Receptor
PDB id Resolution Class Description Source Keywords
1XDD 2.2 Å NON-ENZYME: IMMUNE X-RAY STRUCTURE OF LFA-1 I-DOMAIN IN COMPLEX WITH LFA703 AT RESOLUTION HOMO SAPIENS ROSSMANN FOLD I-DOMAIN IMMUNE SYSTEM
Ref.: IMPROVED LYMPHOCYTE FUNCTION-ASSOCIATED ANTIGEN-1 ( INHIBITION BY STATIN DERIVATIVES: MOLECULAR BASIS D BY X-RAY ANALYSIS AND MONITORING OF LFA-1 CONFORMAT CHANGES IN VITRO AND EX VIVO J.BIOL.CHEM. V. 279 46764 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AAY A:401;
B:501;
Valid;
Valid;
none;
none;
ic50 = 0.2 uM
603.788 C37 H49 N O6 CC[C@...
MG A:312;
B:312;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3E2M 2 Å NON-ENZYME: IMMUNE LFA-1 I DOMAIN BOUND TO INHIBITORS HOMO SAPIENS INTEGRIN I-DOMAIN LEUKOCYTE FUNCTION ASSOCIATED ANTIGEN-1 ALTERNATIVE SPLICING CALCIUM CELL ADHESION GLYCOPROTEINMAGNESIUM MEMBRANE POLYMORPHISM RECEPTOR TRANSMEMBRANE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIP OF ORTHO- AND META-PHENOL BASED LFA-1 ICAM INHIBITORS BIOORG.MED.CHEM.LETT. V. 18 5245 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 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....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 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....
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
Ligand no: 1; Ligand: AAY; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AAY 1 1
2 AB8 0.496552 0.830986
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3E2M; Ligand: E2M; 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: 3e2m.bio3) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3E2M; Ligand: E2M; 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: 3e2m.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3E2M; Ligand: E2M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3e2m.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3E2M; Ligand: E2M; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3e2m.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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