Receptor
PDB id Resolution Class Description Source Keywords
5LMK 2.4 Å EC: 2.7.11.22 STRUCTURE OF PHOPSHO-CDK2-CYCLIN A IN COMPLEX WITH AN ATP-CO INHIBITOR HOMO SAPIENS CDK2; CYCLIN A CELL CYCLE TRANSFERASE INHIBITOR COMPLEX
Ref.: EXPLICIT TREATMENT OF ACTIVE-SITE WATERS ENHANCES Q MECHANICAL/IMPLICIT SOLVENT SCORING: INHIBITION OF NEW PYRAZOLO[1,5-A]PYRIMIDINES. EUR J MED CHEM V. 126 1118 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SGM B:501;
D:501;
Invalid;
Invalid;
none;
none;
submit data
108.159 C3 H8 O2 S C([C@...
6ZK A:301;
C:301;
Valid;
Valid;
none;
none;
submit data
499.362 C25 H19 Br N6 O c1cc(...
MG B:502;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LMK 2.4 Å EC: 2.7.11.22 STRUCTURE OF PHOPSHO-CDK2-CYCLIN A IN COMPLEX WITH AN ATP-CO INHIBITOR HOMO SAPIENS CDK2; CYCLIN A CELL CYCLE TRANSFERASE INHIBITOR COMPLEX
Ref.: EXPLICIT TREATMENT OF ACTIVE-SITE WATERS ENHANCES Q MECHANICAL/IMPLICIT SOLVENT SCORING: INHIBITION OF NEW PYRAZOLO[1,5-A]PYRIMIDINES. EUR J MED CHEM V. 126 1118 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 5LMK - 6ZK C25 H19 Br N6 O c1cc(cnc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5LMK - 6ZK C25 H19 Br N6 O c1cc(cnc1)....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4BCN Ki = 0.012 uM T9N C16 H14 N6 O S Cc1c(sc(n1....
2 4BCM Ki = 0.123 uM T7Z C21 H23 N7 O3 S2 Cc1ccc(cc1....
3 6GUE Kd = 4 nM FB8 C18 H21 N5 O2 S Cc1ncc(n1C....
4 5LQF - 4SP C18 H22 N6 O3 S c1cc(ccc1N....
5 4Y72 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
6 6GU2 Kd = 23 nM F9Z C21 H20 Cl N O5 CN1CC[C@@H....
7 5HQ0 ic50 = 10 nM LZ9 C17 H11 F3 N4 O2 c1cc(c(c(c....
8 4BCQ Ki = 0.147 uM TJF C21 H21 N7 O2 S Cc1c(sc(n1....
9 5LMK - 6ZK C25 H19 Br N6 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6ZK; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 6ZK 1 1
2 SCJ 0.698795 0.877193
3 6SC 0.533333 0.877193
4 2SC 0.489583 0.786885
5 SCZ 0.464646 0.779661
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LMK; Ligand: 6ZK; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5lmk.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6HMR GE5 25.5892
2 5WO4 B7V 34.6801
3 5WO4 B7V 34.6801
Pocket No.: 2; Query (leader) PDB : 5LMK; Ligand: 6ZK; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 5lmk.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3TKI S25 35.0168
2 4NW6 2NS 39.3939
3 2Z7R STU 39.7306
4 3RWP ABQ 44.1077
5 3RWP ABQ 44.1077
6 1XJD STU 46.8013
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