Receptor
PDB id Resolution Class Description Source Keywords
3KO0 2.3 Å NON-ENZYME: OTHER STRUCTURE OF THE TFP-CA2+-BOUND ACTIVATED FORM OF THE S100A4 METASTASIS FACTOR HOMO SAPIENS MTS1 S100A4 TFP CA2+ OLIGOMERIZATION ACETYLATION CALCIBINDING PROTEIN
Ref.: PHENOTHIAZINES INHIBIT S100A4 FUNCTION BY INDUCING OLIGOMERIZATION. PROC.NATL.ACAD.SCI.USA V. 107 8605 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
A:302;
B:301;
B:302;
C:301;
C:302;
D:301;
D:302;
E:301;
E:302;
F:301;
F:302;
G:301;
G:302;
H:301;
H:302;
I:301;
I:302;
J:301;
J:302;
K:301;
K:302;
L:301;
L:302;
M:301;
M:302;
N:301;
N:302;
O:301;
O:302;
P:301;
P:302;
Q:301;
Q:302;
R:301;
R:302;
S:301;
S:302;
T:301;
T:302;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
TFP A:201;
A:202;
B:201;
B:202;
C:201;
C:202;
D:201;
D:202;
E:201;
E:202;
F:201;
F:202;
G:201;
G:202;
H:201;
H:202;
I:201;
I:202;
J:201;
J:202;
K:201;
K:202;
L:201;
L:202;
M:201;
M:202;
N:201;
N:202;
O:201;
O:202;
P:201;
P:202;
Q:201;
Q:202;
R:201;
R:202;
S:201;
S:202;
T:201;
T:202;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
407.496 C21 H24 F3 N3 S CN1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KO0 2.3 Å NON-ENZYME: OTHER STRUCTURE OF THE TFP-CA2+-BOUND ACTIVATED FORM OF THE S100A4 METASTASIS FACTOR HOMO SAPIENS MTS1 S100A4 TFP CA2+ OLIGOMERIZATION ACETYLATION CALCIBINDING PROTEIN
Ref.: PHENOTHIAZINES INHIBIT S100A4 FUNCTION BY INDUCING OLIGOMERIZATION. PROC.NATL.ACAD.SCI.USA V. 107 8605 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3KO0 - TFP C21 H24 F3 N3 S CN1CCN(CC1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3KO0 - TFP C21 H24 F3 N3 S CN1CCN(CC1....
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: TFP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TFP 1 1
2 Z80 0.409639 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KO0; Ligand: TFP; 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: 3ko0.bio6) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3KO0; Ligand: TFP; 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: 3ko0.bio6) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3KO0; Ligand: TFP; 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: 3ko0.bio6) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KO0; Ligand: TFP; 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: 3ko0.bio6) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ko0.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ko0.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ko0.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ko0.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3ko0.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3ko0.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 3ko0.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3ko0.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 3ko0.bio8) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 3ko0.bio8) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 3ko0.bio8) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 3ko0.bio8) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 3ko0.bio5) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 3ko0.bio5) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 3ko0.bio5) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 3ko0.bio5) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 3ko0.bio10) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 3ko0.bio10) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 3ko0.bio10) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 3ko0.bio10) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 25; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 25) in the query (biounit: 3ko0.bio9) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 26; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 26) in the query (biounit: 3ko0.bio9) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 27; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 27) in the query (biounit: 3ko0.bio9) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 28; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 28) in the query (biounit: 3ko0.bio9) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 29; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 29) in the query (biounit: 3ko0.bio4) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 30; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 30) in the query (biounit: 3ko0.bio4) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 31; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 31) in the query (biounit: 3ko0.bio4) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 32; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 32) in the query (biounit: 3ko0.bio4) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 33; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 33) in the query (biounit: 3ko0.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 34; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 34) in the query (biounit: 3ko0.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 35; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 35) in the query (biounit: 3ko0.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 36; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 36) in the query (biounit: 3ko0.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 37; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 37) in the query (biounit: 3ko0.bio7) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 38; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 38) in the query (biounit: 3ko0.bio7) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 39; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 39) in the query (biounit: 3ko0.bio7) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 40; Query (leader) PDB : 3KO0; Ligand: TFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 40) in the query (biounit: 3ko0.bio7) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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