GH3 0.581633 0.924051
56 MD1 0.581197 0.894118
57 PGD 0.581197 0.926829
58 2GP 0.577778 0.911392
59 GCP G 0.563107 0.875
60 DGT 0.561224 0.878049
61 DBG 0.558333 0.902439
62 KBD 0.553398 0.788235
63 G1G 0.550847 0.880952
64 AGS 0.547368 0.924051
65 SAP 0.547368 0.924051
66 FE9 0.546219 0.8
67 A G 0.543103 0.888889
68 G4M 0.539062 0.840909
69 U A G G 0.538462 0.888889
70 KBJ 0.53271 0.761364
71 G A A A 0.529915 0.878049
72 MGP 0.525253 0.91358
73 GPX 0.524272 0.898734
74 BGO 0.521739 0.879518
75 DGI 0.520408 0.878049
76 6G0 0.52 0.91358
77 IDP 0.515464 0.923077
78 R7I 0.51 0.898734
79 R5I 0.51 0.898734
80 GGM 0.508475 0.858824
81 G1R G1R 0.508065 0.879518
82 PGD O 0.504 0.875
83 AKW 0.495726 0.915663
84 G U 0.491525 0.857143
85 GTA 0.486726 0.891566
86 P2G 0.484536 0.839506
87 GPC 0.483607 0.83908
88 G C 0.483333 0.857143
89 P1G 0.474747 0.829268
90 DGP 0.474227 0.865854
91 DG 0.474227 0.865854
92 BA3 0.46875 0.85
93 AP5 0.463918 0.85
94 IMP 0.463918 0.910256
95 B4P 0.463918 0.85
96 G2Q 0.462963 0.91358
97 G G G RPC 0.459016 0.833333
98 APC G U 0.456 0.843373
99 HEJ 0.45 0.873418
100 ATP 0.45 0.873418
101 G G G C 0.448819 0.869048
102 A2D 0.447917 0.85
103 AQP 0.445545 0.873418
104 5FA 0.445545 0.873418
105 A G C C 0.445312 0.86747
106 G7M 0.444444 0.901235
107 G U34 0.442623 0.847059
108 01G 0.442478 0.860465
109 SGP 0.44 0.876543
110 ITT 0.44 0.825
111 HFD 0.436893 0.831325
112 JSQ 0.436893 0.831325
113 G C C C 0.431818 0.879518
114 AN2 0.43 0.8625
115 AT4 0.43 0.911392
116 DG DG 0.428571 0.825581
117 A4P 0.42623 0.829545
118 UCG 0.424242 0.86747
119 PCG 0.423077 0.886076
120 C2E 0.423077 0.875
121 35G 0.423077 0.886076
122 MGO 0.420561 0.823529
123 ADP 0.42 0.873418
124 ANP 0.419048 0.851852
125 5GP 5GP 0.419048 0.839506
126 ADQ 0.418182 0.829268
127 APR 0.417476 0.85
128 7DT 0.417476 0.860759
129 AR6 0.417476 0.85
130 PRT 0.417391 0.910256
131 HQG 0.416667 0.8625
132 C1Z 0.415929 0.935897
133 A G U 0.414286 0.847059
134 AD9 0.413462 0.851852
135 UP5 0.413223 0.831325
136 A22 0.412844 0.8625
137 25L 0.412281 0.8625
138 M33 0.411765 0.839506
139 JBT 0.410405 0.783505
140 ACP 0.407767 0.851852
141 6YZ 0.407407 0.851852
142 ACQ 0.40566 0.851852
143 A1R 0.405405 0.8
144 A G U U 0.4 0.847059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CS4; Ligand: 101; 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: 1cs4.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CS4; Ligand: GSP; Similar sites found with APoc: 155
This union binding pocket(no: 2) in the query (biounit: 1cs4.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3MD0 GDP 2.25352
2 1RYH GNP 3.94089
3 4RD0 GDP 4
4 5W76 GDP 4.24528
5 5H7J GCP 4.24528
6 5H7K GDP 4.24528
7 1YRB GDP 4.88889
8 1Z0A GDP 5.17241
9 1GWN GTP 5.36585
10 2WJG GDP 5.85106
11 4DKX GDP 6.01852
12 5CK5 GDP 6.13208
13 4NON GDP 6.13208
14 1VG8 GNP 6.28019
15 1VG8 GNP 6.28019
16 3W5J GDP 6.37255
17 2G77 GDP 6.56566
18 2G77 AF3 6.56566
19 5M04 GDP 6.85279
20 1VG1 GDP 7.02703
21 1WDT GTP 7.55556
22 1Z08 GNP 7.64706
23 2WIC GNP 8
24 5W7Q GDP 8.01887
25 6IF3 GTP 8.06452
26 3GJ5 GDP 8.1448
27 3GJ5 GDP 8.1448
28 3GJ7 GDP 8.1448
29 3GJ4 GDP 8.1448
30 3GJ4 GDP 8.1448
31 1SKQ GDP 8.37563
32 1SKQ GDP 8.37563
33 3Q72 GNP 8.43373
34 4R98 GNH 8.44444
35 5WDR GNP 8.77193
36 6G14 G4P 8.84354
37 2C77 GNP 9.90566
38 2FH5 GTP 10.2222
39 2FH5 GTP 10.2222
40 3WYA GDP 10.5991
41 5FG3 GDP 10.8491
42 2CJW GDP 10.9375
43 2CJW GDP 10.9375
44 2HT6 GDP 12.069
45 5O74 GDP 12.1827
46 5O74 GDP 12.1827
47 5W75 GDP 12.2642
48 5W75 GDP 12.2642
49 5W75 GDP 12.2642
50 3U6B GDP 12.6904
51 4P3Y GDP 12.6904
52 3U6B GDP 12.6904
53 5JBQ GDP 12.6904
54 3U6K GDP 12.6904
55 2BVN GNP 12.7226
56 2BVN GNP 12.7226
57 1D8T GDP 12.7226
58 2HCJ GDP 13.1343
59 6FA3 GNP 13.6792
60 6FA3 GNP 13.6792
61 6FA3 GNP 13.6792
62 2RCN GDP 13.7778
63 4J0Q GDP 14.9746
64 4J0Q GDP 14.9746
65 4J0Q GDP 14.9746
66 4J0Q GDP 14.9746
67 6IYB GTP 15.5844
68 1LFD GNP 16.092
69 2QN6 GDP 16.129
70 5LEF GTP 16.6667
71 5LEF GTP 16.6667
72 6HXU GTP 16.9399
73 1F6B GDP 17.6768
74 1F6B GDP 17.6768
75 1KK1 GNP 17.9245
76 6IZW GSP 18.2266
77 6H17 GSP 18.408
78 4M9Q GNP 18.9427
79 4M9Q GNP 18.9427
80 4M9Q GNP 18.9427
81 2Y8E GNP 18.9944
82 2Y8E GNP 18.9944
83 3T1O GDP 19.1919
84 3T12 GDP ALF 19.1919
85 3DOE GTP 20.3125
86 4TMZ GSP 20.4444
87 4NCN GTP 20.4444
88 4TMZ GSP 20.4444
89 4NCN GTP 20.4444
90 4ZI2 GNP 20.5263
91 6BCB GSP 20.5405
92 6BCA GSP 20.5405
93 6BCA GSP 20.5405
94 4GOJ GNP 20.6349
95 4GOJ GNP 20.6349
96 1YZG GDP 20.6704
97 5BXQ GDP 20.7547
98 5BXQ GDP 20.7547
99 3CH5 GDP 20.7547
100 3GJ3 GDP 20.7547
101 5BXQ GDP 20.7547
102 3GJ0 GDP 20.7547
103 1IBR GNP 20.7547
104 4HAT GNP 20.7547
105 4BAS GNP 21.1055
106 4BAS GNP 21.1055
107 1ZJ6 G3D 21.3904
108 1ZJ6 G3D 21.3904
109 1FZQ GDP 21.547
110 5DI3 GNP 21.6216
111 5DI3 GNP 21.6216
112 1UPT GTP 21.6374
113 1UPT GTP 21.6374
114 1UPT GTP 21.6374
115 1UPT GTP 21.6374
116 1O3Y GTP 21.6867
117 2J59 GTP 21.6867
118 2J59 GTP 21.6867
119 2J59 GTP 21.6867
120 2J59 GTP 21.6867
121 1O3Y GTP 21.6867
122 2J59 GTP 21.6867
123 2J59 GTP 21.6867
124 3AQ4 GDP 21.7391
125 1CXZ GSP 22.093
126 2A5F GTP 22.2857
127 4KAX GTP 22.4852
128 1RE0 GDP 22.561
129 1ZD9 GDP 22.8723
130 3Q85 GNP 23.0769
131 3Q85 GNP 23.0769
132 3PCR GTP 23.4568
133 5UWI GNP 23.6287
134 5UWR GNP 23.6287
135 5DIF GNP 23.6287
136 5UWH GNP 23.6287
137 5UWT GNP 23.6287
138 5DHF GNP 23.6287
139 5UWJ GNP 23.6287
140 5UWP GNP 23.6287
141 6A8D GDP 23.9583
142 3N5C GDP 24.0741
143 5UWW GNP 28.5714
144 1J2J GTP 28.8889
145 1NRJ GTP 29.1139
146 3CNL GNP 29.771
147 2W83 GTP 29.8701
148 2W83 GTP 29.8701
149 2W83 GTP 29.8701
150 3WY9 GDP 31.25
151 3WY9 GDP 31.25
152 5YT0 GDP 33.3333
153 2XTZ GSP 49.435
154 2XTZ GSP 49.435
155 2XTZ GSP 49.435
Pocket No.: 3; Query (leader) PDB : 1CS4; Ligand: FOK; 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: 1cs4.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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