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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 = 35 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 1443 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 35 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN ic50 = 2222.1 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 ic50 = 66.6 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 1205 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 35 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN ic50 = 2222.1 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 ic50 = 66.6 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 1039 families.
1 3GK2 Kd = 2 mM 27A C13 H19 N5 S CN1CCN(CC1....
2 3CR4 Kd = 35 uM PNT C19 H24 N4 O2 c1cc(ccc1C....
3 5DKQ - 5D0 C25 H32 N4 O2 c1cc(ccc1C....
4 5DKN ic50 = 2222.1 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 ic50 = 66.6 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
Ligand no: 1; Ligand: PNT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PNT 1 1
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: 5
This union binding pocket(no: 1) in the query (biounit: 3cr4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2Z3H BLO None
2 2FXU BID 3.26087
3 4MRP GSH 4.34783
4 5C1M OLC 8.69565
5 5LX9 OLB 8.69565
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: 13
This union binding pocket(no: 3) in the query (biounit: 3cr4.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1Y7I SAL 5.59701
2 3KP6 SAL 7.6087
3 5LWY OLB 9.78261
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 10.8696
5 2Y69 CHD 16.3043
6 5ZCO CHD 16.4384
7 5Z84 CHD 16.4384
8 4URS C2E 21.7391
9 6GN6 MAL 23.913
10 4URX FK1 27.1739
11 6BVM EBV 27.1739
12 6BVK EAV 27.1739
13 6BVI EC4 27.1739
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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