Receptor
PDB id Resolution Class Description Source Keywords
5JAX 1.49 Å EC: 2.7.11.12 PKG I'S CARBOYL TERMINAL CYCLIC NUCLEOTIDE BINDING DOMAIN (C COMPLEX WITH 8-BR-CGMP HOMO SAPIENS BINDING SITES CYCLIC AMP CYCLIC GMP CYCLIC GMP-DEPENDENT KINASE TYPE II MUTAGENESIS SITE-DIRECTED PROTEIN BINDINGANALOGS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF ANALOG SPECIFICITY IN PKG I AND ACS CHEM. BIOL. V. 12 2388 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6J7 A:401;
 Valid;
 none;
 submit data
424.101 C10 H11 Br N5 O7 P C1[C@...
CA A:403;
A:402;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NA A:404;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JAX 1.49 Å EC: 2.7.11.12 PKG I'S CARBOYL TERMINAL CYCLIC NUCLEOTIDE BINDING DOMAIN (C COMPLEX WITH 8-BR-CGMP HOMO SAPIENS BINDING SITES CYCLIC AMP CYCLIC GMP CYCLIC GMP-DEPENDENT KINASE TYPE II MUTAGENESIS SITE-DIRECTED PROTEIN BINDINGANALOGS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS OF ANALOG SPECIFICITY IN PKG I AND ACS CHEM. BIOL. V. 12 2388 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 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)....
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 (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
2 5JAX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
3 5J48 - 6FW C16 H15 Cl N5 O7 P S c1cc(ccc1S....
4 5KJY - CMP C10 H12 N5 O6 P c1nc(c2c(n....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5T3N Kd = 9.1 nM 75G C10 H11 Cl N5 O5 P S c1nc2c(nc(....
8 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
9 5BV6 Kd = 31 nM 35G C10 H12 N5 O7 P c1nc2c(n1[....
10 5JIX - 6J7 C10 H11 Br N5 O7 P C1[C@@H]2[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6J7; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 6J7 1 1
2 PCG 0.58427 0.946667
3 35G 0.58427 0.946667
4 C2E 0.58427 0.934211
5 1YD 0.490566 0.934211
6 4BW 0.490566 0.934211
7 4UR 0.464912 0.934211
8 6FW 0.462963 0.902439
9 KT2 0.461538 0.934211
10 5GP 5GP 0.434343 0.896104
11 1YC 0.419643 0.907895
12 6SW 0.418367 0.906667
13 1SY 0.4 0.934211
Similar Ligands (3D)
Ligand no: 1; Ligand: 6J7; Similar ligands found: 31
No: Ligand Similarity coefficient
1 CMP 0.9695
2 75G 0.9640
3 RP1 0.9555
4 SP1 0.9546
5 6SZ 0.9151
6 7CH 0.9140
7 0NH 0.9063
8 5GP 0.9056
9 6SX 0.8999
10 3GP 0.8997
11 8MF 0.8948
12 CC7 0.8932
13 6SY 0.8928
14 8BR 0.8839
15 FEU 0.8837
16 94M 0.8806
17 5HM 0.8792
18 UFP 0.8783
19 2H4 0.8754
20 TMP 0.8748
21 DGP 0.8746
22 71V 0.8719
23 ADN 0.8650
24 RDL 0.8629
25 1VY 0.8627
26 8OG 0.8623
27 DLZ 0.8600
28 8HG 0.8600
29 QNI 0.8587
30 P1Y 0.8583
31 NOJ BGC 0.8581
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JAX; Ligand: 6J7; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 5jax.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 6HQ7 PCG 29.6296
2 2PTM CMP 37.7778
3 3PNA CMP 39.2593
4 3PNA CMP 39.2593
5 3PNA CMP 39.2593
6 3PNA CMP 39.2593
7 4MUV PCG 42.2222
8 4MUV PCG 42.2222
9 4MUV PCG 42.2222
10 4MUV PCG 42.2222
11 1CX4 CMP 45.1852
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