Receptor
PDB id Resolution Class Description Source Keywords
1MFL 1.88 Å NON-ENZYME: SIGNAL_HORMONE THE STRUCTURE OF ERBIN PDZ DOMAIN BOUND TO THE CARBOXY- TERMINAL TAIL OF THE ERBB2 RECEPTOR HOMO SAPIENS PDZ DOMAIN PHOSPHORYLATION ERB-B2 ERBIN SIGNALING PROTEIN
Ref.: NOVEL MODE OF LIGAND RECOGNITION BY THE ERBIN PDZ DOMAIN J.BIOL.CHEM. V. 278 1399 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU PTR LEU GLY LEU ASP VAL PRO VAL B:1251;
 Valid;
 none;
 Kd ~ 128 uM
539.63 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MFG 1.25 Å NON-ENZYME: SIGNAL_HORMONE THE STRUCTURE OF ERBIN PDZ DOMAIN BOUND TO THE CARBOXY- TERMINAL TAIL OF THE ERBB2 RECEPTOR HOMO SAPIENS PDZ DOMAIN PROTEIN-PEPTIDE COMPLEX ERB-B2 ERBIN. SIGNALING PROTEIN
Ref.: NOVEL MODE OF LIGAND RECOGNITION BY THE ERBIN PDZ DOMAIN J.BIOL.CHEM. V. 278 1399 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
2 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
3 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
4 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
5 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
2 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
3 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
4 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
5 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL n/a n/a
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 6MS1 Kd = 5970 nM GLY SER TYR LEU VAL THR SER VAL n/a n/a
2 3DIW Kd = 0.19 uM ASN GLN LEU ALA TRP PHE ASP THR ASP LEU n/a n/a
3 2AWX - HIS HIS n/a n/a
4 2AWU - ALA HIS HIS n/a n/a
5 6Q0U - TYR TYR GLU SER GLY TRP LEU n/a n/a
6 1MFL Kd ~ 128 uM GLU PTR LEU GLY LEU ASP VAL PRO VAL n/a n/a
7 6Q0M - TYR TYR GLU SER ASP TRP LEU n/a n/a
8 6Q0N - THR GLY TYR GLU THR TRP VAL n/a n/a
9 1MFG Kd ~ 50 uM GLU TYR LEU GLY LEU ASP VAL PRO VAL n/a n/a
10 5WOU Kd = 664 nM LEU PRO SER PHE GLU THR ALA LEU n/a n/a
11 6MTU Kd = 6083 nM PRO HIS THR ASN GLU THR SEP LEU n/a n/a
12 5VWK - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
13 5VWI - PRO ALA TRP ASP GLU THR ASN LEU n/a n/a
14 2I0L - ARG ARG ARG GLU THR GLN VAL n/a n/a
15 1N7F - ALA THR VAL ARG THR TYR SER CYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLU PTR LEU GLY LEU ASP VAL PRO VAL; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU PTR LEU GLY LEU ASP VAL PRO VAL 1 1
2 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.525 0.825397
3 ALA VAL PRO ILE 0.523256 0.924528
4 SER VAL PRO ILE 0.516854 0.87931
5 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.508333 0.852459
6 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.504065 0.866667
7 ASN LEU VAL PRO THR VAL ALA THR VAL 0.486486 0.896552
8 SER SER GLY LYS VAL PRO LEU 0.486239 0.896552
9 ALA VAL PRO ALA 0.482353 0.903846
10 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.482143 0.896552
11 SER SER GLY LYS VAL PRO LEU SER 0.473214 0.881356
12 ASN LEU VAL PRO SER VAL ALA THR VAL 0.469565 0.866667
13 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.461538 0.809524
14 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.452991 0.896552
15 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.452991 0.896552
16 ILE THR ASP GLN VAL PRO PHE SER VAL 0.450382 0.83871
17 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.45 0.896552
18 ACE GLU VAL ASN ALA PRO VAL LPD 0.449541 0.87931
19 ALA VAL PRO ILE ALA GLN 0.447619 0.962264
20 TRP ASP ILE PRO PHE 0.442308 0.927273
21 ILE MET ASP GLN VAL PRO PHE SER VAL 0.437037 0.8
22 ASN LYS ASN ALA ASN SEP SER PRO VAL 0.434426 0.75
23 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.434426 0.772727
24 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.432836 0.852459
25 LEU PRO GLU THR GLY 0.432692 0.912281
26 PRO THR PRO SER ALA PRO VAL PRO LEU 0.431193 0.822581
27 ASN LEU VAL PRO MET VAL ALA THR VAL 0.430894 0.83871
28 VAL PRO LEU 0.430233 0.942308
29 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.427419 0.8125
30 ALA VAL PRO ILE ALA GLN LYS 0.427083 0.886792
31 ILE PRO ILE 0.425287 0.886792
32 ACE GLN GLU ARG GLU VAL PRO CYS 0.423729 0.806452
33 ALA VAL PRO TRP 0.422018 0.830508
34 SER LEU ILE PRO TPO PRO ASP LYS 0.421875 0.753623
35 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.421488 0.866667
36 SER PRO ILE VAL PRO SER PHE ASP MET 0.421053 0.776119
37 ALA PRO THR 0.416667 0.821429
38 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.416667 0.912281
39 GLU GLU ASN ASP PRO ASP TYR 0.409091 0.774194
40 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.408696 0.836066
41 ACE GLU VAL ASN PRO ALA VAL LPD 0.408696 0.87931
42 389 0.408163 0.789474
43 PTR VAL PRO MET LEU 0.404959 0.714286
44 THR PRO GLN ASP LEU ASN THR MET LEU 0.404762 0.825397
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU PTR LEU GLY LEU ASP VAL PRO VAL; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MFG; Ligand: GLU TYR LEU GLY LEU ASP VAL PRO VAL; 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: 1mfg.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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