Receptor
PDB id Resolution Class Description Source Keywords
4M5T 2 Å NON-ENZYME: OTHER DISULFIDE TRAPPED HUMAN ALPHAB CRYSTALLIN CORE DOMAIN IN COM C-TERMINAL PEPTIDE 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
GLU ARG THR ILE PRO ILE THR ARG GLU H:156;
F:156;
B:156;
D:156;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
914.144 n/a O=C(N...
SO4 H:201;
C:201;
E:201;
E:202;
G:201;
F:201;
D:201;
A:201;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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: GLU ARG THR ILE PRO ILE THR ARG GLU; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU ARG THR ILE PRO ILE THR ARG GLU 1 1
2 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.634921 0.969231
3 ALA PHE ARG ILE PRO LEU THR ARG 0.576642 0.940298
4 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.568182 0.887324
5 ARG ARG ARG GLU ARG SER PRO THR ARG 0.561538 0.909091
6 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.551471 0.911765
7 ALA MET ALA PRO ARG THR LEU LEU LEU 0.545455 0.871429
8 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.541985 0.939394
9 ARG PRO LYS ARG ILE ALA 0.53125 0.90625
10 TYR PRO LYS ARG ILE ALA 0.518248 0.855072
11 LYS PRO VAL LEU ARG THR ALA 0.514925 0.938462
12 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.504425 0.734375
13 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.5 0.913043
14 DPN PRO DAR DTH NH2 0.496 0.892308
15 ALA ILE ARG SER 0.495413 0.703125
16 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.493333 0.898551
17 ALA ARG MLZ SER ALA PRO ALA THR 0.489051 0.898551
18 ALA ARG THR LYS GLN THR ALA ARG LYS 0.488 0.765625
19 ALA ARG THR LYS GLN THR ALA ARG 0.487179 0.75
20 SER ALA PRO ASP THR ARG PRO ALA 0.485294 0.897059
21 DPN PRO DAR ILE NH2 0.484127 0.846154
22 LYS VAL ALA PRO PRO ILE PRO HIS ARG 0.48366 0.826087
23 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.483333 0.738462
24 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.475 0.753623
25 ARG THR PRO SEP LEU PRO THR 0.474453 0.847222
26 ARG THR PRO SEP LEU PRO THR 49F 0.474453 0.847222
27 LEU PRO PHE ASP ARG THR THR ILE MET 0.474026 0.875
28 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.472868 0.735294
29 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.472 0.897059
30 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.470199 0.828571
31 ACE ALA ARG THR LYS GLN 0.470085 0.761905
32 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.469799 0.861111
33 ALA PRO ASP THR ARG PRO ALA PRO 0.469697 0.910448
34 LEU ASP PRO ARG 0.467742 0.848485
35 SER HIS PRO ARG PRO ILE ARG VAL 0.465753 0.885714
36 ALA VAL PRO ILE ALA GLN LYS 0.464286 0.734375
37 ASN ARG PRO ILE LEU SER LEU 0.463235 0.897059
38 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.46087 0.746032
39 THR PRO ARG ARG SER MLZ SER ALA 0.458015 0.911765
40 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.456954 0.826087
41 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.456522 0.939394
42 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.456376 0.911765
43 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.455696 0.863014
44 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.453333 0.885714
45 MET CYS PRO ARG MET THR ALA VAL MET 0.452703 0.898551
46 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.452703 0.869565
47 ACE PRO PRO PRO VAL PRO PRO ARG ARG ARG 0.451613 0.80597
48 ALA ARG 9AT 0.45098 0.730159
49 DTY ILE ARG LEU LPD 0.448529 0.84058
50 PHE PRO ARG 0.446281 0.769231
51 PRO PRO LYS ARG ILE ALA 0.446043 0.876923
52 3BY PRO LYS ARG ILE ALA 0.446043 0.84058
53 LEU PRO PHE GLU ARG ALA THR ILE MET 0.444444 0.861111
54 ACE ARG THR PRO SEP LEU PRO THR PIP 0.444444 0.802632
55 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.442953 0.852941
56 SER PRO LYS ARG ILE ALA 0.439394 0.907692
57 5JP PRO LYS ARG ILE ALA 0.437037 0.880597
58 VAL MET ALA PRO ARG THR LEU PHE LEU 0.435897 0.847222
59 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.435294 0.84
60 ILE SER PRO ARG THR LEU ASP ALA TRP 0.435294 0.863014
61 PRO SER ILE ASP ARG SER THR LYS PRO 0.434211 0.940298
62 SER SER TYR ARG ARG PRO VAL GLY ILE 0.431373 0.887324
63 ASP LEU THR ARG PRO 0.430769 0.924242
64 HIS HIS ALA SER PRO ARG LYS 0.430464 0.826087
65 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.42953 0.873239
66 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.429379 0.807692
67 ARG PRO PRO LYS PRO ARG PRO ARG 0.428571 0.8125
68 LYS ARG ARG ARG HIS PRO SER 0.426573 0.823529
69 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.425287 0.818182
70 ARG ARG ALA SEP ALA PRO LEU PRO 0.424658 0.808219
71 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.424658 0.826087
72 ARG GLU ARG SER PRO THR ARG 0.424 0.863636
73 ALA ARG THR M3L GLN THR ALA ARG LYS 0.424 0.757143
74 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.423611 0.852941
75 ACE GLN GLU ARG GLU VAL PRO CYS 0.423358 0.808824
76 ACE THR ARG GLU 0.423077 0.730159
77 ARG VAL ALA SER PRO THR SER GLY VAL 0.422535 0.895522
78 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.422222 0.807692
79 ALA ALA ARG KCR SER ALA PRO ALA 0.421769 0.880597
80 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.421384 0.837838
81 ALA VAL PRO ILE ALA GLN 0.420635 0.742424
82 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.42 0.913043
83 VAL PRO LEU ARG PRO MET THR TYR 0.419355 0.837838
84 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.418605 0.826667
85 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.417808 0.880597
86 ARG THR PHE SER PRO THR TYR GLY LEU 0.417722 0.824324
87 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.417323 0.746479
88 ARG SEP PRO VAL PHE SER 0.417219 0.794521
89 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.417143 0.815789
90 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.416667 0.80597
91 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.416667 0.850746
92 DPN PRO DAR CYS NH2 0.415385 0.787879
93 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.415205 0.8
94 ALA ARG SER HIS SEP TYR PRO ALA 0.41358 0.782051
95 SER ARG ASP HIS SER ARG THR PRO MET 0.41358 0.837838
96 ACE GLN THR ALA ARG BTK SER THR 0.413534 0.784615
97 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.413174 0.863014
98 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.412903 0.897059
99 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.412587 0.924242
100 ALA ARG THR MLY GLN THR ALA ARG LYS 0.410853 0.753623
101 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.410853 0.720588
102 ARG PRO LYS PRO LEU VAL ASP PRO 0.410448 0.861538
103 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.409639 0.9
104 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.409639 0.898551
105 ALA ARG THR ALY GLN THR ALA 0.409449 0.742424
106 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.409449 0.746479
107 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.408537 0.940298
108 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.406667 0.802817
109 ALA ALA LEU THR ARG ALA 0.406504 0.734375
110 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.40625 0.897059
111 LEU PRO PHE GLU ARG ALA THR VAL MET 0.406061 0.847222
112 GLY PRO THR ILE GLU GLU VAL ASP 0.406015 0.833333
113 ALA ARG LYS ILE ASP ASN LEU ASP 0.405797 0.705882
114 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.405594 0.8
115 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.403101 0.768116
116 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.402685 0.838235
117 ALA ARG M3L SER 0.401709 0.704225
118 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.4 0.865672
119 ARG PRO MET THR TYR LYS GLY ALA LEU 0.4 0.802632
120 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.4 0.861538
121 GLN THR ALA ARG M3L SER 0.4 0.736111
Similar Ligands (3D)
Ligand no: 1; Ligand: 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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