Receptor
PDB id Resolution Class Description Source Keywords
6ES0 2.38 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN RIPK2 IN COM THE ACTIVATION LOOP TARGETING INHIBITOR CS-R35 HOMO SAPIENS KINASE INHIBITOR TRANSFERASE
Ref.: ACTIVATION LOOP TARGETING STRATEGY FOR DESIGN OF RECEPTOR-INTERACTING PROTEIN KINASE 2 (RIPK2) INHIB BIOORG. MED. CHEM. LETT. V. 28 577 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BW8 A:401;
B:401;
 Valid;
Valid;
 none;
none;
 ic50 = 2.26 uM
488.464 C22 H18 F2 N4 O5 S CNC(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ES0 2.38 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF HUMAN RIPK2 IN COM THE ACTIVATION LOOP TARGETING INHIBITOR CS-R35 HOMO SAPIENS KINASE INHIBITOR TRANSFERASE
Ref.: ACTIVATION LOOP TARGETING STRATEGY FOR DESIGN OF RECEPTOR-INTERACTING PROTEIN KINASE 2 (RIPK2) INHIB BIOORG. MED. CHEM. LETT. V. 28 577 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 6ES0 ic50 = 2.26 uM BW8 C22 H18 F2 N4 O5 S CNC(=O)c1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 6ES0 ic50 = 2.26 uM BW8 C22 H18 F2 N4 O5 S CNC(=O)c1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 6ES0 ic50 = 2.26 uM BW8 C22 H18 F2 N4 O5 S CNC(=O)c1c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BW8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BW8 1 1
2 919 0.448 0.636364
3 BAX 0.409091 0.790323
Similar Ligands (3D)
Ligand no: 1; Ligand: BW8; 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 : 6ES0; Ligand: BW8; Similar sites found with APoc: 17
This union binding pocket(no: 1) in the query (biounit: 6es0.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3VHE 42Q 21.4511
2 6TU9 0LI 34.6405
3 6TU9 0LI 34.6405
4 1OPK P16 39.1167
5 4ASE AV9 40.0631
6 4U0I 0LI 40.6349
7 6NSP L0P 41.0774
8 6GQJ F82 41.9558
9 6GQJ F82 41.9558
10 6N33 622 42.2713
11 3IOK 1P6 42.492
12 1JPA ANP 42.6282
13 6KZD DZ6 43.5897
14 4P5Z Q7M 44.4795
15 4TWP AXI 45.7565
16 4TWP AXI 45.7565
17 2OFV 242 48.7365
Pocket No.: 2; Query (leader) PDB : 6ES0; Ligand: BW8; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 6es0.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1O9U ADZ 33.3333
2 6TU9 0LI 34.6405
3 6TU9 0LI 34.6405
4 4ASE AV9 40.0631
5 4U0I 0LI 40.6349
6 6NSP L0P 41.0774
7 6GQJ F82 41.9558
8 6GQJ F82 41.9558
9 6N33 622 42.2713
10 3IOK 1P6 42.492
11 1JPA ANP 42.6282
12 5MJA 7O3 43.2787
13 4TWP AXI 45.7565
14 4TWP AXI 45.7565
15 2OFV 242 48.7365
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