Receptor
PDB id Resolution Class Description Source Keywords
1HQW 2.4 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE COMPLEX OF CONCANAVALIN A WITH A TRIPEPTIDE YPY CANAVALIA ENSIFORMIS BETA SHEETS LECTIN BINDING
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX OF CONCANAVALIN A AND TRIPEPTIDE J.PROTEIN CHEM. V. 20 59 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:241;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
MN A:240;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
PTD A:2001;
Invalid;
none;
submit data
100.116 C5 H8 O2 C(CC=...
TYR PRO TYR B:3001;
Valid;
none;
submit data
441.484 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JN2 1.9 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF MESO-TETRASULPHONATOPHENYL PORPHYRIN CO WITH CONCANAVALIN A CANAVALIA ENSIFORMIS LECTIN SUGAR BINDING PROTEIN
Ref.: FUNCTIONAL EQUALITY IN THE ABSENCE OF STRUCTURAL SI AN ADDED DIMENSION TO MOLECULAR MIMICRY J.BIOL.CHEM. V. 276 39277 2000
Members (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4CZS - 8LR GLY TRP TYR XSN n/a n/a
2 5U3E - MMA C7 H14 O6 CO[C@@H]1[....
3 2CYF - GLC GLC n/a n/a
4 1JN2 Ka = 12200 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
5 1CVN - MAN MAN MAN n/a n/a
6 2OW4 - MMA MAN n/a n/a
7 2D7F - DBB C4 H9 N O2 CC[C@H](C(....
8 2P2K - MMA MAN n/a n/a
9 2EF6 - MMA MAN n/a n/a
10 2P37 - ZEL MAN n/a n/a
11 4PF5 - M3N C9 H15 N3 O6 c1c(nnn1[C....
12 1GIC - GYP C7 H14 O6 CO[C@@H]1[....
13 1JW6 - MET TYR TRP TYR PRO TYR n/a n/a
14 4K21 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
15 1ONA - MMA MAN MAN n/a n/a
16 4L8Q - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
17 2OVU - MMA MAN n/a n/a
18 2CY6 - GLC GLC n/a n/a
19 1I3H - MAN MAN n/a n/a
20 1HQW - TYR PRO TYR n/a n/a
21 4K1Y - MMA MAN n/a n/a
22 2P34 - MMA MAN n/a n/a
23 4K1Z - MMA MAN n/a n/a
24 5CNA - MMA C7 H14 O6 CO[C@@H]1[....
25 3JU9 - DBB C4 H9 N O2 CC[C@H](C(....
26 3D4K - H1M MAN MAN n/a n/a
27 1QDC - MMA MAN n/a n/a
70% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4CZS - 8LR GLY TRP TYR XSN n/a n/a
2 5U3E - MMA C7 H14 O6 CO[C@@H]1[....
3 2CYF - GLC GLC n/a n/a
4 1JN2 Ka = 12200 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
5 1CVN - MAN MAN MAN n/a n/a
6 2OW4 - MMA MAN n/a n/a
7 2D7F - DBB C4 H9 N O2 CC[C@H](C(....
8 2P2K - MMA MAN n/a n/a
9 2EF6 - MMA MAN n/a n/a
10 2P37 - ZEL MAN n/a n/a
11 4PF5 - M3N C9 H15 N3 O6 c1c(nnn1[C....
12 1GIC - GYP C7 H14 O6 CO[C@@H]1[....
13 1JW6 - MET TYR TRP TYR PRO TYR n/a n/a
14 4K21 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
15 1ONA - MMA MAN MAN n/a n/a
16 4L8Q - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
17 2OVU - MMA MAN n/a n/a
18 2CY6 - GLC GLC n/a n/a
19 1I3H - MAN MAN n/a n/a
20 1HQW - TYR PRO TYR n/a n/a
21 4K1Y - MMA MAN n/a n/a
22 2P34 - MMA MAN n/a n/a
23 4K1Z - MMA MAN n/a n/a
24 5CNA - MMA C7 H14 O6 CO[C@@H]1[....
25 3JU9 - DBB C4 H9 N O2 CC[C@H](C(....
26 3D4K - H1M MAN MAN n/a n/a
27 1QDC - MMA MAN n/a n/a
28 1MVQ - MMA C7 H14 O6 CO[C@@H]1[....
29 3U4X - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
30 3A0K - ABA C4 H9 N O2 CC[C@@H](C....
31 2JE7 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
32 5UUY - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
33 6CJ9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
34 3SH3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
35 2JE9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
36 3RS6 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
37 2JDZ - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
38 2JEC - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
39 1DGL - MMA MAN MAN n/a n/a
40 5TG3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
50% Homology Family (40)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 4CZS - 8LR GLY TRP TYR XSN n/a n/a
2 5U3E - MMA C7 H14 O6 CO[C@@H]1[....
3 2CYF - GLC GLC n/a n/a
4 1JN2 Ka = 12200 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
5 1CVN - MAN MAN MAN n/a n/a
6 2OW4 - MMA MAN n/a n/a
7 2D7F - DBB C4 H9 N O2 CC[C@H](C(....
8 2P2K - MMA MAN n/a n/a
9 2EF6 - MMA MAN n/a n/a
10 2P37 - ZEL MAN n/a n/a
11 4PF5 - M3N C9 H15 N3 O6 c1c(nnn1[C....
12 1GIC - GYP C7 H14 O6 CO[C@@H]1[....
13 1JW6 - MET TYR TRP TYR PRO TYR n/a n/a
14 4K21 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
15 1ONA - MMA MAN MAN n/a n/a
16 4L8Q - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
17 2OVU - MMA MAN n/a n/a
18 2CY6 - GLC GLC n/a n/a
19 1I3H - MAN MAN n/a n/a
20 1HQW - TYR PRO TYR n/a n/a
21 4K1Y - MMA MAN n/a n/a
22 2P34 - MMA MAN n/a n/a
23 4K1Z - MMA MAN n/a n/a
24 5CNA - MMA C7 H14 O6 CO[C@@H]1[....
25 3JU9 - DBB C4 H9 N O2 CC[C@H](C(....
26 3D4K - H1M MAN MAN n/a n/a
27 1QDC - MMA MAN n/a n/a
28 1MVQ - MMA C7 H14 O6 CO[C@@H]1[....
29 3U4X - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
30 3A0K - ABA C4 H9 N O2 CC[C@@H](C....
31 2JE7 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
32 5UUY - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
33 6CJ9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
34 3SH3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
35 2JE9 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
36 3RS6 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
37 2JDZ - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
38 2JEC - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
39 1DGL - MMA MAN MAN n/a n/a
40 5TG3 - XMM C14 H15 Br Cl N O6 c1cc(c(c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TYR PRO TYR; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 TYR PRO TYR 1 1
2 ACE PRO ALA PRO TYR 0.670732 0.85
3 TYR PRO PHE PHE NH2 0.639535 0.963636
4 TYR PRO SER LYS PRO ASP ASN PRO GLY GLU 0.6 0.836066
5 HIS PRO PHE 0.573034 0.844828
6 GLU GLU ASN ASP PRO ASP TYR 0.557895 0.866667
7 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.54717 0.870968
8 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.534884 0.810345
9 DPN PRO ARG 0.532609 0.770492
10 TYR SEP PRO THR SEP PRO SER 0.519231 0.742857
11 THR PRO PRO SER PRO PHE 0.510417 0.806452
12 TRP PRO TRP 0.505376 0.877193
13 ACE PRO ALA PRO PHE 0.5 0.783333
14 MET TYR TRP TYR PRO TYR 0.491525 0.84375
15 TRP ASP ILE PRO PHE 0.489583 0.770492
16 PRO PHQ PHE 0.488372 0.810345
17 TYR PRO LYS ARG ILE ALA 0.487179 0.776119
18 GLU PRO VAL GLU THR THR ASP TYR 0.486726 0.825397
19 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.476562 0.794118
20 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.46729 0.896552
21 LYS PRO LYS 0.464286 0.803571
22 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.463636 0.852459
23 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.458333 0.8125
24 VAL PRO LEU 0.45 0.775862
25 GLN ASN TYR PRO ILE VAL GLN 0.444444 0.8125
26 TYR TYR SER ILE ILE PRO HIS SER ILE 0.443548 0.782609
27 DPN PRO DAR CYS NH2 0.442308 0.703125
28 PHE PRO ARG 0.438776 0.737705
29 DHI PRO PHE HIS LEU LEU VAL TYR 0.43609 0.857143
30 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.435484 0.818182
31 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.434109 0.771429
32 PRO SER TYR SEP PRO THR SEP PRO SER 0.433333 0.742857
33 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.433071 0.885246
34 DPN PRO DAR DTH NH2 0.429907 0.727273
35 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.429752 0.787879
36 GLN MET PRO THR GLU ASP GLU TYR 0.428571 0.764706
37 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.427481 0.857143
38 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.426357 0.80597
39 LEU PHE GLY TYR PRO VAL TYR VAL 0.42623 0.885246
40 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.42623 0.776119
41 TYR LEU ALA PRO GLY PRO VAL THR ALA 0.421488 0.776119
42 ACE TYR PRO ILE GLN GLU THR 0.420168 0.83871
43 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.419847 0.776119
44 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.419847 0.787879
45 VAL PRO LEU ARG PRO MET THR TYR 0.419847 0.693333
46 GLY TYR 0.418919 0.631579
47 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.41791 0.782609
48 ALA PRO THR 0.417722 0.762712
49 DPN PRO DAR ILE NH2 0.416667 0.681818
50 GLU TYR GLY PRO LYS TRP ASN LYS 0.415929 0.896552
51 ARG VAL SER PRO SER THR SER TYR THR PRO 0.414414 0.78125
52 THR PRO TYR ASP ILE ASN GLN MET LEU 0.413534 0.742857
53 ASN ASP TRP LEU LEU PRO SER TYR 0.413043 0.771429
54 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.413043 0.80303
55 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.412698 0.83871
56 ILE PRO ILE 0.409639 0.758621
57 ALA VAL PRO TRP 0.409524 0.803279
58 TYR ASP LEU SEP LEU PRO PHE PRO 0.409091 0.75
59 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.408759 0.80597
60 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.408 0.75
61 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.406504 0.736111
62 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.40625 0.885246
63 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.40625 0.8
64 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.40625 0.885246
65 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.40625 0.8
66 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.405797 0.84375
67 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.403101 0.782609
68 ASP ASP ASP ASP TYR 0.4 0.603448
69 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.4 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: TYR PRO TYR; 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 : 1JN2; Ligand: SFP; 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: 1jn2.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JN2; Ligand: SFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1jn2.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1JN2; Ligand: SFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1jn2.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1JN2; Ligand: SFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1jn2.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1JN2; Ligand: SFP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1jn2.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
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