Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE TRP HIS THR ALA NH2 NH2 F:0;
E:0;
Valid;
Valid;
none;
none;
Kd = 93 uM
555.616 n/a O=C([...
PO4 A:401;
C:401;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
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 TRP HIS THR ALA NH2 NH2; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE TRP HIS THR ALA NH2 NH2 1 1
2 ACE PHE HIS THR ALA NH2 0.673469 0.98
3 ACE PHE HIS THR ABA NH2 0.556604 0.960784
4 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.508621 0.8
5 ACE PHE HIS ALA ALA NH2 0.504762 0.86
6 GLU LEU ASP HIS TRP ALA SER 0.496183 0.79661
7 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.493151 0.777778
8 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.488189 0.676923
9 ACE LEU HIS SER TPO ALA NH2 0.474138 0.734375
10 ACE ASN TRP GLU THR PHE 0.468254 0.872727
11 MET ASP TRP ASN MET HIS ALA ALA 0.463235 0.754098
12 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.459259 0.666667
13 THR SER THR THR SER VAL ALA SER SER TRP 0.459016 0.821429
14 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.44697 0.75
15 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.446043 0.656716
16 ACE GLU TRP TRP TRP 0.444444 0.759259
17 ACE PRO TRP ALA THR CYS ASP SER NH2 0.43662 0.695652
18 ALA TRP VAL ILE PRO ALA 0.435484 0.646154
19 ALA SER ASN GLU ASN TRP GLU THR MET 0.432836 0.746032
20 MET HIS PRO ALA GLN THR SER GLN TRP 0.425 0.680556
21 ACE PHE ALA THR ALA NH2 0.423077 0.76
22 ARG LEU TRP SER 0.419355 0.6875
23 MET ASN TRP ASN ILE 0.417391 0.8
24 ASP ASN TRP GLN ASN GLY THR SER 0.416058 0.779661
25 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.415584 0.685714
26 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.415094 0.765625
27 ALA GLY HIS THR TRP GLY HIA SIA 0.414013 0.735294
28 SER ARG TYR TRP ALA ILE ARG THR ARG 0.410596 0.705882
29 SER LEU LEU MET TRP ILE THR GLN SER 0.408451 0.707692
30 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.407143 0.753846
31 ACE TRP ARG VAL PRO 0.406015 0.628571
32 SER LEU LEU MET TRP ILE THR GLN ALA 0.405594 0.707692
33 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.402597 0.746269
34 IPF 0.40146 0.692308
35 SER LEU LEU MET TRP ILE THR GLN LEU 0.401408 0.707692
36 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.4 0.807018
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE TRP HIS THR ALA NH2 NH2; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ACE PHE HIS PRO ALA NH2 0.8810
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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