Receptor
PDB id Resolution Class Description Source Keywords
4gw8 2 Å EC: 2.7.11.1 HUMAN PROTO-ONCOGENE SERINE THREONINE KINASE (PIM1) IN COMPL CONSENSUS PEPTIDE AND LEUCETTINE L41 HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE CELL CYCLE CELL MEMBRANE
Ref.: SELECTIVITY, COCRYSTAL STRUCTURES, AND NEUROPROTECT PROPERTIES OF LEUCETTINES, A FAMILY OF PROTEIN KINA INHIBITORS DERIVED FROM THE MARINE SPONGE ALKALOID LEUCETTAMINE B. J.MED.CHEM. V. 55 9312 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3RA A:401;
Valid;
none;
ic50 = 0.88 uM
307.303 C17 H13 N3 O3 c1ccc...
EDO A:402;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CY2 2.01 Å EC: 2.7.11.1 CRYSTAL STRUCTURE OF HUMAN PROTO-ONCOGENE SERINE THREONINE K (PIM1) IN COMPLEX WITH A CONSENSUS PEPTIDE AND A BETA CARBOL IGAND II HOMO SAPIENS ONCOGENE KINASE SERINE-THREONINE PIM1 STRUCTURAL GENOMICCONSORTIUM SGC ALTERNATIVE INITIATION ATP-BINDING MANGAMEMBRANE METAL-BINDING NUCLEOTIDE-BINDING NUCLEUS PHOSPHOPROTEIN PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KITRANSFERASE HOST-VIRUS INTERACTION VIRAL IMMUNOEVASION VVIRULENCE
Ref.: 7,8-DICHLORO-1-OXO-BETA-CARBOLINES AS A VERSATILE S FOR THE DEVELOPMENT OF POTENT AND SELECTIVE KINASE INHIBITORS WITH UNUSUAL BINDING MODES J.MED.CHEM. V. 55 403 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 133 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 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 101 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 70 families.
1 3JPV ic50 = 0.12 uM 1DR C15 H10 N2 O c1ccc2c(c1....
2 4JX7 ic50 = 123 nM 1N6 C20 H21 F3 N6 O c1cc(cc(c1....
3 3CY2 ic50 = 60 nM MB9 C17 H17 Cl N4 O Cn1c2cc(cc....
4 3CXW - 7CP C18 H18 Cl2 N4 O Cn1c2c(ccc....
5 4GW8 ic50 = 0.88 uM 3RA C17 H13 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3RA; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3RA 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3RA; Similar ligands found: 17
No: Ligand Similarity coefficient
1 L0F 0.9088
2 CK6 0.9024
3 2HW 0.8972
4 S1Z 0.8961
5 1BJ 0.8822
6 1B6 0.8779
7 CK7 0.8751
8 AMP 0.8725
9 JET 0.8720
10 RC0 0.8664
11 61Y 0.8643
12 1OA 0.8622
13 YM7 0.8608
14 35X 0.8596
15 2J6 0.8594
16 362 0.8556
17 9IP 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CY2; Ligand: MB9; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 3cy2.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2BPM 529 35.9223
2 2BPM 529 35.9223
3 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 37.8981
4 2JDR L20 37.8981
5 2GU8 796 40.1274
6 2JLD AG1 40.4459
7 2JLD AG1 40.4459
8 2JLD AG1 40.4459
9 2JLD AG1 40.4459
10 5IZF 6J9 AZ1 DAR ACA DAR NH2 44.2675
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