Receptor
PDB id Resolution Class Description Source Keywords
3SJ9 2.4 Å EC: 3.4.22.28 CRYSTAL STRUCTURE OF THE C147A MUTANT 3C OF CVA16 IN COMPLEX FAGLRQAVTQ PEPTIDE HUMAN COXSACKIEVIRUS A16 BINDING TO ITS SUBSTRATE-PEPTIDE CHYMOTRYPSIN-LIKE FOLD PRHYDROLASE
Ref.: ENTEROVIRUS 71 AND COXSACKIEVIRUS A16 3C PROTEASES: TO RUPINTRIVIR AND THEIR SUBSTRATES AND ANTI-HAND, MOUTH DISEASE VIRUS DRUG DESIGN. J.VIROL. V. 85 10319 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PHE ALA GLY LEU ARG GLN ALA VAL THR GLN B:1;
 Valid;
 none;
 submit data
871.995 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SJK 2.1 Å EC: 3.4.22.28 CRYSTAL STRUCTURE OF THE C147A MUTANT 3C FROM ENTEROVIRUS 71 HUMAN ENTEROVIRUS 71 CHYMOTRYPSIN-LIKE FOLD PROTEASE HYDROLASE
Ref.: ENTEROVIRUS 71 AND COXSACKIEVIRUS A16 3C PROTEASES: TO RUPINTRIVIR AND THEIR SUBSTRATES AND ANTI-HAND, MOUTH DISEASE VIRUS DRUG DESIGN. J.VIROL. V. 85 10319 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3SJK - LYS PRO VAL LEU ARG THR ALA n/a n/a
2 3SJ9 - PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 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 3 families.
1 3SJK - LYS PRO VAL LEU ARG THR ALA n/a n/a
2 3SJ9 - PHE ALA GLY LEU ARG GLN ALA VAL THR GLN n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SJK - LYS PRO VAL LEU ARG THR ALA n/a n/a
2 3SJ9 - PHE ALA GLY LEU ARG GLN ALA VAL THR GLN n/a n/a
3 2XYA Kd = 200 uM 7L4 C15 H11 N O c1ccc(cc1)....
4 6KU8 - AG7 C31 H41 F N4 O7 CCOC(=O)CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PHE ALA GLY LEU ARG GLN ALA VAL THR GLN; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 PHE ALA GLY LEU ARG GLN ALA VAL THR GLN 1 1
2 ACE GLU ALA GLN THR ARG LEU 0.611111 0.961538
3 ARG LEU GLN ARG ARG ARG GLU THR GLN VAL 0.605505 0.943396
4 GLU ALA GLN THR ARG LEU 0.576577 0.980392
5 MET ABA LEU ARG MET THR ALA VAL MET 0.563025 0.859649
6 ALA ARG THR M3L GLN THR ALA ARG 0.5625 0.793651
7 THR ARG ARG GLU THR GLN LEU 0.555556 0.943396
8 MET CYS LEU ARG MET THR ALA VAL MET 0.54918 0.859649
9 ARG ARG ARG GLU THR GLN VAL 0.537736 0.924528
10 MET CYS LEU ARG NLE THR ALA VAL MET 0.536 0.844828
11 ALA ARG THR MLY GLN 0.522936 0.833333
12 ALA ARG THR M3L GLN THR ALA ALA LYS ALA 0.508197 0.793651
13 ACE CSO ARG ALA THR LYS MET LEU 0.508065 0.769231
14 SAC ARG GLY THR GLN THR GLU 0.504274 0.907407
15 HIS GLY ALA ALA ARG ALA GLU VAL HIS LEU 0.5 0.846154
16 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.492857 0.772727
17 ALA ARG THR MLY GLN THR ALA ARG TYR 0.492188 0.746269
18 ALA ARG THR LYS GLN THR ALA ARG LYS 0.491525 0.87037
19 ALA ARG THR MLZ GLN THR ALA ARG LYS 0.487603 0.827586
20 ALA ALA LEU THR ARG ALA 0.481818 0.941176
21 ARG VAL ALA GLN LEU GLU GLN VAL TYR ILE 0.481203 0.810345
22 ALA DA2 THR M3L GLN THR ALA ARG ALA 0.473282 0.793651
23 LYS ALA ARG VAL LEU ALA GLU ALA MET SER 0.472 0.818182
24 GLN ARG ALA THR LYS MET NH2 0.467213 0.842105
25 ACE GLN THR ALA ARG PRK SER THR 0.463415 0.857143
26 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.460938 0.836364
27 ALA GLN THR ALA ARG ALY SER THR 0.459677 0.824561
28 ARG GLN ALA SEP LEU SER ILE SER VAL 0.458647 0.803279
29 LEU GLU LYS ALA ARG GLY SER THR TYR 0.458333 0.836066
30 ALA ARG THR MLZ GLN THR ALA ARG LYS TYR 0.457627 0.842105
31 ALA ARG THR M3L GLN THR ALA 2MR LYS 0.456897 0.777778
32 ALA ARG THR ALY GLN THR ALA 0.456897 0.839286
33 THR PHE GLN ALA PSA LEU ARG GLU 0.454545 0.87931
34 ALA ARG THR GLU LEU TYR ARG SER LEU 0.454545 0.833333
35 ACE GLN LEU VAL THR SER LEU 0.453704 0.777778
36 ALA ARG THR M3L GLN THR ALA ARG LYS SER 0.452991 0.777778
37 VAL ALA ARG SER 0.45098 0.865385
38 ARG ARG ALA THR LYS MET NH2 0.45 0.810345
39 ALA ARG THR MLY GLN THR ALA ARG LYS TYR 0.449153 0.803279
40 VAL LEU ARG ASP ASP LEU LEU GLU ALA 0.447368 0.867925
41 ASN ARG LEU LEU LEU THR GLY 0.446429 0.943396
42 ALA ARG THR MLY GLN THR ALA ARG LYS 0.445378 0.816667
43 GLN THR ALA ARG M3L SER 0.443548 0.765625
44 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.442857 0.8
45 LEU PRO PHE GLU ARG ALA THR VAL MET 0.441558 0.728571
46 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.441176 0.71875
47 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.438596 0.872727
48 ACE GLN THR ALA ARG KCR SER THR 0.4375 0.839286
49 ALA ARG THR M3L GLN THR ALA ARG LYS 0.435897 0.761905
50 ARG ARG ALA ALA 0.435644 0.807692
51 ACE GLN THR ALA ARG BTK SER THR 0.435484 0.890909
52 ASN SER THR LEU GLN 0.435185 0.759259
53 LYS LEU VAL GLN LEU LEU THR THR THR 0.434783 0.830189
54 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.434783 0.742424
55 MET CYS PRO ARG MET THR ALA VAL MET 0.433566 0.724638
56 SER ASP TYR GLN ARG LEU 0.433333 0.842105
57 GLU ALA THR GLN LEU MET ASN 0.433333 0.763636
58 ACE ALA ARG THR GLU VAL TYR NH2 0.433071 0.859649
59 ALA GLN PHE SER ALA SER ALA SER ARG 0.430894 0.839286
60 GLN THR ALA ARG M3L SER THR GLY 0.430769 0.765625
61 GLY ASN PHE LEU GLN SER ARG 0.430769 0.877193
62 ALA ARG ALA ALA ALA ALA ALA ALA ALA 0.43 0.823529
63 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.427536 0.695652
64 GLU THR VAL ARG PHE GLN SER ASP 0.426471 0.890909
65 PTR LEU ARG VAL ALA 0.424 0.692308
66 ALA ARG THR ALA ALA THR ALA ARG LYS SER 0.423423 0.884615
67 GLN ARG SER THR SEP THR 0.422764 0.8
68 LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL 0.422764 0.867925
69 GLY ALA ALA ARG ALA GLU VAL TYR LEU ARG 0.422535 0.783333
70 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.422222 0.816667
71 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.422222 0.765625
72 ALA ASN SER ARG VAL GLN ASP SER ILE ILE 0.421875 0.875
73 ALA 2MR THR MLY GLN THR ALA ALA 0.421875 0.819672
74 ASN ARG LEU MET LEU THR GLY 0.421488 0.877193
75 LYS PRO VAL LEU ARG THR ALA 0.419118 0.78125
76 VAL ARG SER ARG ARG ABA LEU ARG LEU 0.418803 0.872727
77 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.418301 0.784615
78 ILE GLN GLN SER ILE GLU ARG ILE 0.418033 0.888889
79 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.415929 0.903846
80 ARG GLY TYR VAL TYR GLN GLY LEU 0.414815 0.813559
81 ALA ARG LYS LEU ASP 0.414414 0.867925
82 THR ARG SER GLY ALY VAL MET ARG ARG LEU 0.412698 0.745763
83 ARG ARG GLU VAL HIS THR TYR TYR 0.409722 0.731343
84 ARG VAL LEU PHE GLU ALA MET 0.408759 0.75
85 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.408759 0.694915
86 ALA ARG 9AT 0.408163 0.901961
87 PHE TYR ARG ALA LEU MET 0.407407 0.730159
88 PHE GLU ASP LEU ARG VAL SER SER PHE 0.407143 0.844828
89 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.407143 0.844828
90 ARG ASP ARG ALA ALA LYS LEU 0.40708 0.830189
91 THR ILE MET MET GLN ARG GLY 0.406504 0.877193
92 ARG GLU ALA ALA 0.40566 0.843137
93 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.404255 0.79661
94 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.403974 0.757576
95 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.403226 0.859649
96 THR PRO THR ARG ASP VAL ALA THR SER PRO 0.402878 0.746269
97 SER SER ILE GLU PHE ALA ARG LEU 0.402878 0.859649
98 ALA ARG THR LYS GLN THR ALA ARG 0.401709 0.886792
99 SER GLU ILE GLU PHE ALA ARG LEU 0.40146 0.875
100 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.40146 0.8
101 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.401361 0.757576
102 LEU PRO PHE GLU ARG ALA THR ILE MET 0.4 0.71831
103 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.4 0.777778
104 LYS GLN THR ALA ARG M3L SER THR GLY 0.4 0.765625
Similar Ligands (3D)
Ligand no: 1; Ligand: PHE ALA GLY LEU ARG GLN ALA VAL THR GLN; 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 : 3SJK; Ligand: LYS PRO VAL LEU ARG THR ALA; 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: 3sjk.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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