Receptor
PDB id Resolution Class Description Source Keywords
1CUL 2.4 Å EC: 4.6.1.1 COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH 2',5'-DIDEOXY-ADENOSINE 3'- T RIPHOSPHATE AND MG CANIS LUPUS FAMILIARIS COMPLEX (LYASE/HYDROLASE) HYDROLASE SIGNAL TRANSDUCING PROTEIN CYCLASE EFFECTOR ENZYME LYASE/HYDROLASE COMPLEXLYASE/LYASE/SIGNALING PROTEIN
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
103 B:1082;
Valid;
none;
submit data
315.222 C10 H14 N5 O5 P C[C@@...
3PO A:1003;
Valid;
none;
submit data
257.955 H5 O10 P3 OP(=O...
CL C:397;
C:398;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
FOK A:1001;
Valid;
none;
submit data
410.501 C22 H34 O7 CC(=O...
GSP C:395;
Valid;
none;
submit data
539.246 C10 H16 N5 O13 P3 S c1nc2...
MES A:1004;
B:1083;
Invalid;
Invalid;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
MG A:1006;
A:1007;
C:396;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
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: 103; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 103 1 1
2 ZDA 0.767123 0.970588
3 101 0.7 0.875
4 DA 0.578947 0.849315
5 D5M 0.578947 0.849315
6 3L1 0.557143 0.72
7 3D1 0.557143 0.72
8 AS 0.531646 0.805195
9 DAT 0.53012 0.826667
10 5F1 0.520548 0.702703
11 DTP 0.505747 0.826667
12 2AM 0.487179 0.835616
13 3AM 0.481013 0.873239
14 5AD 0.464789 0.764706
15 7D5 0.455696 0.824324
16 DDS 0.455556 0.8
17 OVE 0.451219 0.802632
18 A2P 0.447059 0.847222
19 A3P 0.447059 0.861111
20 ABM 0.440476 0.863014
21 A 0.439024 0.861111
22 AMP 0.439024 0.861111
23 3AD 0.434211 0.726027
24 3AT 0.423913 0.837838
25 CPA 0.422018 0.756098
26 Y3J 0.421053 0.71831
27 PPS 0.419355 0.756098
28 7D7 0.418919 0.712329
29 7D3 0.418605 0.802632
30 PAP 0.417582 0.849315
31 ATR 0.417582 0.835616
32 RAB 0.413333 0.716216
33 ADN 0.413333 0.716216
34 XYA 0.413333 0.716216
35 ARJ 0.410256 0.671233
36 ADP 0.409091 0.837838
37 NOC 0.407895 0.662162
38 A2D 0.406977 0.813333
39 SON 0.404494 0.805195
40 M33 0.4 0.826667
41 SRA 0.4 0.815789
42 CC5 0.4 0.736111
43 AV2 0.4 0.789474
44 ADX 0.4 0.73494
45 7D4 0.4 0.802632
Ligand no: 2; Ligand: 3PO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 3PO 1 1
2 6YW 0.764706 1
3 PPV 0.6 1
4 PIS 0.5 0.84
5 P22 0.44 0.75
Ligand no: 3; 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: 4; Ligand: GSP; Similar ligands found: 139
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 GNP 0.770115 0.925
9 9GM 0.770115 0.925
10 GMV 0.767442 0.925
11 G 0.756098 0.935897
12 5GP 0.756098 0.935897
13 G2R 0.747253 0.91358
14 GDD 0.744681 0.91358
15 GDC 0.744681 0.91358
16 GKE 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 GDR 0.71875 0.91358
22 GFB 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 GDP AF3 0.645833 0.847059
38 ALF GDP 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 3GP 0.595506 0.898734
53 GDP 7MG 0.590476 0.86747
54 GH3 0.581633 0.924051
55 PGD 0.581197 0.926829
56 MD1 0.581197 0.894118
57 2GP 0.577778 0.911392
58 GCP G 0.563107 0.875
59 DGT 0.561224 0.878049
60 DBG 0.558333 0.902439
61 G1G 0.550847 0.880952
62 AGS 0.547368 0.924051
63 SAP 0.547368 0.924051
64 FE9 0.546219 0.8
65 A G 0.543103 0.888889
66 G4M 0.539062 0.840909
67 U A G G 0.538462 0.888889
68 G A A A 0.529915 0.878049
69 MGP 0.525253 0.91358
70 GPX 0.524272 0.898734
71 BGO 0.521739 0.879518
72 DGI 0.520408 0.878049
73 6G0 0.52 0.91358
74 IDP 0.515464 0.923077
75 R7I 0.51 0.898734
76 R5I 0.51 0.898734
77 GGM 0.508475 0.858824
78 G1R G1R 0.508065 0.879518
79 PGD O 0.504 0.875
80 AKW 0.495726 0.915663
81 G U 0.491525 0.857143
82 GTA 0.486726 0.891566
83 P2G 0.484536 0.839506
84 GPC 0.483607 0.83908
85 G C 0.483333 0.857143
86 P1G 0.474747 0.829268
87 DG 0.474227 0.865854
88 DGP 0.474227 0.865854
89 BA3 0.46875 0.85
90 IMP 0.463918 0.910256
91 B4P 0.463918 0.85
92 AP5 0.463918 0.85
93 G2Q 0.462963 0.91358
94 G G G RPC 0.459016 0.833333
95 APC G U 0.456 0.843373
96 ATP 0.45 0.873418
97 HEJ 0.45 0.873418
98 G G G C 0.448819 0.869048
99 A2D 0.447917 0.85
100 5FA 0.445545 0.873418
101 AQP 0.445545 0.873418
102 A G C C 0.445312 0.86747
103 G7M 0.444444 0.901235
104 G U34 0.442623 0.847059
105 01G 0.442478 0.860465
106 ITT 0.44 0.825
107 SGP 0.44 0.876543
108 HFD 0.436893 0.831325
109 G C C C 0.431818 0.879518
110 AT4 0.43 0.911392
111 AN2 0.43 0.8625
112 DG DG 0.428571 0.825581
113 A4P 0.42623 0.829545
114 UCG 0.424242 0.86747
115 PCG 0.423077 0.886076
116 C2E 0.423077 0.875
117 35G 0.423077 0.886076
118 MGO 0.420561 0.823529
119 ADP 0.42 0.873418
120 ANP 0.419048 0.851852
121 5GP 5GP 0.419048 0.839506
122 ADQ 0.418182 0.829268
123 7DT 0.417476 0.860759
124 AR6 0.417476 0.85
125 APR 0.417476 0.85
126 PRT 0.417391 0.910256
127 C1Z 0.415929 0.935897
128 A G U 0.414286 0.847059
129 AD9 0.413462 0.851852
130 UP5 0.413223 0.831325
131 A22 0.412844 0.8625
132 25L 0.412281 0.8625
133 M33 0.411765 0.839506
134 JBT 0.410405 0.783505
135 ACP 0.407767 0.851852
136 6YZ 0.407407 0.851852
137 ACQ 0.40566 0.851852
138 A1R 0.405405 0.8
139 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: 99
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 1GWN GTP 5.36585
9 2WJG GDP 5.85106
10 4DKX GDP 6.01852
11 1VG8 GNP 6.28019
12 3W5J GDP 6.37255
13 2G77 GDP 6.56566
14 2G77 AF3 6.56566
15 5M04 GDP 6.85279
16 1VG1 GDP 7.02703
17 1WDT GTP 7.55556
18 2WIC GNP 8
19 5W7Q GDP 8.01887
20 3GJ5 GDP 8.1448
21 3GJ7 GDP 8.1448
22 3GJ4 GDP 8.1448
23 1SKQ GDP 8.37563
24 3Q72 GNP 8.43373
25 4R98 GNH 8.44444
26 5WDR GNP 8.77193
27 6G14 G4P 8.84354
28 2C77 GNP 9.90566
29 2FH5 GTP 10.2222
30 3WYA GDP 10.5991
31 5FG3 GDP 10.8491
32 2CJW GDP 10.9375
33 2HT6 GDP 12.069
34 5W75 GDP 12.2642
35 4P3Y GDP 12.6904
36 3U6B GDP 12.6904
37 5JBQ GDP 12.6904
38 3U6K GDP 12.6904
39 2BVN GNP 12.7226
40 1D8T GDP 12.7226
41 2HCJ GDP 13.1343
42 6FA4 GNP 13.6792
43 2RCN GDP 13.7778
44 4J0Q GDP 14.9746
45 1LFD GNP 16.092
46 2QN6 GDP 16.129
47 5LEF GTP 16.6667
48 1F6B GDP 17.6768
49 1KK1 GNP 17.9245
50 4M9Q GNP 18.9427
51 2Y8E GNP 18.9944
52 3T1O GDP 19.1919
53 3T12 GDP ALF 19.1919
54 3DOE GTP 20.3125
55 4TMZ GSP 20.4444
56 4NCN GTP 20.4444
57 4ZI2 GNP 20.5263
58 6BCB GSP 20.5405
59 6BCA GSP 20.5405
60 4GOJ GNP 20.6349
61 1YZG GDP 20.6704
62 3CH5 GDP 20.7547
63 3GJ3 GDP 20.7547
64 5BXQ GDP 20.7547
65 3GJ0 GDP 20.7547
66 1IBR GNP 20.7547
67 4HAT GNP 20.7547
68 4BAS GNP 21.1055
69 1ZJ6 G3D 21.3904
70 1FZQ GDP 21.547
71 5DI3 GNP 21.6216
72 1UPT GTP 21.6374
73 1O3Y GTP 21.6867
74 2J59 GTP 21.6867
75 3AQ4 GDP 21.7391
76 1CXZ GSP 22.093
77 2A5F GTP 22.2857
78 4KAX GTP 22.4852
79 1RE0 GDP 22.561
80 1ZD9 GDP 22.8723
81 3Q85 GNP 23.0769
82 3PCR GTP 23.4568
83 5UWI GNP 23.6287
84 5UWR GNP 23.6287
85 5DIF GNP 23.6287
86 5UWH GNP 23.6287
87 5UWT GNP 23.6287
88 5DHF GNP 23.6287
89 5UWJ GNP 23.6287
90 5UWP GNP 23.6287
91 3N5C GDP 24.0741
92 5UWW GNP 28.5714
93 1J2J GTP 28.8889
94 1NRJ GTP 29.1139
95 3CNL GNP 29.771
96 2W83 GTP 29.8701
97 3WY9 GDP 31.25
98 5YT0 GDP 33.3333
99 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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