Receptor
PDB id Resolution Class Description Source Keywords
3CR4 2.15 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF BOVINE PNT,CA(2+)-S100B BOS TAURUS EF HAND ALPHA HELICAL METAL-BINDING NUCLEUS METAL BINDIN
Ref.: DIVALENT METAL ION COMPLEXES OF S100B IN THE ABSENC PRESENCE OF PENTAMIDINE. J.MOL.BIOL. V. 382 56 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA X:103;
X:104;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
PNT X:101;
X:102;
Valid;
Valid;
none;
none;
Kd = 53 uM
340.419 C19 H24 N4 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CR4 2.15 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF BOVINE PNT,CA(2+)-S100B BOS TAURUS EF HAND ALPHA HELICAL METAL-BINDING NUCLEUS METAL BINDIN
Ref.: DIVALENT METAL ION COMPLEXES OF S100B IN THE ABSENC PRESENCE OF PENTAMIDINE. J.MOL.BIOL. V. 382 56 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 53 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN Kd = 202.6 uM B7I C25 H28 N4 O2 c1cc(ccc1c....
5 3LK1 Kd = 55.2 uM JKE C7 H6 O2 S c1ccc(c(c1....
6 3GK4 Kd = 120 uM 53A C18 H20 N4 O5 S CCOC(=O)C1....
7 5DKR Kd = 6 uM 5CZ C22 H19 N5 O [H]/N=C(c1....
8 3HCM - S45 C13 H14 Cl N3 O c1cc(ccc1c....
9 3LK0 Kd = 696.9 uM Z80 C17 H19 Cl N2 S CN(C)CCCN1....
10 3CR5 Kd = 64 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
11 3GK1 Kd = 80 uM 32A C13 H17 N3 O2 S CCCCC#Cc1c....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 53 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN Kd = 202.6 uM B7I C25 H28 N4 O2 c1cc(ccc1c....
5 3LK1 Kd = 55.2 uM JKE C7 H6 O2 S c1ccc(c(c1....
6 3GK4 Kd = 120 uM 53A C18 H20 N4 O5 S CCOC(=O)C1....
7 5DKR Kd = 6 uM 5CZ C22 H19 N5 O [H]/N=C(c1....
8 3HCM - S45 C13 H14 Cl N3 O c1cc(ccc1c....
9 3LK0 Kd = 696.9 uM Z80 C17 H19 Cl N2 S CN(C)CCCN1....
10 3CR5 Kd = 64 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
11 3GK1 Kd = 80 uM 32A C13 H17 N3 O2 S CCCCC#Cc1c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 53 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN Kd = 202.6 uM B7I C25 H28 N4 O2 c1cc(ccc1c....
5 3LK1 Kd = 55.2 uM JKE C7 H6 O2 S c1ccc(c(c1....
6 3GK4 Kd = 120 uM 53A C18 H20 N4 O5 S CCOC(=O)C1....
7 5DKR Kd = 6 uM 5CZ C22 H19 N5 O [H]/N=C(c1....
8 3HCM - S45 C13 H14 Cl N3 O c1cc(ccc1c....
9 3LK0 Kd = 696.9 uM Z80 C17 H19 Cl N2 S CN(C)CCCN1....
10 3CR5 Kd = 64 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
11 3GK1 Kd = 80 uM 32A C13 H17 N3 O2 S CCCCC#Cc1c....
12 3KO0 - TFP C21 H24 F3 N3 S CN1CCN(CC1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PNT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PNT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PNT; 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 : 3CR4; Ligand: PNT; 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: 3cr4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CR4; Ligand: PNT; 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: 3cr4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3CR4; Ligand: PNT; 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: 3cr4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CR4; Ligand: PNT; 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: 3cr4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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