Receptor
PDB id Resolution Class Description Source Keywords
4XW2 2 Å NON-ENZYME: OTHER STRUCTURAL BASIS FOR SIMVASTATIN COMPETITIVE ANTAGONISM OF C RECEPTOR 3 HOMO SAPIENS IMMUNE SYSTEM COMPLEMENT RECEPTOR 3 ROSSMANN FOLD INTEGRISTATIN PROTEIN-INHIBITOR COMPLEX MAC-1 I DOMAIN VWA
Ref.: STRUCTURAL BASIS FOR SIMVASTATIN COMPETITIVE ANTAGO COMPLEMENT RECEPTOR 3. J.BIOL.CHEM. V. 291 16963 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:401;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
SIM A:402;
 Valid;
 none;
 submit data
436.582 C25 H40 O6 CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XW2 2 Å NON-ENZYME: OTHER STRUCTURAL BASIS FOR SIMVASTATIN COMPETITIVE ANTAGONISM OF C RECEPTOR 3 HOMO SAPIENS IMMUNE SYSTEM COMPLEMENT RECEPTOR 3 ROSSMANN FOLD INTEGRISTATIN PROTEIN-INHIBITOR COMPLEX MAC-1 I DOMAIN VWA
Ref.: STRUCTURAL BASIS FOR SIMVASTATIN COMPETITIVE ANTAGO COMPLEMENT RECEPTOR 3. J.BIOL.CHEM. V. 291 16963 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4XW2 - SIM C25 H40 O6 CCC(C)(C)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4XW2 - SIM C25 H40 O6 CCC(C)(C)C....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 1XDD ic50 = 0.2 uM AAY C37 H49 N O6 CC[C@H](C)....
2 3F78 - ICF C3 H2 Cl F5 O [C@H](C(F)....
3 1XUO ic50 = 69 nM LA1 C33 H36 N4 O3 CC(C)C[C@H....
4 3M6F - BJZ C26 H19 Cl2 N5 O4 CN1C(=O)N(....
5 1RD4 Kd = 18.3 nM L08 C25 H26 N4 O4 S CCOc1ccccc....
6 1XDG ic50 = 0.05 uM AB8 C34 H48 N2 O7 CC[C@H](C)....
7 2O7N ic50 = 15 nM 2O7 C22 H15 Cl2 N3 O c1cc(ccc1C....
8 3E2M ic50 = 0.4 nM E2M C29 H29 F6 N O5 S c1ccc(c(c1....
9 3BQM Ki = 2 nM BQM C21 H18 F6 N2 O2 S c1cc(cc(c1....
10 2ICA ic50 = 20 nM 2IC C26 H20 Cl2 N4 O4 S CN1C(=O)N(....
11 3BQN ic50 = 2.5 nM BQN C27 H22 F6 N2 O3 S c1ccc(c(c1....
12 4XW2 - SIM C25 H40 O6 CCC(C)(C)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SIM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 SIM 1 1
2 LVA 0.741176 0.930233
3 MJA 0.611765 0.860465
4 114 0.541667 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: SIM; 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 : 4XW2; Ligand: SIM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4xw2.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
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