Receptor
PDB id Resolution Class Description Source Keywords
1CX4 2.45 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A DELETION MUTANT OF THE TYPE II BETA REGULATORY SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE RATTUS NORVEGICUS BETA BARREL CAMP-DEPENDENT PROTEIN KINASE CAMP-BINDING REGULATORY SUBUNIT SIGNALING PROTEIN
Ref.: MOLECULAR BASIS FOR REGULATORY SUBUNIT DIVERSITY IN CAMP-DEPENDENT PROTEIN KINASE: CRYSTAL STRUCTURE OF THE TYPE II BETA REGULATORY SUBUNIT. STRUCTURE V. 9 73 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:440;
A:450;
Valid;
Valid;
none;
none;
submit data
329.206 C10 H12 N5 O6 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CX4 2.45 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF A DELETION MUTANT OF THE TYPE II BETA REGULATORY SUBUNIT OF CAMP-DEPENDENT PROTEIN KINASE RATTUS NORVEGICUS BETA BARREL CAMP-DEPENDENT PROTEIN KINASE CAMP-BINDING REGULATORY SUBUNIT SIGNALING PROTEIN
Ref.: MOLECULAR BASIS FOR REGULATORY SUBUNIT DIVERSITY IN CAMP-DEPENDENT PROTEIN KINASE: CRYSTAL STRUCTURE OF THE TYPE II BETA REGULATORY SUBUNIT. STRUCTURE V. 9 73 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1CX4 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4JVA - 1OR C16 H24 N5 O6 P CCCN(CCC)c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1CX4 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4JVA - 1OR C16 H24 N5 O6 P CCCN(CCC)c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
2 3PNA - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
5 5JIX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
6 1NE6 - SP1 C10 H12 N5 O5 P S c1nc(c2c(n....
7 1NE4 - RP1 C10 H12 N5 O5 P S c1nc(c2c(n....
8 5KBF Kd = 1.2 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 1CX4 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 94
No: Ligand ECFP6 Tc MDL keys Tc
1 CMP 1 1
2 2BA 1 0.984848
3 SP1 0.757143 0.928571
4 RP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6S 0.535354 0.914286
14 N6R 0.535354 0.914286
15 C2E 0.534091 0.902778
16 35G 0.534091 0.888889
17 PCG 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 XYA 0.5 0.826087
22 ACK 0.5 0.897059
23 ADN 0.5 0.826087
24 RAB 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 AMP 0.447059 0.927536
37 A 0.447059 0.927536
38 QQY 0.447059 0.847222
39 3DH 0.440476 0.777778
40 AMP MG 0.436782 0.875
41 3AM 0.435294 0.913043
42 ABM 0.431818 0.901408
43 J7C 0.431818 0.75
44 A2D 0.431818 0.928571
45 ZAS 0.430233 0.77027
46 7D7 0.428571 0.771429
47 S4M 0.426966 0.666667
48 6RE 0.425287 0.74026
49 SRA 0.425287 0.876712
50 3AD 0.425 0.838235
51 2AM 0.423529 0.9
52 AP2 0.422222 0.864865
53 A12 0.422222 0.864865
54 BA3 0.422222 0.928571
55 MAO 0.422222 0.740741
56 NEC 0.420455 0.726027
57 A3G 0.420455 0.780822
58 DSH 0.420455 0.727273
59 AOC 0.420455 0.802817
60 BEF ADP 0.419355 0.84
61 SFG 0.419355 0.753425
62 ADP BEF 0.419355 0.84
63 6JR 0.419048 0.927536
64 B4P 0.417582 0.928571
65 5AS 0.417582 0.741176
66 AP5 0.417582 0.928571
67 ADP 0.417582 0.901408
68 A3N 0.41573 0.767123
69 APC 0.414894 0.864865
70 SON 0.413043 0.864865
71 AN2 0.413043 0.888889
72 EEM 0.412371 0.691358
73 GJV 0.411111 0.730769
74 GGZ 0.41 0.78481
75 OVE 0.409091 0.863014
76 ADP MG 0.408602 0.863014
77 AU1 0.408602 0.876712
78 M33 0.408602 0.888889
79 CA0 0.408602 0.876712
80 ADX 0.408602 0.810127
81 A3P 0.406593 0.927536
82 5X8 0.404255 0.767123
83 50T 0.404255 0.888889
84 ATP 0.404255 0.901408
85 ACP 0.404255 0.876712
86 VO4 ADP 0.40404 0.888889
87 ADP VO4 0.40404 0.888889
88 SAM 0.402062 0.691358
89 0UM 0.401961 0.7
90 AQP 0.4 0.901408
91 APR 0.4 0.901408
92 PRX 0.4 0.876712
93 AR6 0.4 0.901408
94 5FA 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CX4; Ligand: CMP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1cx4.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1CX4; Ligand: CMP; Similar sites found: 58
This union binding pocket(no: 2) in the query (biounit: 1cx4.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B8I OXL 0.01829 0.40987 1.39373
2 5CDH TLA 0.005042 0.4227 2.29508
3 1VB3 KPA 0.02198 0.4016 2.29508
4 4Z7X 3CX 0.003642 0.44596 2.52101
5 4TM3 FAD 0.04279 0.40945 2.62295
6 4RQL SNE 0.01132 0.41166 2.95082
7 1Q19 SSC 0.01351 0.41584 3.27869
8 1WD4 AHR 0.009798 0.41476 3.27869
9 3BIB PSF 0.02889 0.40148 3.44828
10 3U1T MLI 0.01699 0.40883 3.60656
11 1VBH PEP 0.02135 0.40351 3.60656
12 4JWK CTN 0.005521 0.43259 3.62694
13 1OCU PIB 0.02701 0.4081 3.7037
14 3NOJ PYR 0.01624 0.41434 3.78151
15 5UGW GSH 0.04138 0.40465 4
16 4URG C2E 0.008932 0.42056 4.19162
17 3MDV CL6 0.003457 0.42747 4.2623
18 4V3I ASP LEU THR ARG PRO 0.01758 0.41104 4.28016
19 4X17 SIA SIA 0.0132 0.40836 4.41176
20 3BWR GAL NGA SIA GAL BGC 0.01464 0.40614 4.77941
21 1KQR MNA 0.005028 0.4501 5.02793
22 1NW4 IMH 0.01578 0.40452 5.07246
23 3B9Z CO2 0.01163 0.40421 5.2459
24 4JGT PYR 0.02314 0.40301 5.35117
25 2AL2 PEP 0.01324 0.40013 5.57377
26 1XX4 BAM 0.02687 0.40106 6.51341
27 5HVJ ANP 0.02228 0.40051 6.55738
28 3MMH SME 0.01061 0.40872 6.58683
29 4YEE 4CQ 0.02328 0.40212 6.66667
30 1IT7 GUN 0.01195 0.40623 7.21311
31 1V1A KDG 0.01672 0.40328 7.21311
32 5CAD PCA 0.01084 0.42434 9.18033
33 4X5S AZM 0.02849 0.40069 9.48276
34 5FQK 6NT 0.008983 0.42288 9.66543
35 4Y8D 49J 0.005148 0.40748 10.1639
36 4AVB CMP 0.0000001115 0.63735 12.459
37 3KCC CMP 0.0000001612 0.60707 15.3846
38 3LA3 2FT 0.0006781 0.48103 16.8724
39 5N18 8HZ 0.01649 0.40779 17.4312
40 4CYD CMP 0.00000004893 0.63511 17.7778
41 2B4B B33 0.02236 0.40909 19.2982
42 2GN2 C5P 0.01011 0.42074 19.3443
43 2XKO AKG 0.0005582 0.48551 19.3694
44 2XHK AKG 0.0005567 0.48241 19.3694
45 3I59 N6R 0.0000000117 0.65703 20.8835
46 3I54 CMP 0.00000002075 0.65171 20.8835
47 3I59 N6S 0.00000003334 0.63708 20.8835
48 3CF6 SP1 0.0000008056 0.58089 23.2787
49 4NVP 7CH 0.00000003908 0.64877 23.445
50 5H5O PCG 0.000009613 0.53972 37.2093
51 4MUV PCG 0.000000002627 0.69172 37.3239
52 4KU7 PCG 0.000000009347 0.68765 39.8693
53 3SHR CMP 0.000000004619 0.71349 42.1405
54 4OFG PCG 0.000000004083 0.70445 43.0556
55 5JAX 6J7 0.000000004293 0.68221 45.1852
56 5BV6 35G 0.00000001948 0.62756 47.3684
57 3OCP CMP 0.00000004802 0.66479 48.2014
58 5C8W PCG 0.0000001318 0.55422 48.2517
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