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([...
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 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 0.781818
3 ACE PHE HIS THR ALA NH2 0.576923 0.704918
4 BOC HIS PRO PHE HIS STA LEU PHE 0.569231 0.771429
5 ASN TRP SER HIS PRO GLN PHE GLU LYS 0.550847 0.809524
6 ACE CYS HIS PRO GLN ASN THR NH2 0.54918 0.815385
7 PHE CYS HIS PRO GLN ASN THR NH2 0.541985 0.815385
8 HIS PRO PHE 0.537736 0.894737
9 PHE SER HIS PRO GLN ASN THR 0.518797 0.80303
10 ACE PHE HIS THR ABA NH2 0.513761 0.693548
11 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.506849 0.932203
12 ACE CYS HIS PRO GLN GLY PRO PRO CYS NH2 0.492537 0.866667
13 BOC HIS PRO PHE HIS LOV ILE HIS 0.489655 0.768116
14 PIV HIS PRO PHE HIS LPL TYR TYR SER 0.486486 0.768116
15 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.480263 0.787879
16 BOC HIS PRO PHE ALA LOV ILE HIS 0.47973 0.768116
17 TYR PRO PHE PHE NH2 0.477477 0.786885
18 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.477124 0.846154
19 DHI PRO PHE HIS LEU LEU VAL TYR 0.475862 0.84375
20 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.474359 0.80303
21 ACE PRO ALA PRO PHE 0.462963 0.830508
22 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.462069 0.782609
23 HCI PRO LEU HIS SER TPO ALA NH2 0.447552 0.72973
24 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.444444 0.870968
25 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.440367 0.842105
26 TYR TYR SER ILE ILE PRO HIS SER ILE 0.432624 0.771429
27 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.432258 0.818182
28 GLY SER ASP PRO PHE LYS 0.432 0.723077
29 ACE PRO LEU HIS SER TPO ALA NH2 0.431818 0.716216
30 TYR TYR SER ILE ALA PRO HIS SER ILE 0.430556 0.797101
31 ACE GLY LYS SER PHE SER LYS PRO ARG 0.42963 0.757576
32 LYS ARG ARG ARG HIS PRO SER 0.42963 0.757576
33 ACE PHE PRO PRO PRO PRO THR 0.428571 0.803571
34 AZL 0.42735 0.701493
35 LEU ASN PHE PRO ILE SER PRO 0.426357 0.75
36 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.425532 0.712329
37 ALA ARG SER HIS SEP TYR PRO ALA 0.424837 0.701299
38 SER HIS SEP SER PRO ALA SER LEU 0.422535 0.722222
39 GLY HIS ARG PRO 0.421488 0.78125
40 HIS SER LEU PHE HIS PUK THR PRO 0.421053 0.794118
41 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.419118 0.75
42 LEU PHE GLY TYR PRO VAL TYR VAL 0.417266 0.757576
43 LYS ARG ARG ARG HIS PRO SER GLY 0.417266 0.724638
44 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.416667 0.771429
45 PRO ALA PRO PHE ALA ALA ALA 0.416 0.910714
46 SER LEU PHE HIS 22G THR PRO 0.415584 0.771429
47 PRO ALA PRO PHE ALA SER ALA 0.415385 0.822581
48 MAA LYS PRO PHE 0.413223 0.859649
49 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.412587 0.787879
50 VAL TYR ILE HIS PRO PHE 0.412214 0.857143
51 PHE ASN PHE PRO GLN ILE THR 0.411765 0.746269
52 THR PRO PRO SER PRO PHE 0.411765 0.765625
53 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.411348 0.761194
54 LYS PRO HIS SER ASP 0.410853 0.769231
55 ALA DAL PRO PHE NIT 0.409836 0.75
56 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.409722 0.757576
57 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.409722 0.757576
58 SER HIS PRO ARG PRO ILE ARG VAL 0.409722 0.722222
59 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.409091 0.79661
60 ASP LEU PRO PHE 0.408333 0.786885
61 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.407895 0.825397
62 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.407407 0.85
63 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.406061 0.782609
64 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.405594 0.753623
65 SER TRP PHE PRO 0.404762 0.769231
66 GLU ALA ASP PRO THR GLY HIS SER TYR 0.403846 0.794118
67 GLY PHE GLU PRO 0.403509 0.779661
68 ALA PRO ALA TRP LEU PHE GLU ALA 0.402685 0.854839
69 HIS ILE PHE SER 0.401709 0.736842
70 HIS SER ILE THR TYR LEU LEU PRO VAL 0.401316 0.771429
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE HIS PRO ALA NH2; Similar ligands found: 2
No: Ligand Similarity coefficient
1 ACE PHE HIS THR GLY NH2 0.8916
2 ACE TRP HIS THR ALA NH2 NH2 0.8810
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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