Receptor
PDB id Resolution Class Description Source Keywords
3lk0 2.04 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF BOVINE SC0067,CA(2+)-S100B BOS TAURUS EF HAND ALPHA HELICAL METAL-BINDING METAL BINDING PROTEIN
Ref.: IN VITRO SCREENING AND STRUCTURAL CHARACTERIZATION INHIBITORS OF THE S100B-P53 INTERACTION. INT J HIGH THROUGHPUT SCREEN V.2010 109 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:90;
A:91;
B:90;
B:91;
C:90;
C:91;
D:90;
D:91;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
Z80 B:92;
D:92;
 Valid;
Valid;
 none;
none;
 Kd = 696.9 uM
318.864 C17 H19 Cl N2 S CN(C)...
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: Z80; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Z80 1 1
2 P2Z 0.698113 0.916667
3 CXX 0.43662 0.84
4 TFP 0.409639 0.796296
Similar Ligands (3D)
Ligand no: 1; Ligand: Z80; Similar ligands found: 20
No: Ligand Similarity coefficient
1 IXX 0.9413
2 DSM 0.9268
3 TZ2 0.9237
4 AN1 0.9089
5 5JW 0.9068
6 5UV 0.8975
7 C1L 0.8925
8 5UU 0.8918
9 A0O 0.8914
10 RTZ 0.8828
11 C7H 0.8811
12 E2F 0.8809
13 5UX 0.8791
14 FO1 0.8761
15 PK3 0.8695
16 OX1 0.8692
17 C7N 0.8658
18 Y18 0.8637
19 2MQ 0.8632
20 RBF 0.8598
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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