Receptor
PDB id Resolution Class Description Source Keywords
5JD7 1.75 Å EC: 2.7.11.12 PKG I'S CARBOXYL TERMINAL CYCLIC NUCLEOTIDE BINDING DOMAIN ( A COMPLEX WITH PET-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
6JR A:401;
Valid;
none;
submit data
445.323 C18 H16 N5 O7 P c1ccc...
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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 (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 (2D)
Ligand no: 1; Ligand: 6JR; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 6JR 1 1
2 PCG 0.457944 0.930556
3 35G 0.457944 0.930556
4 C2E 0.457944 0.944444
5 6SW 0.439252 0.942857
6 6SZ 0.433962 0.942029
7 7CH 0.432692 0.913043
8 6SX 0.428571 0.911765
9 CMP 0.419048 0.927536
10 2BA 0.419048 0.942029
11 1SY 0.407692 0.944444
12 4BW 0.406504 0.944444
13 1YD 0.406504 0.944444
Similar Ligands (3D)
Ligand no: 1; Ligand: 6JR; 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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