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
118.088 C4 H6 O4 C(CC(...
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 1610 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 1331 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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
3 6GJH - ALA LEU SER ARG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY GLU ARG THR ILE PRO ILE THR ARG GLU; Similar ligands found: 126
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 0.634921 0.969231
3 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.558824 0.940298
4 ALA PHE ARG ILE PRO LEU THR ARG 0.547945 0.941176
5 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.535948 0.926471
6 LYS PRO VAL LEU ARG THR ALA 0.532374 0.939394
7 ACE GLN GLU ARG GLU VAL PRO CYS 0.529851 0.838235
8 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.524138 0.941176
9 LEU PRO PHE GLU ARG ALA THR ILE MET 0.515528 0.888889
10 GLY PRO THR ILE GLU GLU VAL ASP 0.515385 0.863636
11 ARG PRO LYS ARG ILE ALA 0.514706 0.907692
12 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.506579 0.888889
13 TYR PRO LYS ARG ILE ALA 0.503448 0.857143
14 ILE PRO LEU THR GLU GLU ALA GLU LEU 0.5 0.863636
15 ARG ARG ARG GLU ARG SER PRO THR ARG 0.5 0.939394
16 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.496774 0.942029
17 ALA MET ALA PRO ARG THR LEU LEU LEU 0.496504 0.873239
18 LEU PRO PHE ASP ARG THR THR ILE MET 0.490566 0.902778
19 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.48951 0.895522
20 ARG ARG ARG GLU THR GLN VAL 0.487805 0.757576
21 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.487179 0.857143
22 LEU PRO PHE GLU ARG ALA THR VAL MET 0.484663 0.875
23 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.483871 0.816901
24 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.481013 0.927536
25 PRO SER ILE ASP ARG SER THR LYS PRO 0.480519 0.970149
26 THR ARG ARG GLU THR GLN LEU 0.480315 0.772727
27 MET CYS PRO ARG MET THR ALA VAL MET 0.480263 0.9
28 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.477987 0.887324
29 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.477419 0.926471
30 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.477273 0.772727
31 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.47619 0.863014
32 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.474026 0.913043
33 SER HIS PRO ARG PRO ILE ARG VAL 0.473684 0.887324
34 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.470588 0.855072
35 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.466216 0.910448
36 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.465278 0.940298
37 SER GLU CYS THR THR PRO CYS 0.462687 0.835821
38 SER ALA PRO ASP THR ARG PRO ALA 0.462069 0.926471
39 ASN ARG PRO ILE LEU SER LEU 0.461538 0.926471
40 SER PRO LYS ARG ILE ALA 0.459854 0.909091
41 LEU PRO PRO GLU GLU ARG LEU ILE 0.458333 0.880597
42 5JP PRO LYS ARG ILE ALA 0.457143 0.882353
43 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.45679 0.864865
44 ALA ARG MLZ SER ALA PRO ALA THR 0.455782 0.9
45 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.455621 0.890411
46 ARG THR PHE SER PRO THR TYR GLY LEU 0.453416 0.851351
47 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.453333 0.802817
48 GLU PRO VAL GLU THR THR ASP TYR 0.452055 0.774648
49 ARG VAL ALA SER PRO THR SER GLY VAL 0.452055 0.925373
50 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.451613 0.84507
51 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.45098 0.821918
52 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.450549 0.864865
53 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.448052 0.901408
54 ALA PRO ASP THR ARG PRO ALA PRO 0.446809 0.940298
55 ARG GLU ARG SER PRO THR ARG 0.446154 0.893939
56 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.445783 0.864865
57 3BY PRO LYS ARG ILE ALA 0.445205 0.842857
58 PRO PRO LYS ARG ILE ALA 0.445205 0.878788
59 ACE PRO ILE GLN GLU GLU 0.444444 0.776119
60 VAL MET ALA PRO ARG THR LEU PHE LEU 0.444444 0.849315
61 GLU ALA GLN THR ARG LEU 0.444444 0.742424
62 ACE TYR PRO ILE GLN GLU THR 0.439189 0.760563
63 DPN PRO DAR DTH NH2 0.437956 0.865672
64 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.43787 0.863014
65 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.4375 0.848485
66 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.4375 0.828571
67 VAL PRO LEU ARG PRO MET THR TYR 0.4375 0.84
68 DTY ILE ARG LEU LPD 0.4375 0.816901
69 ACE GLU ALA GLN THR ARG LEU 0.437037 0.731343
70 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.435294 0.928571
71 ARG PRO MET THR TYR LYS GLY ALA LEU 0.433526 0.828947
72 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.433333 0.926471
73 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.432099 0.767123
74 SER SER TYR ARG ARG PRO VAL GLY ILE 0.43125 0.888889
75 SER ARG ASP HIS SER ARG THR PRO MET 0.431138 0.864865
76 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.430303 0.767123
77 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.429487 0.914286
78 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.428571 0.831169
79 ARG PRO MET THR PHE LYS GLY ALA LEU 0.427746 0.863014
80 DPN PRO DAR ILE NH2 0.427536 0.820895
81 ACE PRO VAL GLN GLU THR NH2 0.427481 0.794118
82 GLU PRO GLY GLY SER ARG 0.42446 0.893939
83 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.423841 0.882353
84 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.422078 0.867647
85 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.421348 0.853333
86 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.421053 0.805556
87 ALA VAL PRO ILE ALA GLN 0.421053 0.772727
88 ARG VAL ALA SEP PRO THR SER GLY VAL 0.420382 0.849315
89 LEU PRO GLU THR GLY 0.419847 0.848485
90 GLN PRO PRO VAL PRO PRO GLN ARG PRO MET 0.419355 0.830986
91 ILE GLN GLN SER ILE GLU ARG ILE 0.419118 0.757576
92 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.418994 0.866667
93 GLY MET PRO ARG GLY ALA 0.41844 0.8
94 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.418182 0.786667
95 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.417219 0.852941
96 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.416667 0.830986
97 LEU PRO SER PHE GLU THR ALA LEU 0.415584 0.826087
98 ACE ARG THR PRO SEP LEU PRO THR PIP 0.415584 0.782051
99 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.414894 0.833333
100 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.413978 0.833333
101 ALA THR PRO PHE GLN GLU 0.413793 0.791045
102 ARG THR PRO SEP LEU PRO THR 0.413333 0.824324
103 ARG THR PRO SEP LEU PRO THR 49F 0.413333 0.824324
104 ALA ARG THR GLU LEU TYR ARG SER LEU 0.413333 0.722222
105 ARG PHE PRO LEU THR PHE GLY TRP 0.411429 0.863014
106 ARG TYR PRO LEU THR PHE GLY TRP 0.411111 0.84
107 SAC ARG GLY THR GLN THR GLU 0.410072 0.746269
108 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.409836 0.844156
109 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.409091 0.80597
110 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.409091 0.84507
111 GLN MET PRO THR GLU ASP GLU TYR 0.408805 0.77027
112 ALA GLY SER VAL GLU GLN TPO PRO LYS LYS 0.408537 0.783784
113 GLU LEU PRO LEU VAL LYS ILE 0.408163 0.80303
114 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.407821 0.875
115 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.407821 0.802632
116 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.406667 0.802817
117 THR PRO ARG ARG SER MLZ SER ALA 0.405594 0.885714
118 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.404762 0.655172
119 HIS MET THR GLU VAL VAL ARG ARG CYS 0.403846 0.756757
120 ARG ARG GLU VAL HIS THR TYR TYR 0.402516 0.733333
121 PRO GLN PTR GLU GLU ILE PRO ILE 0.402516 0.736842
122 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.402299 0.875
123 SER SER GLY LYS VAL PRO LEU 0.401408 0.835821
124 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.4 0.835616
125 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.4 0.71831
126 ASP LEU THR ARG PRO 0.4 0.954545
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY GLU ARG THR ILE PRO ILE THR ARG GLU; 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 : 4M5S; Ligand: GLY GLU ARG THR ILE PRO ILE THR ARG GLU; 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: 4m5s.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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