Receptor
PDB id Resolution Class Description Source Keywords
5KJZ 1.35 Å EC: 2.-.-.- CO-CRYSTAL STRUCTURE OF PKA RI ALPHA CNB-B MUTANT (G316R/A33 CGMP HOMO SAPIENS CYCLIC NUCLEOTIDE CAMP-DEPENDENT PROTEIN KINASE NUCLEOTIDESELECTIVITY CYCLIC NUCLEOTIDE BINDING DOMAIN SIGNALING PR
Ref.: MUTATIONS OF PKA CYCLIC NUCLEOTIDE-BINDING DOMAINS NOVEL ASPECTS OF CYCLIC NUCLEOTIDE SELECTIVITY. BIOCHEM. J. V. 474 2389 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:403;
A:402;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PCG A:401;
Valid;
none;
submit data
345.205 C10 H12 N5 O7 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KJZ 1.35 Å EC: 2.-.-.- CO-CRYSTAL STRUCTURE OF PKA RI ALPHA CNB-B MUTANT (G316R/A33 CGMP HOMO SAPIENS CYCLIC NUCLEOTIDE CAMP-DEPENDENT PROTEIN KINASE NUCLEOTIDESELECTIVITY CYCLIC NUCLEOTIDE BINDING DOMAIN SIGNALING PR
Ref.: MUTATIONS OF PKA CYCLIC NUCLEOTIDE-BINDING DOMAINS NOVEL ASPECTS OF CYCLIC NUCLEOTIDE SELECTIVITY. BIOCHEM. J. V. 474 2389 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
3 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCG; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 1
2 35G 1 1
3 C2E 1 0.986111
4 4BW 0.806818 0.986111
5 1YD 0.806818 0.986111
6 5GP 5GP 0.743902 0.945205
7 4UR 0.731959 0.986111
8 6SW 0.627907 0.957747
9 1YC 0.616162 0.958333
10 6J7 0.58427 0.946667
11 2BA 0.534091 0.902778
12 CMP 0.534091 0.888889
13 GMP 0.53012 0.84
14 1SY 0.495575 0.986111
15 SGP 0.483871 0.835443
16 6SZ 0.483871 0.902778
17 3GP 0.478261 0.932432
18 1OR 0.474747 0.729412
19 5GP 0.468085 0.945946
20 G 0.468085 0.945946
21 7CH 0.467391 0.875
22 6SX 0.462366 0.847222
23 6JR 0.457944 0.930556
24 G2R 0.457143 0.897436
25 GPX 0.451923 0.906667
26 GP3 0.44898 0.934211
27 2GP 0.446809 0.92
28 GDP BEF 0.445545 0.8625
29 GDP 0.444444 0.933333
30 GP2 0.444444 0.897436
31 GNH 0.44 0.921053
32 P2G 0.4375 0.893333
33 G2P 0.436893 0.897436
34 GDP MG 0.435644 0.884615
35 ALF 5GP 0.431373 0.851852
36 GTP 0.431373 0.933333
37 GMV 0.431373 0.909091
38 G1R 0.427184 0.921053
39 GCP 0.427184 0.909091
40 GNP 0.423077 0.909091
41 GSP 0.423077 0.886076
42 G3D 0.423077 0.945946
43 GDP AF3 0.420561 0.851852
44 BEF GDP 0.419048 0.851852
45 GTP MG 0.419048 0.884615
46 GCP G 0.415094 0.896104
47 G4P 0.415094 0.945946
48 GAV 0.415094 0.897436
49 P1G 0.414141 0.881579
50 Y9Z 0.410714 0.843373
51 G G 0.409091 0.921053
52 GDP ALF 0.407407 0.851852
53 N6R 0.40708 0.818182
54 N6S 0.40708 0.818182
55 G3A 0.403509 0.934211
56 YGP 0.401786 0.8875
57 G5P 0.4 0.934211
58 0O2 0.4 0.945946
59 GPG 0.4 0.922078
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KJZ; Ligand: PCG; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 5kjz.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Z7X 3CX 0.0005485 0.49088 None
2 2YMZ LAT 0.001593 0.47199 None
3 5JFS 6K0 0.008398 0.4282 None
4 3THR C2F 0.003005 0.41951 None
5 2VZ6 FEF 0.006772 0.41604 None
6 2WEI VGG 0.006148 0.40959 1.33333
7 5F6U 5VK 0.00939 0.4165 2
8 2D6M LBT 0.006663 0.42797 2.66667
9 4YJK URA 0.00951 0.41882 2.66667
10 5FQK 6NT 0.01531 0.40956 3.33333
11 4RW3 IPD 0.01174 0.40889 3.33333
12 4XBA GMP 0.007907 0.4086 3.33333
13 5DG2 GAL GLC 0.002804 0.44667 3.7037
14 4Y8D 49J 0.001478 0.42597 4
15 1RE8 BD2 0.01285 0.42386 4
16 3WMX THR 0.009296 0.42044 4
17 5EOB 5QQ 0.02395 0.41593 4
18 3VV1 GAL FUC 0.01546 0.41293 4
19 3WV6 GAL BGC 0.005097 0.43783 4.66667
20 1D8C GLV 0.01955 0.41686 4.66667
21 1LCF OXL 0.01193 0.41219 4.66667
22 2HK5 1BM 0.006187 0.41152 4.66667
23 3B8Y ADA ADA ADA ADA 0.01443 0.40449 4.66667
24 1P7T PYR 0.03358 0.40166 4.66667
25 5HES 032 0.002506 0.43116 5.33333
26 4D52 GXL 0.00947 0.4218 5.33333
27 4D52 GIV 0.01127 0.41729 5.33333
28 5UIU 8CG 0.01961 0.40041 5.33333
29 5CQG 55C 0.02481 0.40035 5.33333
30 2AL2 PEP 0.003484 0.42517 6
31 4F4P 0SB 0.02457 0.41815 6
32 4NFN 2KC 0.003581 0.41613 6
33 3JUC PCA 0.02258 0.40578 6
34 3NW7 LGV 0.0002683 0.50651 6.66667
35 5JKG 6LF 0.001262 0.46579 6.66667
36 5FBN 5WF 0.004814 0.43308 6.66667
37 2ZV2 609 0.005874 0.41899 7.33333
38 1B09 PC 0.01488 0.40767 8
39 4XV1 904 0.007343 0.42436 8.66667
40 3SXS PP2 0.0008184 0.4222 8.66667
41 5DA3 58V 0.01023 0.40748 8.66667
42 2X2M X2M 0.002118 0.40045 8.66667
43 1RYO OXL 0.004198 0.44409 9.33333
44 4X1B MLI 0.004724 0.44033 9.33333
45 4USF 6UI 0.007203 0.41364 9.33333
46 5UR1 YY9 0.007617 0.43226 10
47 5MJA 7O3 0.004451 0.41597 10
48 3GGF GVD 0.005231 0.41278 10
49 1V0O INR 0.003225 0.40392 10
50 2J5V PCA 0.009653 0.42942 10.6667
51 3WWC BUA 0.02105 0.40165 11.3333
52 4ZCW 4NG 0.004663 0.41104 12
53 4K7O EKZ 0.01253 0.41183 12.5
54 4X7Q 3YR 0.005181 0.40209 12.6667
55 4JGT PYR 0.01327 0.42321 14.6667
56 5H2U 1N1 0.006331 0.40515 15.3333
57 3H9R TAK 0.01039 0.41149 20.6667
58 3G08 FEE 0.03972 0.40547 20.6667
59 2XKO AKG 0.001575 0.45828 21.3333
60 2XHK AKG 0.001712 0.40712 21.3333
61 3HZT J60 0.01465 0.4 22
62 3LA3 2FT 0.002174 0.45254 23.3333
63 4D2S DYK 0.006166 0.41363 26.6667
64 3HMO STU 0.005215 0.40889 26.6667
65 3CF6 SP1 0.00000003919 0.6358 28.6667
66 5KEW 6SB 0.01652 0.4078 29.1667
67 4N9I PCG 0.000001844 0.61273 31.3333
68 3KCC CMP 0.0000001187 0.58422 31.3333
69 4CYD CMP 0.00000009444 0.61889 33.3333
70 3OCP CMP 0.0000000002211 0.77243 35.2518
71 3I54 CMP 0.0000003491 0.59375 38
72 3I59 N6R 0.0000001668 0.57864 38
73 3I59 N6S 0.0000003608 0.56543 38
74 4MUV PCG 0.000000001144 0.70375 38.0282
75 3PNA CMP 0.00000000004002 0.82261 38.6667
76 5H5O PCG 0.00001676 0.52587 38.7597
77 5C8W PCG 0.000000000137 0.67673 43.3566
78 5BV6 35G 0.000000001014 0.71402 48.6667
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