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 552 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 426 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 322 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 (2D)
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 0.68 0.847826
3 ALA HIS HIS ALA 0.662338 0.851064
4 ALA LYS ALA ALA 0.589744 0.76087
5 ALA LYS ALA ILE ALA 0.539326 0.729167
6 ALA ARG THR LYS GLN THR ALA ARG LYS SER 0.52809 0.660377
7 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.525862 0.867925
8 LYS HIS LYS 0.511111 0.916667
9 ALA HIS HIS 0.506024 0.795918
10 ALA LYS ALA SER GLN ALA ALA 0.489583 0.660377
11 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.488189 0.821429
12 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.483871 0.793103
13 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.483607 0.851852
14 ALA LYS PHE ARG HIS ASP 0.474138 0.789474
15 VAL GLU GLU ASP HIS VAL ALA HIS ALA 0.473684 0.807692
16 ASP HIS ASP ALA HIS ALA 0.464646 0.769231
17 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.457364 0.821429
18 ACE PHE HIS ALA ALA NH2 0.45 0.816327
19 LYS GLY GLY ALA ALY ARG HIS ARG LYS VAL 0.448276 0.836364
20 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.447761 0.69697
21 GLY ALA ARG ALA HIS SER SER 0.442478 0.737705
22 GLU LYS VAL HIS VAL GLN 0.442478 0.92
23 LYS GLY GLY ALA ALY ARG HIS ARG 0.4375 0.793103
24 ARG HIS LYS ALY LEU MET PHE LYS 0.43609 0.766667
25 HIS HIS ALA SER PRO ARG LYS 0.432836 0.703125
26 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.432203 0.65
27 SER LEU LEU LYS LYS LEU LEU LEU ALA 0.419355 0.666667
28 GLY LEU TYR ALA SER LYS LEU ALA 0.415929 0.633333
29 ALA GLU ALA ALA GLN ALA 0.414894 0.632653
30 SER HIS LYS ILE ASP ASN LEU ASP 0.414062 0.793103
31 HIS ILE PHE SER 0.411215 0.8
32 HIS ILE ALA ALA 0.408602 0.833333
33 DLE DLY DAL DLE DLY DLY DLE DAL ZDC 0.405405 0.619048
34 HIS LYS LEU VAL GLN LEU LEU THR THR THR 0.401639 0.807018
35 ARG HIS LYS FDL 0.401515 0.647887
36 ALA ILE LEU HIS ARG LEU LEU GLN 0.4 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA HIS ALA LYS ALA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 SER PHE ALA ASN GLY 0.8849
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 with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3drg.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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