Receptor
PDB id Resolution Class Description Source Keywords
4B3B 1.19 Å EC: 3.-.-.- HUMANISED MONOMERIC RADA IN COMPLEX WITH FHTA TETRAPEPTIDE PYROCOCCUS FURIOSUS HYDROLASE-PEPTIDE COMPLEX RECOMBINASE THERMOSTABLE HUMANIPEPTIDE-BINDING
Ref.: USING A FRAGMENT-BASED APPROACH TO TARGET PROTEIN-P INTERACTIONS. CHEMBIOCHEM V. 14 332 2013
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 ALA NH2 C:0;
 Valid;
 none;
 Kd = 250 uM
516.579 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 ALA NH2; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE HIS THR ALA NH2 1 1
2 ACE PHE HIS THR ABA NH2 0.823529 0.98
3 ACE PHE HIS ALA ALA NH2 0.761905 0.877551
4 ACE TRP HIS THR ALA NH2 NH2 0.673469 0.98
5 ACE PHE ALA THR ALA NH2 0.662651 0.77551
6 ACE PHE HIS PRO ALA NH2 0.576923 0.704918
7 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.520325 0.813559
8 ACE LEU HIS SER TPO ALA NH2 0.518868 0.746032
9 VAL VAL SER HIS PHE ASN ASP 0.486957 0.839286
10 HIS ILE PHE SER 0.45283 0.823529
11 HCI PRO LEU HIS SER TPO ALA NH2 0.448529 0.648649
12 ALA LYS PHE ARG HIS ASP 0.438017 0.693548
13 ALA PHE THR SER 0.4375 0.711538
14 SER ILE ILE GLN PHE GLU HIS LEU 0.436508 0.79661
15 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.435115 0.8
16 ACE PRO LEU HIS SER TPO ALA NH2 0.432 0.635135
17 BOC HIS PRO PHE HIS STA LEU PHE 0.426471 0.685714
18 ALA HIS HIS ALA 0.423913 0.836735
19 ALA HIS HIS 0.422222 0.82
20 HIS SER LEU PHE HIS PUK THR PRO 0.42069 0.705882
21 PHE SER GLN HIS LYS THR SER TPO ILE 0.41958 0.705882
22 DHI PRO PHE HIS LEU LEU VAL TYR 0.416667 0.671642
23 SER LEU PHE HIS 22G THR PRO 0.414966 0.685714
24 SER GLY ILE PHE LEU GLU THR SER 0.405172 0.644068
25 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.40458 0.716667
26 ALA HIS ALA 0.402174 0.795918
27 ARG ARG GLU VAL HIS THR TYR TYR 0.40146 0.727273
28 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.4 0.661538
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE HIS THR ALA NH2; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ACE PHE HIS THR GLY NH2 0.8800
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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