Receptor
PDB id Resolution Class Description Source Keywords
3f7u 2 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF SOLUBLE DOMAIN OF CA4 IN COMPLEX WITH S MOLECULE. HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSCELL MEMBRANE DISEASE MUTATION GLYCOPROTEIN GPI-ANCHOR LIPOPROTEIN LYASE MEMBRANE METAL-BINDING RETINITIS PIGMSENSORY TRANSDUCTION VISION ZINC
Ref.: THIOETHER BENZENESULFONAMIDE INHIBITORS OF CARBONIC ANHYDRASES II AND IV: STRUCTURE-BASED DRUG DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION. BIOORG.MED.CHEM. V. 18 3307 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AG4 A:265;
B:266;
C:267;
D:268;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 246 nM
381.47 C16 H19 N3 O4 S2 COCCC...
ZN A:260;
B:261;
C:262;
D:263;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FW3 1.72 Å EC: 4.2.1.1 CRYSTAL STRUCTURE OF SOLUBLE DOMAIN OF CA4 IN COMPLEX WITH D HOMO SAPIENS STRUCTURE-BASED DRUG DESIGN. SMALL MOLECULE COMPLEX. CO-CRYSMEMBRANE DISEASE MUTATION GLYCOPROTEIN GPI-ANCHOR LIPOPLYASE MEMBRANE METAL-BINDING POLYMORPHISM RETINITIS PIGSENSORY TRANSDUCTION VISION ZINC
Ref.: THIOETHER BENZENESULFONAMIDE INHIBITORS OF CARBONIC ANHYDRASES II AND IV: STRUCTURE-BASED DRUG DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION. BIOORG.MED.CHEM. V. 18 3307 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
3 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
3 3F7B ic50 = 64 nM AG5 C20 H19 N3 O3 S2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3F7U ic50 = 246 nM AG4 C16 H19 N3 O4 S2 COCCCNC(=O....
2 3FW3 ic50 = 43 nM ETS C10 H16 N2 O4 S3 CCN[C@H]1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AG4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AG4 1 1
2 AG5 0.666667 0.821918
Similar Ligands (3D)
Ligand no: 1; Ligand: AG4; 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 : 3FW3; Ligand: GLC; 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: 3fw3.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3FW3; Ligand: ETS; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 3fw3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4TWL ASC 44.7154
Pocket No.: 3; Query (leader) PDB : 3FW3; Ligand: ETS; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 3fw3.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4TWL ASC 44.7154
2 4TWL ASC 44.7154
3 4TWL ASC 44.7154
4 4TWL ASC 44.7154
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