Receptor
PDB id Resolution Class Description Source Keywords
5FOT 1.19 Å EC: 3.-.-.- HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTU TETRAPEPTIDE PYROCOCCUS FURIOSUS HYDROLASE FXXA MOTIF RECOMBINASE
Ref.: STRUCTURE ACTIVITY RELATIONSHIP OF THE PEPTIDE BIND MEDIATING THE RAD51:BRCA2 PROTEIN-PROTEIN INTERACTI FEBS LETT. V. 590 1094 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1350;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
ACE PHE HIS THR ABA NH2 C:0;
 Valid;
 none;
 Kd = 680 uM
530.606 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FOW 1.8 Å EC: 3.-.-.- HUMANISED MONOMERIC RADA IN COMPLEX WITH WHTA TETRAPEPTIDE PYROCOCCUS FURIOSUS (STRAIN ATCC 435873638 / JCM 8422 / VC1) HYDROLASE RADA FXXA MOTIF RECOMBINASE
Ref.: STRUCTURE ACTIVITY RELATIONSHIP OF THE PEPTIDE BIND MEDIATING THE RAD51:BRCA2 PROTEIN-PROTEIN INTERACTI FEBS LETT. V. 590 1094 2016
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5FOV Kd = 1590 uM ACE PHE HIS THR GLY NH2 n/a n/a
2 4D6P - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 5J4K - 6FZ C10 H10 O2 c1ccc2c(c1....
4 5FOU Kd = 113 uM ACE PHE HIS PRO ALA NH2 n/a n/a
5 4B34 Kd = 0.73 mM ABV C7 H6 N2 S c1ccc2c(c1....
6 4B32 Kd = 0.46 mM 03V C10 H8 O c1ccc2cc(c....
7 4B3C Kd = 1.9 mM 5H1 C8 H7 N O c1cc2c(cc[....
8 5FOW Kd = 93 uM ACE TRP HIS THR ALA NH2 NH2 n/a n/a
9 4B33 Kd = 0.43 mM 1NP C10 H8 O c1ccc2c(c1....
10 4B2I Kd = 1 mM LZ1 C7 H6 N2 c1ccc2c(c1....
11 4B35 Kd = 1.3 mM 4ME C10 H9 N O2 COC(=O)c1c....
12 4B2L Kd = 0.57 mM TR7 C12 H14 N2 O2 COC(=O)[C@....
13 4UQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5FOT Kd = 680 uM ACE PHE HIS THR ABA NH2 n/a n/a
15 5FOX Kd = 675 uM ACE PHE HIS ALA ALA NH2 n/a n/a
16 4B3D Kd = 2.1 mM 5MI C9 H9 N Cc1ccc2c(c....
17 5J4H - 1F1 C9 H7 N O2 c1cc(cc2c1....
18 4B3B Kd = 250 uM ACE PHE HIS THR ALA NH2 n/a n/a
19 5FPK - ACE PHE ALA THR ALA NH2 n/a n/a
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5FOV Kd = 1590 uM ACE PHE HIS THR GLY NH2 n/a n/a
2 4D6P - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 5J4K - 6FZ C10 H10 O2 c1ccc2c(c1....
4 5FOU Kd = 113 uM ACE PHE HIS PRO ALA NH2 n/a n/a
5 4B34 Kd = 0.73 mM ABV C7 H6 N2 S c1ccc2c(c1....
6 4B32 Kd = 0.46 mM 03V C10 H8 O c1ccc2cc(c....
7 4B3C Kd = 1.9 mM 5H1 C8 H7 N O c1cc2c(cc[....
8 5FOW Kd = 93 uM ACE TRP HIS THR ALA NH2 NH2 n/a n/a
9 4B33 Kd = 0.43 mM 1NP C10 H8 O c1ccc2c(c1....
10 4B2I Kd = 1 mM LZ1 C7 H6 N2 c1ccc2c(c1....
11 4B35 Kd = 1.3 mM 4ME C10 H9 N O2 COC(=O)c1c....
12 4B2L Kd = 0.57 mM TR7 C12 H14 N2 O2 COC(=O)[C@....
13 4UQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5FOT Kd = 680 uM ACE PHE HIS THR ABA NH2 n/a n/a
15 5FOX Kd = 675 uM ACE PHE HIS ALA ALA NH2 n/a n/a
16 4B3D Kd = 2.1 mM 5MI C9 H9 N Cc1ccc2c(c....
17 5J4H - 1F1 C9 H7 N O2 c1cc(cc2c1....
18 4B3B Kd = 250 uM ACE PHE HIS THR ALA NH2 n/a n/a
19 5FPK - ACE PHE ALA THR ALA NH2 n/a n/a
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5FOV Kd = 1590 uM ACE PHE HIS THR GLY NH2 n/a n/a
2 4D6P - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 5J4K - 6FZ C10 H10 O2 c1ccc2c(c1....
4 5FOU Kd = 113 uM ACE PHE HIS PRO ALA NH2 n/a n/a
5 4B34 Kd = 0.73 mM ABV C7 H6 N2 S c1ccc2c(c1....
6 4B32 Kd = 0.46 mM 03V C10 H8 O c1ccc2cc(c....
7 4B3C Kd = 1.9 mM 5H1 C8 H7 N O c1cc2c(cc[....
8 5FOW Kd = 93 uM ACE TRP HIS THR ALA NH2 NH2 n/a n/a
9 4B33 Kd = 0.43 mM 1NP C10 H8 O c1ccc2c(c1....
10 4B2I Kd = 1 mM LZ1 C7 H6 N2 c1ccc2c(c1....
11 4B35 Kd = 1.3 mM 4ME C10 H9 N O2 COC(=O)c1c....
12 4B2L Kd = 0.57 mM TR7 C12 H14 N2 O2 COC(=O)[C@....
13 4UQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 5FOT Kd = 680 uM ACE PHE HIS THR ABA NH2 n/a n/a
15 5FOX Kd = 675 uM ACE PHE HIS ALA ALA NH2 n/a n/a
16 4B3D Kd = 2.1 mM 5MI C9 H9 N Cc1ccc2c(c....
17 5J4H - 1F1 C9 H7 N O2 c1cc(cc2c1....
18 4B3B Kd = 250 uM ACE PHE HIS THR ALA NH2 n/a n/a
19 5FPK - ACE PHE ALA THR ALA NH2 n/a n/a
20 2FPK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1T4G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
22 2FPL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
23 2FPM - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
24 2I1Q - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
25 3NTU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
26 2F1J - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 3FYH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1XU4 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 3EW9 - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
30 3EWA - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 3ETL - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 2GDJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE PHE HIS THR ABA NH2; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE HIS THR ABA NH2 1 1
2 ACE PHE HIS THR ALA NH2 0.823529 0.98
3 ACE PHE HIS ALA ALA NH2 0.655556 0.86
4 ACE TRP HIS THR ALA NH2 NH2 0.556604 0.960784
5 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.528455 0.830508
6 ACE PHE ALA THR ALA NH2 0.527473 0.76
7 ACE PHE HIS PRO ALA NH2 0.513761 0.693548
8 VAL VAL SER HIS PHE ASN ASP 0.508772 0.824561
9 HIS ILE PHE SER 0.47619 0.843137
10 PHE SER GLN HIS LYS THR SER TPO ILE 0.457143 0.720588
11 SER ILE ILE GLN PHE GLU HIS LEU 0.456 0.813559
12 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.453846 0.816667
13 ARG ARG GLU VAL HIS THR TYR TYR 0.440298 0.716418
14 ALA LYS PHE ARG HIS ASP 0.434426 0.68254
15 BOC HIS PRO PHE HIS STA LEU PHE 0.433824 0.676056
16 ACE LEU HIS SER TPO ALA NH2 0.433628 0.734375
17 DHI PRO PHE HIS LEU LEU VAL TYR 0.433566 0.661765
18 ALA PHE THR SER 0.43299 0.698113
19 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.429907 0.678571
20 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.425676 0.676923
21 ALA HIS HIS ALA 0.419355 0.82
22 HIS SER LEU PHE HIS PUK THR PRO 0.417808 0.695652
23 ALA HIS HIS 0.417582 0.803922
24 ILE ASN PHE ASP PHE ASN THR ILE 0.414414 0.763636
25 SER LEU PHE HIS 22G THR PRO 0.412162 0.676056
26 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.409722 0.685714
27 PHE CYS HIS PRO GLN ASN THR NH2 0.408759 0.712121
28 BOC HIS PRO PHE HIS LOV ILE HIS 0.408163 0.625
29 ACE ASN TRP GLU THR PHE 0.408 0.839286
30 VAL TYR ILE HIS PRO PHE 0.408 0.69697
31 SER LEU PHE ASN THR VAL ALA THR LEU 0.406504 0.655172
32 ALA GLU THR PHE 0.405941 0.716981
33 ALA SER ASN GLU HIS MET GLU THR MET 0.404762 0.730159
34 SER HIS PHE ASN GLU TYR GLU 0.40458 0.754098
35 SER GLY ILE PHE LEU GLU THR SER 0.401709 0.661017
36 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.401515 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE HIS THR ABA NH2; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ACE PHE HIS THR GLY NH2 0.8915
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback