Receptor
PDB id Resolution Class Description Source Keywords
6XXR 1.48 Å NON-ENZYME: MOBILE ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-PPPPTEDEA-NH2 HOMO SAPIENS PROLINE-RICH MOTIF ACTA ENA/VASP INHIBITOR ACTIN PROTEININTERACTION 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 B:201;
A:202;
A:203;
A:201;
B:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
62.005 N O3 [N+](...
ACY 2L5 PRO PRO PRO PRO 2TL G:1;
F:1;
 Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.02;
Atoms found LESS than expected: % Diff = 0.039;
 submit data
715.248 n/a Clc1c...
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: ACY 2L5 PRO PRO PRO PRO 2TL; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ACY 2L5 PRO PRO PRO PRO 2TL 1 1
2 ACY 2L5 PRO PRO PRO PRO NME 0.775281 0.9
3 ACE 2L5 PRO PRO 92B 0.554622 0.8
4 ACE 2L5 PRO PRO 92B NH2 0.541667 0.828125
5 ACE PHE PRO PRO PRO PRO THR 0.490566 0.779661
6 01B PRO PRO ALA NH2 0.485714 0.796875
7 ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW 0.464968 0.830986
8 THR PRO PRO SER PRO PHE 0.443478 0.8
9 ACE TYR PRO ILE GLN GLU THR 0.41791 0.776119
10 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.405405 0.78125
Similar Ligands (3D)
Ligand no: 1; Ligand: ACY 2L5 PRO PRO PRO PRO 2TL; 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 : 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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