Receptor
PDB id Resolution Class Description Source Keywords
6O5G 1.89 Å NON-ENZYME: BINDING CALMODULIN IN COMPLEX WITH ISOMALBRANCHEAMIDE D HOMO SAPIENS EF HAND METAL BINDING PROTEIN
Ref.: PERTURBATION OF THE INTERACTIONS OF CALMODULIN WITH USING A NATURAL PRODUCT CHEMICAL PROBE. PROC.NATL.ACAD.SCI.USA V. 116 15895 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:204;
A:205;
A:203;
A:202;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
ZN A:206;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
LMJ A:201;
 Valid;
 none;
 Kd = 2 uM
448.784 C21 H23 Br Cl N3 O CC1(c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1L7Z 2.3 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CA2+/CALMODULIN COMPLEXED WITH MYRISTOYLATED CAP-23/NAP-22 PEPTIDE HOMO SAPIENS CALMODULIN MYRISTOYLATION PROTEIN-PROTEIN INTERACTION RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE RSGI STRUCTURAL GENOMICS METAL BINDING PROTEIN/PROTEIN BINDING COMPLEX
Ref.: CRYSTAL STRUCTURE OF A MYRISTOYLATED CAP-23/NAP-22 N-TERMINAL DOMAIN COMPLEXED WITH CA2+/CALMODULIN EMBO J. V. 23 712 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 3IF7 Kd = 61 nM SPU C23 H50 N2 O5 P CCCCCCCCCC....
2 1QIW Kd = 18 nM DPD C34 H48 N2 O2 CCCCOc1ccc....
3 1LIN - TFP C21 H24 F3 N3 S CN1CCN(CC1....
4 1L7Z Kd = 3 nM GLY GLY LYS LEU SER LYS LYS LYS LYS MYR n/a n/a
5 6OS4 - 5U0 C19 H33 N O2 S CC(=CCC/C(....
6 1CTR - TFP C21 H24 F3 N3 S CN1CCN(CC1....
7 1XA5 Kd = 316 nM KAR C46 H56 Cl N5 O7 CC[C@@]1(C....
8 6O5G Kd = 2 uM LMJ C21 H23 Br Cl N3 O CC1(c2c(c3....
9 6EEB Kd = 5 uM J6P C21 H23 Cl2 N3 O CC1(c2c(c3....
10 6M7H - KN9 C26 H29 Cl N2 O4 S CN(C/C=C/c....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 3IF7 Kd = 61 nM SPU C23 H50 N2 O5 P CCCCCCCCCC....
2 1QIW Kd = 18 nM DPD C34 H48 N2 O2 CCCCOc1ccc....
3 1LIN - TFP C21 H24 F3 N3 S CN1CCN(CC1....
4 1L7Z Kd = 3 nM GLY GLY LYS LEU SER LYS LYS LYS LYS MYR n/a n/a
5 6OS4 - 5U0 C19 H33 N O2 S CC(=CCC/C(....
6 1CTR - TFP C21 H24 F3 N3 S CN1CCN(CC1....
7 1XA5 Kd = 316 nM KAR C46 H56 Cl N5 O7 CC[C@@]1(C....
8 6O5G Kd = 2 uM LMJ C21 H23 Br Cl N3 O CC1(c2c(c3....
9 6EEB Kd = 5 uM J6P C21 H23 Cl2 N3 O CC1(c2c(c3....
10 6M7H - KN9 C26 H29 Cl N2 O4 S CN(C/C=C/c....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 1DTL - BEP C24 H34 N2 O CC(C)COC[C....
2 3IF7 Kd = 61 nM SPU C23 H50 N2 O5 P CCCCCCCCCC....
3 1QIW Kd = 18 nM DPD C34 H48 N2 O2 CCCCOc1ccc....
4 1LIN - TFP C21 H24 F3 N3 S CN1CCN(CC1....
5 1L7Z Kd = 3 nM GLY GLY LYS LEU SER LYS LYS LYS LYS MYR n/a n/a
6 6OS4 - 5U0 C19 H33 N O2 S CC(=CCC/C(....
7 1CTR - TFP C21 H24 F3 N3 S CN1CCN(CC1....
8 1XA5 Kd = 316 nM KAR C46 H56 Cl N5 O7 CC[C@@]1(C....
9 6O5G Kd = 2 uM LMJ C21 H23 Br Cl N3 O CC1(c2c(c3....
10 6EEB Kd = 5 uM J6P C21 H23 Cl2 N3 O CC1(c2c(c3....
11 6M7H - KN9 C26 H29 Cl N2 O4 S CN(C/C=C/c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LMJ; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 LMJ 1 1
2 J6P 0.807229 0.983333
3 MB5 0.707865 0.966667
4 OZA 0.688889 0.966667
5 IM7 0.677778 0.966667
6 PM7 0.637363 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: LMJ; Similar ligands found: 2
No: Ligand Similarity coefficient
1 SO4 MB5 0.9456
2 OZ4 0.8797
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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