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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 1443 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 1205 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 1039 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: GLU ARG THR ILE PRO ILE THR ARG GLU; Similar ligands found: 135
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 ARG ARG ARG GLU ARG SER PRO THR ARG 0.624 0.909091
4 ALA PHE ARG ILE PRO LEU THR ARG 0.576642 0.940298
5 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.568182 0.887324
6 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.561538 0.939394
7 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.551471 0.911765
8 ALA MET ALA PRO ARG THR LEU LEU LEU 0.545455 0.871429
9 ARG PRO LYS ARG ILE ALA 0.53125 0.90625
10 TYR PRO LYS ARG ILE ALA 0.518248 0.855072
11 ALA PRO ASP THR ARG PRO 0.515873 0.910448
12 LYS PRO VAL LEU ARG THR ALA 0.514925 0.938462
13 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.504425 0.734375
14 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.503759 0.939394
15 CYS THR PRO SER ARG 0.5 0.893939
16 ALA ASN SER ARG ALY PRO THR SER ILE ILE 0.5 0.913043
17 DPN PRO DAR DTH NH2 0.496 0.892308
18 ALA ILE ARG SER 0.495413 0.703125
19 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.493333 0.898551
20 ALA ARG MLZ SER ALA PRO ALA THR 0.489051 0.898551
21 ALA PRO ASP THR ARG PRO ALA PRO 0.48855 0.910448
22 ALA ARG THR LYS GLN THR ALA ARG LYS 0.488 0.765625
23 ALA ARG THR LYS GLN THR ALA ARG 0.487179 0.75
24 SER ALA PRO ASP THR ARG PRO ALA 0.485294 0.897059
25 DPN PRO DAR ILE NH2 0.484127 0.846154
26 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.483221 0.861111
27 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.479167 0.869565
28 ALA ARG THR MLY GLN THR ALA ARG MLY SER 0.475 0.753623
29 ARG THR PRO SEP LEU PRO THR 0.474453 0.847222
30 LEU PRO PHE ASP ARG THR THR ILE MET 0.474026 0.875
31 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.472868 0.735294
32 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.470199 0.828571
33 ACE ALA ARG THR LYS GLN 0.470085 0.761905
34 LEU ASP PRO ARG 0.467742 0.848485
35 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.465753 0.821918
36 SER HIS PRO ARG PRO ILE ARG VAL 0.465753 0.885714
37 ASN ARG PRO ILE LEU SER LEU 0.463235 0.897059
38 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.462069 0.913043
39 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.461538 0.852941
40 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.46087 0.746032
41 THR PRO ARG ARG SER MLZ SER ALA 0.458015 0.911765
42 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.456954 0.826087
43 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.456376 0.911765
44 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.455782 0.924242
45 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.455696 0.863014
46 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.453333 0.885714
47 MET CYS PRO ARG MET THR ALA VAL MET 0.452703 0.898551
48 ACE PRO PRO PRO VAL PRO PRO ARG ARG ARG 0.451613 0.80597
49 ALA ARG 9AT 0.45098 0.730159
50 ALA ARG THR 4WQ GLN THR ALA ARG LYS SER 0.449153 0.720588
51 DTY ILE ARG LEU LPD 0.448529 0.84058
52 DMG PRO ARG ARG ARG SER ARG LYS PRO 0.447154 0.867647
53 PHE PRO ARG 0.446281 0.769231
54 PRO PRO LYS ARG ILE ALA 0.446043 0.876923
55 3BY PRO LYS ARG ILE ALA 0.446043 0.84058
56 ACE ARG THR PRO SEP LEU PRO THR PIP 0.444444 0.802632
57 LEU PRO PHE GLU ARG ALA THR ILE MET 0.444444 0.861111
58 ARG ARG ARG ARG ARG ARG ARG ARG ARG ARG 0.443396 0.634921
59 ARG ARG ARG ARG ARG ARG ARG ARG 0.443396 0.634921
60 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.442953 0.852941
61 SER PRO LYS ARG ILE ALA 0.439394 0.907692
62 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.4375 0.837838
63 5JP PRO LYS ARG ILE ALA 0.436508 0.865672
64 VAL MET ALA PRO ARG THR LEU PHE LEU 0.435897 0.847222
65 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.435294 0.84
66 ILE SER PRO ARG THR LEU ASP ALA TRP 0.435294 0.863014
67 ACE PRO ARG ASN 0.435185 0.784615
68 ACE PRO ARG TYR 0.435185 0.784615
69 PRO SER ILE ASP ARG SER THR LYS PRO 0.434211 0.940298
70 SER SER TYR ARG ARG PRO VAL GLY ILE 0.431373 0.887324
71 ASP LEU THR ARG PRO 0.430769 0.924242
72 HIS HIS ALA SER PRO ARG LYS 0.430464 0.826087
73 THR PRO ARG VAL THR GLY GLY GLY ALA MET 0.42953 0.873239
74 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.429379 0.807692
75 LYS ARG ARG ARG HIS PRO SER 0.426573 0.823529
76 ILE LYS ARG SER LYS LYS ASN SER LEU ALA 0.426087 0.71875
77 SER PRO ARG LEU PRO LEU LEU GLU SER 0.425373 0.846154
78 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.425287 0.818182
79 PRO ARG ARG PRO VAL ILE MET ARG ARG 0.424658 0.826087
80 ARG ARG ALA SEP ALA PRO LEU PRO 0.424658 0.808219
81 ARG GLU ARG SER PRO THR ARG 0.424 0.863636
82 ACE GLN GLU ARG GLU VAL PRO CYS 0.423358 0.808824
83 ACE THR ARG GLU 0.423077 0.730159
84 ARG VAL ALA SER PRO THR SER GLY VAL 0.422535 0.895522
85 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.422222 0.807692
86 ALA ALA ARG KCR SER ALA PRO ALA 0.421769 0.880597
87 ALA VAL PRO ILE ALA GLN 0.420635 0.742424
88 ALA VAL PRO ILE ALA GLN LYS 0.419643 0.734375
89 ALA VAL PRO ILE ALA GLN LYS SER GLU 0.419643 0.734375
90 VAL PRO LEU ARG PRO MET THR TYR 0.419355 0.837838
91 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.418605 0.826667
92 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.417808 0.880597
93 ARG THR PHE SER PRO THR TYR GLY LEU 0.417722 0.824324
94 ALA ARG THR M3L GLN THR ALA ARG LYS 0.417323 0.746479
95 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.417323 0.746479
96 ARG SEP PRO VAL PHE SER 0.417219 0.794521
97 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.417143 0.815789
98 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.416667 0.850746
99 VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.416667 0.80597
100 DPN PRO DAR CYS NH2 0.415385 0.787879
101 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.415205 0.8
102 SER ARG ASP HIS SER ARG THR PRO MET 0.41358 0.837838
103 ALA ARG SER HIS SEP TYR PRO ALA 0.41358 0.782051
104 ACE GLN THR ALA ARG BTK SER THR 0.413534 0.784615
105 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.413174 0.863014
106 ALA THR ALY ALA ALA ARG ALY SER ALA PRO 0.412587 0.924242
107 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.410853 0.720588
108 ALA ARG THR MLY GLN THR ALA ARG LYS 0.410853 0.753623
109 ARG PRO LYS PRO LEU VAL ASP PRO 0.410448 0.861538
110 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.409639 0.9
111 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.409639 0.898551
112 ALA ARG THR ALY GLN THR ALA 0.409449 0.742424
113 ALA ARG THR M3L GLN THR ALA 0.409449 0.746479
114 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.409449 0.746479
115 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.408537 0.940298
116 THR LYS PRO ARG 0.408333 0.8125
117 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.40678 0.773333
118 ARG PRO GLN VAL PRO LEU ARG PRO MET 0.406667 0.802817
119 ALA ALA LEU THR ARG ALA 0.406504 0.734375
120 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.40625 0.897059
121 LEU PRO PHE GLU ARG ALA THR VAL MET 0.406061 0.847222
122 GLY PRO THR ILE GLU GLU VAL ASP 0.406015 0.833333
123 ALA ARG LYS ILE ASP ASN LEU ASP 0.405797 0.705882
124 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.405594 0.8
125 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.40458 0.735294
126 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.403101 0.768116
127 ALA ARG THR MLY GLN THR ALA 0.403101 0.768116
128 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.402878 0.820895
129 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.402685 0.838235
130 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.402516 0.814286
131 ALA ARG M3L SER 0.401709 0.704225
132 LYS GLY PRO PRO LEU PRO ARG PRO ARG VAL 0.4 0.861538
133 GLN THR ALA ARG M3L SER 0.4 0.736111
134 ARG PRO MET THR TYR LYS GLY ALA LEU 0.4 0.802632
135 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.4 0.865672
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: 46
This union binding pocket(no: 1) in the query (biounit: 4m5s.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2BVE PH5 None
2 3EM0 CHD None
3 3I7V B4P 3.44828
4 1H3F TYE 4.5977
5 2RCU BUJ 4.5977
6 1MJT ITU 4.5977
7 5BVE 4VG 5.74713
8 5WHT SIA GAL GLC 6.89655
9 5WHT SIA GAL 6.89655
10 5WHT SIA 6.89655
11 4RF7 ARG 8.04598
12 3DLG GWE 8.04598
13 1RZX ACE VAL LYS GLU SER LEU VAL 8.04598
14 4HVA 4HV 8.04598
15 4WOE ADP 8.04598
16 3QDX CBS 9.1954
17 3QDY CBS 9.1954
18 1PVC ILE SER GLU VAL 9.1954
19 3QDW NDG 9.1954
20 3TCT 3MI 9.1954
21 3QDV NDG 9.1954
22 1KQR MNA 9.1954
23 1NME 159 10.3448
24 4OGQ 1O2 10.3448
25 3G2Y GF4 10.3448
26 5N5U 7N8 10.3448
27 1T7Q COA 10.3448
28 1T7Q 152 10.3448
29 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 11.4943
30 3GDN MXN 11.4943
31 5IE3 AMP 11.4943
32 5IE3 OXD 11.4943
33 1TZD ADP 11.4943
34 1LOJ URI 11.4943
35 5VKM GAL SIA 12.6437
36 5FPE 3TR 13.7931
37 3RS8 ALA TRP LEU PHE GLU ALA 13.7931
38 5LLT DND 13.7931
39 4U8P UDP 14.9425
40 2XOC ADE 14.9425
41 4U03 GTP 16.092
42 4U03 TLL 16.092
43 1WMA NDP 18.3908
44 1WMA AB3 18.3908
45 1ELI PYC 18.3908
46 1RJW ETF 22.9885
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