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
Ligand no: 1; Ligand: 6J7; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 6J7 1 1
2 C2E 0.58427 0.934211
3 35G 0.58427 0.946667
4 PCG 0.58427 0.946667
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 5GP 5GP 0.434343 0.896104
10 1YC 0.419643 0.907895
11 6SW 0.418367 0.906667
12 1SY 0.4 0.934211
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: 4
This union binding pocket(no: 1) in the query (biounit: 5jax.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2PTM CMP 37.7778
2 3PNA CMP 39.2593
3 4MUV PCG 42.2222
4 1CX4 CMP 45.1852
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