Receptor
PDB id Resolution Class Description Source Keywords
5NCF 1.4 Å NON-ENZYME: MOBILE ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-[PROM-2]-[PROM-4]-OH HOMO SAPIENS PROLINE-RICH MOTIF ENA/VASP INHIBITOR ACTIN PROTEIN-PROTEINTERACTION CELL ADHESION
Ref.: A MODULAR TOOLKIT TO INHIBIT PROLINE-RICH MOTIF-MED PROTEIN-PROTEIN INTERACTIONS. PROC. NATL. ACAD. SCI. V. 112 5011 2015 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NO3 B:206;
B:205;
Invalid;
Invalid;
none;
none;
submit data
62.005 N O3 [N+](...
GOL B:203;
B:201;
B:202;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
8T5 B:204;
A:201;
Valid;
Valid;
none;
none;
Kd = 10 uM
692.201 C36 H42 Cl N5 O7 CC(=O...
SO4 A:203;
A:202;
Invalid;
Invalid;
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
5NCF 1.4 Å NON-ENZYME: MOBILE ENAH EVH1 IN COMPLEX WITH AC-[2-CL-F]-[PROM-2]-[PROM-4]-OH HOMO SAPIENS PROLINE-RICH MOTIF ENA/VASP INHIBITOR ACTIN PROTEIN-PROTEINTERACTION CELL ADHESION
Ref.: A MODULAR TOOLKIT TO INHIBIT PROLINE-RICH MOTIF-MED PROTEIN-PROTEIN INTERACTIONS. PROC. NATL. ACAD. SCI. V. 112 5011 2015 U.S.A.
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
3 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
4 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
5 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
6 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
7 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
8 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
9 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
10 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 56 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
3 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
4 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
5 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
6 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
7 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
8 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
9 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
10 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 1EVH Kd = 602 uM ACE PHE PRO PRO PRO PRO THR n/a n/a
2 5NBX - PRO 2L5 ACY PRO 8SN n/a n/a
3 5N9C Kd = 14.1 uM ACE 2L5 PRO PRO 92B n/a n/a
4 5NCG - 8TB C36 H42 Cl N5 O7 C[C@@H]1C[....
5 5NEG - 8VK C39 H48 Cl N5 O7 CC[C@@H]1C....
6 5ND0 - ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW n/a n/a
7 5NCF Kd = 10 uM 8T5 C36 H42 Cl N5 O7 CC(=O)N[C@....
8 5N9P - ACE 2L5 PRO PRO 92B NH2 n/a n/a
9 5NDU - 8V2 C36 H42 Cl N5 O7 CC(=O)N[C@....
10 5NCP - EG5 C35 H40 Cl N5 O7 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8T5; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 8T5 1 1
2 EG5 0.890756 1
3 8V2 0.75969 0.910448
4 8TB 0.705882 0.969697
5 8VK 0.641379 0.884058
6 ACE 2L5 PRO PRO 92B 0.528571 0.876923
7 ACE 2L5 PRO PRO 92B NH2 0.528571 0.876923
8 ACE 2L5 PRO PRO 8TQ THR GLU ASP GLU NLW 0.455056 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5NCF; Ligand: 8T5; 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: 5ncf.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5NCF; Ligand: 8T5; 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: 5ncf.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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