Receptor
PDB id Resolution Class Description Source Keywords
5FOU 1.5 Å EC: 3.-.-.- HUMANISED MONOMERIC RADA IN COMPLEX WITH FHPA TETRAPEPTIDE PYROCOCCUS FURIOSUS HYDROLASE FXXA MOTIF RECOMBINASE
Ref.: STRUCTURE ACTIVITY RELATIONSHIP OF THE PEPTIDE BIND MOTIF MEDIATING THE RAD51:BRCA2 PROTEIN-PROTEIN INTERACTION. FEBS LETT. V. 590 1094 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:1351;
A:1350;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
ACE PHE HIS PRO ALA NH2 C:0;
Valid;
none;
Kd = 113 uM
512.591 n/a O=C(N...
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 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 218 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 176 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 143 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
Ligand no: 1; Ligand: ACE PHE HIS PRO ALA NH2; Similar ligands found: 70
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE HIS PRO ALA NH2 1 1
2 ACE PHE HIS ALA ALA NH2 0.59596 0.777778
3 VAL TYR ILE HIS PRO PHE 0.533835 0.84127
4 ACE PHE HIS THR ABA NH2 0.527778 0.688525
5 PHE SER HIS PRO GLN ASN THR 0.526718 0.787879
6 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.5 0.947368
7 ACE PHE HIS THR GLY NH2 0.5 0.709677
8 BOC HIS PRO PHE HIS STA LEU PHE 0.489362 0.768116
9 PHE CYS HIS PRO GLN ASN THR NH2 0.488189 0.769231
10 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.486667 0.772727
11 ACE CYS HIS PRO GLN ASN THR NH2 0.484615 0.8
12 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.48366 0.787879
13 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.477612 0.87931
14 ASP ARG VAL TYR ILE HIS PRO PHE 0.464516 0.726027
15 01B PRO PRO ALA NH2 0.463636 0.783333
16 TYR PRO PHE PHE NH2 0.45614 0.783333
17 DHI PRO PHE HIS LEU LEU VAL TYR 0.453333 0.84127
18 LYS ARG ARG ARG HIS PRO SER 0.450382 0.742424
19 ALA THR PRO PHE GLN GLU 0.445455 0.79661
20 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.442953 0.768116
21 LYS ARG ARG ARG HIS PRO SER GLY 0.440298 0.710145
22 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.439024 0.815385
23 VAL TYR PRO IAS HIS ALA 0.437956 0.825397
24 LYS PRO HIS SER ASP 0.436508 0.765625
25 MAA LYS PRO PHE 0.435897 0.854545
26 ACE PHE HIS THR ALA NH2 0.435897 0.7
27 GLY SER ASP PRO PHE LYS 0.435484 0.71875
28 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.435185 0.775862
29 BOC HIS PRO PHE HIS LOV ILE HIS 0.435065 0.779412
30 HIS SER LEU PHE HIS PUK THR PRO 0.434211 0.791045
31 SER HIS SEP SER PRO ALA SER LEU 0.432624 0.71831
32 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.432624 0.708333
33 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.431655 0.757576
34 LEU ASN PHE PRO ILE SER PRO 0.430769 0.735294
35 ALA ARG SER HIS SEP TYR PRO ALA 0.430464 0.688312
36 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.429487 0.794118
37 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.428571 0.746269
38 PRO ALA PRO PHE PRO ALA NH2 0.428571 0.890909
39 AZL 0.42735 0.686567
40 BOC HIS PRO PHE ALA LOV ILE HIS 0.426752 0.779412
41 ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 0.426573 0.85
42 GLY HIS ARG PRO 0.425 0.765625
43 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.41958 0.768116
44 TYR TYR SER ILE ILE PRO HIS SER ILE 0.41958 0.768116
45 SER LEU PHE HIS 22G THR PRO 0.418301 0.768116
46 TYR TYR SER ILE ALA PRO HIS SER ILE 0.417808 0.794118
47 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.416149 0.768116
48 GLU PHE SER PRO 0.415929 0.725806
49 PHE ASN PHE PRO GLN ILE THR 0.414815 0.731343
50 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.413333 0.822581
51 SER HIS PRO ARG PRO ILE ARG VAL 0.412587 0.708333
52 ARG LEU TYR HIS SEP LEU PRO ALA 0.411765 0.679487
53 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.411348 0.772727
54 HIS HIS ALA SER PRO ARG LYS 0.409722 0.772727
55 SER TRP PHE PRO 0.408 0.765625
56 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.404412 0.862069
57 DHI PRO PHE HIS PUK VAL TYR 0.404412 0.839286
58 LEU PHE GLY TYR PRO VAL TYR VAL 0.404255 0.753846
59 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.403974 0.768116
60 GLY PHE GLU PRO 0.403509 0.789474
61 TRP ASP ILE PRO PHE 0.403361 0.766667
62 TRP MET ASP PHE ASP ASP ASP ILE PRO PHE 0.403361 0.766667
63 DPN PRO DAR ILE NH2 0.403226 0.761905
64 ALA DAL PRO PHE NIT 0.403226 0.746269
65 DPN PRO DAR DTH NH2 0.403226 0.712121
66 PHE ASN ARG PRO VAL 0.403101 0.731343
67 ALA CYS SEP PRO GLN PHE GLY 0.402878 0.647887
68 DPN PRO DAR CYS NH2 0.401639 0.741935
69 SER HIS SEP SER PRO ALA SER LEU GLN 0.401316 0.69863
70 ACE ALA PRO GLN VAL STA VAL MET HIS PRO 0.401316 0.742857
Similar Binding Sites (Proteins are less than 50% similar to leader)
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