Receptor
PDB id Resolution Class Description Source Keywords
1EVH 1.8 Å NON-ENZYME: MOBILE EVH1 DOMAIN FROM MURINE ENABLED IN COMPLEX WITH ACTA PEPTIDE MUS MUSCULUS MOLECULAR RECOGNITION ACTIN DYNAMICS CONTRACTILE PROTEIN
Ref.: STRUCTURE OF THE ENABLED/VASP HOMOLOGY 1 DOMAIN-PEPTIDE COMPLEX: A KEY COMPONENT IN THE SPATIAL CONTROL OF ACTIN ASSEMBLY. CELL(CAMBRIDGE,MASS.) V. 97 471 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PHE PRO PRO PRO PRO THR B:1000;
 Valid;
 none;
 Kd = 602 uM
579.698 n/a O=C(N...
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 PHE PRO PRO PRO PRO THR; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE PRO PRO PRO PRO THR 1 1
2 ACY 2L5 PRO PRO PRO PRO NME 0.536842 0.836364
3 ACY 2L5 PRO PRO PRO PRO 2TL 0.490566 0.779661
4 ZPR 0.488636 0.788462
5 PRO PRO PRO PRO PRO PRO LEU PRO PRO 0.480392 0.796296
6 ALA PRO PRO ALA 0.475 0.875
7 01B PRO PRO ALA NH2 0.469388 0.789474
8 THR PRO PRO SER PRO PHE 0.466667 0.762712
9 ACE PHE HIS PRO ALA NH2 0.428571 0.803571
10 PRO PRO PRO VAL PRO PRO TYR SER ALA GLY 0.427184 0.792453
11 PRO PRO PRO PRO PRO PRO PRO PRO 0.425287 0.82
12 PRO PRO PRO PRO PRO PRO PRO PRO PRO 0.425287 0.82
13 MIN 0.42 0.759259
14 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.419355 0.789474
15 ACE 2L5 PRO PRO 92B 0.418033 0.793103
16 ACE 2L5 PRO PRO 92B NH2 0.418033 0.793103
17 ACE PRO ALA PRO PHE 0.411765 0.867925
18 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.41 0.763636
19 AZL 0.40367 0.693548
20 LYS THR PHE PRO PRO THR GLU PRO LYS 0.402985 0.737705
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE PRO PRO PRO PRO THR; 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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