Receptor
PDB id Resolution Class Description Source Keywords
5N9C 1.16 Å NON-ENZYME: MOBILE ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-PP-[PROM-1]-OH HOMO SAPIENS PROLINE-RICH MOTIF ENA/VASP INHIBITOR ACTIN PROTEIN-PROTEINTERACTION CELL ADHESION
Ref.: DESIGNED NANOMOLAR SMALL-MOLECULE INHIBITORS OF ENA EVH1 INTERACTION IMPAIR INVASION AND EXTRAVASATION CANCER CELLS PROC.NATL.ACAD.SCI.USA 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE 2L5 PRO PRO 92B G:1;
F:1;
H:1;
M:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 14.1 uM
653.156 n/a Clc1c...
GOL A:202;
B:203;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
NO3 B:204;
A:203;
A:204;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.005 N O3 [N+](...
SO4 B:202;
A:201;
B:201;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6RCF 1.1 Å NON-ENZYME: MOBILE ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-[PROM-2]-[PROM-15]-OH HOMO SAPIENS PROLINE-RICH MOTIF ENA/VASP INHIBITOR ACTIN PROTEIN-PROTEINTERACTION CELL ADHESION
Ref.: DESIGNED NANOMOLAR SMALL-MOLECULE INHIBITORS OF ENA EVH1 INTERACTION IMPAIR INVASION AND EXTRAVASATION CANCER CELLS. PROC.NATL.ACAD.SCI.USA V. 117 29684 2020
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 68 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 7A5M Kd = 0.53 uM ACY 2L5 2L6 R0E MOH n/a n/a
3 6RD2 Kd = 0.33 uM THR GLU ASP GLU NLW K1N n/a n/a
4 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
5 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
6 6RCJ Kd = 0.47 uM K0H C36 H44 Cl N5 O7 CC[C@@H]1C....
7 7AKI - RJQ C35 H41 Cl N6 O6 CC(=O)N[C@....
8 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
9 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
10 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
11 6XXR - ACY 2L5 PRO PRO PRO PRO 2TL n/a n/a
12 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
13 6XVT - ACY 2L5 PRO PRO PRO PRO NME n/a n/a
14 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
15 6RCF Kd = 0.32 uM K0K C35 H42 Cl N5 O7 CC[C@@H]1C....
16 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
17 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 7A5M Kd = 0.53 uM ACY 2L5 2L6 R0E MOH n/a n/a
3 6RD2 Kd = 0.33 uM THR GLU ASP GLU NLW K1N n/a n/a
4 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
5 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
6 6RCJ Kd = 0.47 uM K0H C36 H44 Cl N5 O7 CC[C@@H]1C....
7 7AKI - RJQ C35 H41 Cl N6 O6 CC(=O)N[C@....
8 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
9 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
10 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
11 6XXR - ACY 2L5 PRO PRO PRO PRO 2TL n/a n/a
12 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
13 6XVT - ACY 2L5 PRO PRO PRO PRO NME n/a n/a
14 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
15 6RCF Kd = 0.32 uM K0K C35 H42 Cl N5 O7 CC[C@@H]1C....
16 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
17 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 7A5M Kd = 0.53 uM ACY 2L5 2L6 R0E MOH n/a n/a
3 6RD2 Kd = 0.33 uM THR GLU ASP GLU NLW K1N n/a n/a
4 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
5 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
6 6RCJ Kd = 0.47 uM K0H C36 H44 Cl N5 O7 CC[C@@H]1C....
7 7AKI - RJQ C35 H41 Cl N6 O6 CC(=O)N[C@....
8 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
9 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
10 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
11 6XXR - ACY 2L5 PRO PRO PRO PRO 2TL n/a n/a
12 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
13 6XVT - ACY 2L5 PRO PRO PRO PRO NME n/a n/a
14 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
15 6RCF Kd = 0.32 uM K0K C35 H42 Cl N5 O7 CC[C@@H]1C....
16 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
17 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE 2L5 PRO PRO 92B; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE 2L5 PRO PRO 92B 1 1
2 ACE 2L5 PRO PRO 92B NH2 0.869159 0.901639
3 ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW 0.633333 0.816901
4 ACY 2L5 PRO PRO PRO PRO NME 0.601852 0.822581
5 RJQ 0.578947 0.846154
6 EG5 0.574627 0.876923
7 8V2 0.566176 0.876923
8 ACY 2L5 PRO PRO PRO PRO 2TL 0.554622 0.8
9 8T5 0.528571 0.876923
10 8TB 0.482993 0.850746
11 K0K 0.479452 0.850746
12 8VK 0.473684 0.850746
13 K0H 0.466216 0.838235
14 THR GLU ASP GLU NLW K1N 0.461988 0.773333
15 ACY 2L5 2L6 R0E MOH 0.456954 0.826087
16 ACE PHE PRO PRO PRO PRO THR 0.418033 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE 2L5 PRO PRO 92B; Similar ligands found: 1
No: Ligand Similarity coefficient
1 PRO 2L5 ACY PRO 8SN 0.9580
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6RCF; Ligand: K0K; 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: 6rcf.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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