Receptor
PDB id Resolution Class Description Source Keywords
3DRJ 1.5 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF LACTOCOCCAL OPPA CO-CRYSTALLIZED WITH P PEPTIDE IN AN OPEN CONFORMATION LACTOCOCCUS LACTIS OLIGO-PEPTIDE BINDING VOLUMINOUS BINDING CAVITY VENUS FLY-PEPTIDE BINDING PROTEIN
Ref.: THE STRUCTURAL BASIS FOR PEPTIDE SELECTION BY THE T RECEPTOR OPPA EMBO J. V. 28 1332 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA HIS ALA LYS ALA B:1;
Valid;
none;
submit data
482.586 n/a O=C(N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DRG 2.5 Å NON-ENZYME: BINDING LACTOCOCCAL OPPA COMPLEXED WITH BRADYKININ IN THE CLOSED CON LACTOCOCCUS LACTIS OLIGO-PEPTIDE BINDING VOLUMINOUS BINDING CAVITY VENUS FLY-PEPTIDE BINDING PROTEIN
Ref.: THE STRUCTURAL BASIS FOR PEPTIDE SELECTION BY THE T RECEPTOR OPPA EMBO J. V. 28 1332 2009
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 473 families.
1 3DRJ - ALA HIS ALA LYS ALA n/a n/a
2 3DRF - ALA SER ASN SER ILE ALA SER GLY n/a n/a
3 3DRG Kd = 0.1 uM ARG PRO PRO GLY PHE SER PRO PHE ALA n/a n/a
4 3DRK - SER PHE ALA ASN GLY n/a n/a
5 3RYB Kd = 4.2 uM SER LEU SER GLN SER LEU SER GLN SER n/a n/a
6 3DRI - ALA ALA SER ALA SER ALA n/a n/a
7 3DRH - ALA ALA ALA ALA ALA ALA n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 355 families.
1 3DRJ - ALA HIS ALA LYS ALA n/a n/a
2 3DRF - ALA SER ASN SER ILE ALA SER GLY n/a n/a
3 3DRG Kd = 0.1 uM ARG PRO PRO GLY PHE SER PRO PHE ALA n/a n/a
4 3DRK - SER PHE ALA ASN GLY n/a n/a
5 3RYB Kd = 4.2 uM SER LEU SER GLN SER LEU SER GLN SER n/a n/a
6 3DRI - ALA ALA SER ALA SER ALA n/a n/a
7 3DRH - ALA ALA ALA ALA ALA ALA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 272 families.
1 3DRJ - ALA HIS ALA LYS ALA n/a n/a
2 3DRF - ALA SER ASN SER ILE ALA SER GLY n/a n/a
3 3DRG Kd = 0.1 uM ARG PRO PRO GLY PHE SER PRO PHE ALA n/a n/a
4 3DRK - SER PHE ALA ASN GLY n/a n/a
5 3RYB Kd = 4.2 uM SER LEU SER GLN SER LEU SER GLN SER n/a n/a
6 3DRI - ALA ALA SER ALA SER ALA n/a n/a
7 3DRH - ALA ALA ALA ALA ALA ALA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ALA HIS ALA LYS ALA; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA HIS ALA LYS ALA 1 1
2 ALA HIS ALA 0.69863 0.863636
3 ALA LYS ALA ALA 0.578947 0.75
4 ALA LYS ALA ILE ALA 0.546512 0.717391
5 ALA HIS HIS 0.518519 0.808511
6 GLY SER SER HIS HIS HIS HIS HIS 0.511111 0.727273
7 LYS HIS LYS 0.5 0.913043
8 ASP HIS ASP ALA HIS ALA 0.479167 0.78
9 ALA LYS ALA SER GLN ALA ALA 0.478723 0.622642
10 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.478632 0.758621
11 ALA LYS PHE ARG HIS ASP 0.477477 0.754386
12 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.47619 0.785714
13 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.473684 0.758621
14 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.467213 0.846154
15 ACE PHE HIS ALA ALA NH2 0.459184 0.829787
16 GLY ALA ARG ALA HIS SER SER 0.458716 0.704918
17 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.456 0.785714
18 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.455285 0.785714
19 GLU LYS VAL HIS VAL GLN 0.440367 0.897959
20 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.43609 0.666667
21 LYS GLY GLY ALA ALY ARG HIS ARG 0.434426 0.758621
22 LYS GLY HIS HIS HIS HIS HIS HIS 0.431193 0.857143
23 PHE ASN GLU LEU SER HIS LEU 0.424528 0.745455
24 HIS HIS ALA SER PRO ARG LYS 0.424242 0.671875
25 HIS ILE ALA ALA 0.423913 0.826087
26 ALA GLU ALA ALA GLN ALA 0.423913 0.625
27 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.422414 0.627119
28 ARG HIS LYS ALY LEU MET PHE LYS 0.416667 0.733333
29 HIS ILE PHE SER 0.411215 0.8125
30 PHE GLU ALA LYS LYS LEU VAL 0.408602 0.708333
31 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.406593 0.641509
32 GLY LEU TYR ALA SER LYS LEU ALA 0.405405 0.610169
33 GLY HIS GLY 0.402299 0.808511
34 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.401639 0.754386
35 SER HIS LYS ILE ASP ASN LEU ASP 0.401575 0.758621
36 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.4 0.758621
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DRG; Ligand: ARG PRO PRO GLY PHE SER PRO PHE ALA; Similar sites found: 5
This union binding pocket(no: 1) in the query (biounit: 3drg.bio1) has 46 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MSD AMP 0.03323 0.40498 1.69492
2 3L8H FX1 0.03688 0.42995 2.7933
3 2RC8 DSN 0.003967 0.47501 3.06122
4 5E6O TRP GLU GLU LEU 0.03773 0.41554 8.47458
5 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.005488 0.40315 39.4231
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