Receptor
PDB id Resolution Class Description Source Keywords
4KU7 1.65 Å EC: 2.7.11.12 STRUCTURES OF PKGI REVEAL A CGMP-SELECTIVE ACTIVATION MECHAN HOMO SAPIENS CYCLIC NUCLEOTIDE BINDING DOMAIN CGMP SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS FOR CYCLIC-NUCLEOTIDE SELECTIVITY CGMP-SELECTIVE ACTIVATION OF PKG I. STRUCTURE V. 22 116 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IOD A:406;
A:405;
A:422;
A:401;
A:416;
A:403;
A:414;
A:407;
A:423;
A:421;
A:408;
A:409;
A:420;
A:419;
A:404;
A:402;
A:418;
A:424;
A:413;
A:410;
A:415;
A:412;
A:411;
A:417;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
126.904 I [I-]
PCG A:425;
Valid;
none;
Kd = 12 nM
345.205 C10 H12 N5 O7 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KU7 1.65 Å EC: 2.7.11.12 STRUCTURES OF PKGI REVEAL A CGMP-SELECTIVE ACTIVATION MECHAN HOMO SAPIENS CYCLIC NUCLEOTIDE BINDING DOMAIN CGMP SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS FOR CYCLIC-NUCLEOTIDE SELECTIVITY CGMP-SELECTIVE ACTIVATION OF PKG I. STRUCTURE V. 22 116 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5JAX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
2 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
3 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
4 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
3 4QX5 - CMP C10 H12 N5 O6 P c1nc(c2c(n....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCG; Similar ligands found: 57
No: Ligand ECFP6 Tc MDL keys Tc
1 35G 1 1
2 C2E 1 0.986111
3 PCG 1 1
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 CMP 0.534091 0.888889
12 2BA 0.534091 0.902778
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 G 0.468085 0.945946
20 5GP 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 GP2 0.444444 0.897436
29 GDP 0.444444 0.933333
30 GNH 0.44 0.921053
31 P2G 0.4375 0.893333
32 G2P 0.436893 0.897436
33 GMV 0.431373 0.909091
34 GTP 0.431373 0.933333
35 ALF 5GP 0.431373 0.851852
36 G1R 0.427184 0.921053
37 GCP 0.427184 0.909091
38 G3D 0.423077 0.945946
39 9GM 0.423077 0.909091
40 GSP 0.423077 0.886076
41 GNP 0.423077 0.909091
42 GDP AF3 0.420561 0.851852
43 G4P 0.415094 0.945946
44 GAV 0.415094 0.897436
45 P1G 0.414141 0.881579
46 Y9Z 0.410714 0.843373
47 GCP G 0.409091 0.906667
48 GDP ALF 0.407407 0.851852
49 ALF GDP 0.407407 0.851852
50 N6R 0.40708 0.818182
51 N6S 0.40708 0.818182
52 G G 0.40708 0.934211
53 G3A 0.403509 0.934211
54 YGP 0.401786 0.8875
55 GPG 0.4 0.922078
56 G5P 0.4 0.934211
57 0O2 0.4 0.945946
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KU7; Ligand: PCG; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4ku7.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4NVP 7CH 32.0261
2 2PTM CMP 33.3333
3 3PNA CMP 34.6405
4 1CX4 CMP 39.8693
5 4MUV PCG 40.1408
6 3OF1 CMP 42.4837
7 5KBF CMP 43.7908
8 1NE6 SP1 47.7124
9 5KJZ PCG 50
APoc FAQ
Feedback