Receptor
PDB id Resolution Class Description Source Keywords
4M5S 1.37 Å NON-ENZYME: OTHER HUMAN ALPHAB CRYSTALLIN CORE DOMAIN IN COMPLEX WITH C-TERMIN HOMO SAPIENS SMALL HEAT SHOCK PROTEIN AMYLOID CHAPERONE
Ref.: THE STRUCTURED CORE DOMAIN OF ALPHA B-CRYSTALLIN CA AMYLOID FIBRILLATION AND ASSOCIATED TOXICITY. PROC.NATL.ACAD.SCI.USA V. 111 E1562 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY GLU ARG THR ILE PRO ILE THR ARG GLU B:155;
Valid;
none;
submit data
1128.32 n/a O=C([...
SIN A:201;
Invalid;
none;
submit data
116.072 C4 H6 O4 O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4M5S 1.37 Å NON-ENZYME: OTHER HUMAN ALPHAB CRYSTALLIN CORE DOMAIN IN COMPLEX WITH C-TERMIN HOMO SAPIENS SMALL HEAT SHOCK PROTEIN AMYLOID CHAPERONE
Ref.: THE STRUCTURED CORE DOMAIN OF ALPHA B-CRYSTALLIN CA AMYLOID FIBRILLATION AND ASSOCIATED TOXICITY. PROC.NATL.ACAD.SCI.USA V. 111 E1562 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4M5T - GLU ARG THR ILE PRO ILE THR ARG GLU n/a n/a
2 4M5S - GLY GLU ARG THR ILE PRO ILE THR ARG GLU n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4M5T - GLU ARG THR ILE PRO ILE THR ARG GLU n/a n/a
2 4M5S - GLY GLU ARG THR ILE PRO ILE THR ARG GLU n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4M5T - GLU ARG THR ILE PRO ILE THR ARG GLU n/a n/a
2 4M5S - GLY GLU ARG THR ILE PRO ILE THR ARG GLU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY GLU ARG THR ILE PRO ILE THR ARG GLU; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 1 1
2 GLU ARG THR ILE PRO ILE THR ARG GLU 0.791304 1
3 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.56391 0.940298
4 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.526667 0.926471
5 ARG PRO LYS ARG ILE ALA 0.519084 0.907692
6 SER PRO LYS ARG ILE ALA 0.515152 0.924242
7 LYS PRO VAL LEU ARG THR ALA 0.514706 0.939394
8 ACE GLN GLU ARG GLU VAL PRO CYS 0.514706 0.838235
9 ARG ARG ARG GLU ARG SER PRO THR ARG 0.510949 0.939394
10 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.51049 0.941176
11 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.509934 0.888889
12 LEU PRO PHE GLU ARG ALA THR ILE MET 0.50625 0.888889
13 5JP PRO LYS ARG ILE ALA 0.5 0.897059
14 TYR PRO LYS ARG ILE ALA 0.5 0.857143
15 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.496552 0.875
16 GLY PRO THR ILE GLU GLU VAL ASP 0.496124 0.833333
17 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.493333 0.788732
18 ALA MET ALA PRO ARG THR LEU LEU LEU 0.489362 0.873239
19 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.486486 0.954545
20 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.48366 0.942029
21 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.477707 0.887324
22 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.475177 0.895522
23 LEU PRO PHE ASP ARG THR THR ILE MET 0.474684 0.902778
24 THR ARG ARG GLU THR GLN LEU 0.472 0.772727
25 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.471338 0.857143
26 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.469799 0.863014
27 LEU PRO PHE GLU ARG ALA THR VAL MET 0.469136 0.875
28 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.467949 0.927536
29 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.467105 0.926471
30 PRO SER ILE ASP ARG SER THR LYS PRO 0.467105 0.970149
31 ALA PRO ASP THR ARG PRO 0.466667 0.940298
32 SER HIS PRO ARG PRO ILE ARG VAL 0.466667 0.887324
33 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.465753 0.910448
34 SER GLU CYS THR THR PRO CYS 0.465649 0.820895
35 CYS THR PRO SER ARG 0.465649 0.895522
36 LEU PRO PRO GLU GLU ARG LEU ILE 0.464286 0.880597
37 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.462428 0.864865
38 ASN ARG PRO ILE LEU SER LEU 0.460993 0.926471
39 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.457831 0.876712
40 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.453333 0.84507
41 PRO PRO LYS ARG ILE ALA 0.45 0.878788
42 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.448052 0.913043
43 SER ALA PRO ASP THR ARG PRO ALA 0.447552 0.926471
44 ALA PRO ASP THR ARG PRO ALA PRO 0.446043 0.940298
45 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.445946 0.802817
46 3BY PRO LYS ARG ILE ALA 0.443662 0.842857
47 DTY ILE ARG LEU LPD 0.440559 0.816901
48 VAL MET ALA PRO ARG THR LEU PHE LEU 0.440252 0.849315
49 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.439716 0.925373
50 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.43949 0.767123
51 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.437086 0.821918
52 GLU PRO GLY GLY SER ARG 0.437037 0.893939
53 ACE TYR PRO ILE GLN GLU THR 0.435374 0.760563
54 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.434783 0.773333
55 ARG PRO MET THR TYR LYS GLY ALA LEU 0.434524 0.828947
56 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.434211 0.714286
57 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.433735 0.863014
58 DPN PRO DAR DTH NH2 0.432836 0.850746
59 DPN PRO DAR ILE NH2 0.432836 0.820895
60 GLU ALA GLN THR ARG LEU 0.431818 0.742424
61 VAL PRO LEU ARG PRO MET THR TYR 0.43038 0.84
62 LEU PRO GLU THR GLY 0.429688 0.833333
63 ARG GLU ARG SER PRO THR ARG 0.429688 0.893939
64 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.428571 0.772727
65 SER SER TYR ARG ARG PRO VAL GLY ILE 0.427673 0.888889
66 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.424051 0.828571
67 ACE ARG THR PRO SEP LEU PRO THR PIP 0.423841 0.782051
68 ALA VAL PRO ILE ALA GLN 0.423077 0.772727
69 ARG PRO MET THR PHE LYS GLY ALA LEU 0.422619 0.863014
70 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.421687 0.864865
71 GLU LEU PRO LEU VAL LYS ILE 0.421429 0.772727
72 SER ARG ASP HIS SER ARG THR PRO MET 0.420732 0.864865
73 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.42 0.882353
74 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.418301 0.830986
75 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.417647 0.875
76 ALA ARG MLZ SER ALA PRO ALA THR 0.416667 0.871429
77 ASP ARG VAL TYR ILE HIS PRO PHE 0.416185 0.826667
78 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.414634 0.658824
79 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.413793 0.853333
80 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.41358 0.753425
81 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.413534 0.835821
82 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.413174 0.864865
83 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.4125 0.783784
84 ARG VAL ALA SER PRO THR SER GLY VAL 0.412162 0.925373
85 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 0.411765 0.757576
86 PRO GLN PTR GLU GLU ILE PRO ILE 0.411392 0.723684
87 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.409357 0.928571
88 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.409091 0.830986
89 ALA ARG THR GLU LEU TYR ARG SER LEU 0.408163 0.722222
90 ARG ARG ARG GLU THR GLN VAL 0.408 0.727273
91 ILE GLN GLN SER ILE GLU ARG ILE 0.407407 0.757576
92 ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.406977 0.851351
93 THR LYS PRO ARG 0.406504 0.815385
94 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.406061 0.753425
95 SER GLU LEU GLU ILE LYS ARG TYR 0.405405 0.736111
96 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.405229 0.776119
97 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.403974 0.830986
98 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.403409 0.831169
99 ALA ARG THR MLY GLN 0.403101 0.771429
100 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.402516 0.712329
101 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.402516 0.654762
102 SER SER GLY LYS VAL PRO LEU 0.40146 0.820895
103 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.401361 0.802817
104 GLN MET PRO THR GLU ASP GLU TYR 0.401274 0.77027
105 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.401274 0.824324
106 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.4 0.844156
107 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.4 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4M5S; Ligand: GLY GLU ARG THR ILE PRO ILE THR ARG GLU; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 4m5s.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EM0 CHD 0.03201 0.40438 None
2 1NF8 BOG 0.02612 0.40045 None
3 3I7V B4P 0.0003134 0.44101 3.44828
4 3UEC ALA ARG TPO LYS 0.01865 0.40928 6.89655
5 4HVA 4HV 0.01379 0.40301 8.04598
6 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.01098 0.41705 11.4943
7 5IE3 AMP 0.01079 0.40923 11.4943
8 5IE3 OXD 0.01079 0.40923 11.4943
9 1LOJ URI 0.02221 0.4009 11.4943
10 1WMA AB3 0.02485 0.40659 18.3908
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