Receptor
PDB id Resolution Class Description Source Keywords
5OTE 1.68 Å EC: 2.7.11.1 MRCK BETA IN COMPLEX WITH BDP-00008900 HOMO SAPIENS MYOTONIC DYSTROPHY KINASE-RELATED CDC42-BINDING KINASE METACELL INVASION TRANSFERASE
Ref.: DISCOVERY OF POTENT AND SELECTIVE MRCK INHIBITORS W THERAPEUTIC EFFECT ON SKIN CANCER. CANCER RES. V. 78 2096 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:503;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
AQE A:501;
 Valid;
 none;
 submit data
353.484 C19 H23 N5 S c1cnc...
CL A:502;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UAL 1.71 Å EC: 2.7.11.1 MRCK BETA IN COMPLEX WITH BDP00005290 HOMO SAPIENS MYOTONIC DYSTROPHY KINASE-RELATED CDC42-BINDING KINASE METACELL INVASION TRANSFERASE
Ref.: A NOVEL SMALL-MOLECULE MRCK INHIBITOR BLOCKS CANCER INVASION. CELL COMMUN. SIGNAL V. 12 54 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 5OTE - AQE C19 H23 N5 S c1cnc2c(c1....
2 4UAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4UAL Ki = 4 nM 3FV C17 H18 Cl N7 O c1ccnc(c1)....
4 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
5 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 101 families.
1 5OTE - AQE C19 H23 N5 S c1cnc2c(c1....
2 4UAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4UAL Ki = 4 nM 3FV C17 H18 Cl N7 O c1ccnc(c1)....
4 5OTF - AQ5 C20 H24 N6 c1cnc2c(c1....
5 3TKU ic50 = 1.92 uM M77 C14 H17 N3 O2 S c1cc2cnccc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 5OTE - AQE C19 H23 N5 S c1cnc2c(c1....
2 4UAK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 4UAL Ki = 4 nM 3FV C17 H18 Cl N7 O c1ccnc(c1)....
4 7JNT ic50 = 6.3 nM VFA C21 H18 N2 O3 COc1cccc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AQE; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AQE 1 1
2 AQ5 0.647727 0.907407
Similar Ligands (3D)
Ligand no: 1; Ligand: AQE; Similar ligands found: 1
No: Ligand Similarity coefficient
1 3FE 0.8961
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UAL; Ligand: 3FV; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4ual.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4CRL C1I 24.1379
2 1BYG STU 34.8921
3 6CMJ F6J 41.7445
Pocket No.: 2; Query (leader) PDB : 4UAL; Ligand: 3FV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ual.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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