Receptor
PDB id Resolution Class Description Source Keywords
5J48 1.49 Å EC: 2.7.11.12 PKG I'S CARBOYL TERMINAL CYCLIC NUCLEOTIDE BINDING DOMAIN (C COMPLEX WITH 8-PCPT-CGMP HOMO SAPIENS BINDING SITES CYCLIC AMP CYCLIC GMP CYCLIC GMP-DEPENDENT KINASE TYPE II MUTAGENESIS SITE-DIRECTED PROTEIN BINDING
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
EDO A:401;
B:402;
B:401;
A:405;
B:403;
A:403;
B:404;
A:402;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NA A:406;
B:407;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
CA B:406;
 Invalid;
 none;
 submit data
40.078 Ca [Ca+2...
6FW B:405;
A:404;
 Valid;
Valid;
 none;
none;
 submit data
487.811 C16 H15 Cl N5 O7 P S c1cc(...
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: 6FW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6FW 1 1
2 6J7 0.462963 0.902439
Similar Ligands (3D)
Ligand no: 1; Ligand: 6FW; Similar ligands found: 0
No: Ligand Similarity coefficient
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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