Receptor
PDB id Resolution Class Description Source Keywords
4L8Q 2.3 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF CANAVALIA GRANDIFLORA SEED LECTIN COMPL X-MAN. CANAVALIA GRANDIFLORA JELLY ROLL DOMAIN LECTIN CARBOHYDRATE/SUGAR BINDING PROTEBODIES SUGAR BINDING PROTEIN PLANT PROTEIN
Ref.: VASORELAXANT ACTIVITY OF CANAVALIA GRANDIFLORA SEED A STRUCTURAL ANALYSIS. ARCH.BIOCHEM.BIOPHYS. V. 543 31 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:306;
A:305;
Invalid;
Invalid;
none;
none;
submit data
112.411 Cd [Cd+2...
SO4 A:304;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
CA A:301;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GOL A:307;
A:308;
A:309;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MN A:302;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
XMM A:303;
Valid;
none;
submit data
408.629 C14 H15 Br Cl N O6 c1cc(...
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: XMM; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 XMM 1 1
2 SA0 0.430556 0.653846
3 6GR 0.426667 0.641509
4 CWK 0.414634 0.740741
5 56N 0.405797 0.647059
6 GAT 0.4 0.654545
Similar Ligands (3D)
Ligand no: 1; Ligand: XMM; Similar ligands found: 46
No: Ligand Similarity coefficient
1 MAN MNM 0.9230
2 MAN IFM 0.9213
3 MAN G63 0.9202
4 DGO MAN 0.9183
5 7D1 MAN 0.9172
6 BGC GLC 0.9115
7 DGO Z61 0.9115
8 GLC IFM 0.9095
9 GLC GLC 0.9058
10 MAN MAN 0.9053
11 GLC BGC 0.9003
12 GAA 0.8970
13 NOJ GLC 0.8953
14 SGC GLC 0.8932
15 GLC GLA 0.8923
16 GLA BEZ 0.8911
17 BGC BGC 0.8903
18 IFM BMA 0.8881
19 BMA IFM 0.8881
20 GLA GLC 0.8877
21 IFM MAN 0.8877
22 MMA MAN 0.8864
23 ZEL MAN 0.8858
24 PNA 0.8840
25 BQZ 0.8838
26 BMA BMA 0.8836
27 MYG 0.8834
28 NXB 0.8823
29 BMA MVL 0.8798
30 MA1 GLC 0.8788
31 BGC GLA 0.8774
32 RR7 GLC 0.8747
33 RZM 0.8728
34 MAN BMA 0.8695
35 LI4 0.8672
36 ZZ1 GLA 0.8641
37 9FN 0.8610
38 IMH 0.8602
39 H52 0.8581
40 RFZ 0.8576
41 CL9 0.8556
42 MBG GLA 0.8555
43 FM2 0.8543
44 7D0 0.8540
45 BGC GAL 0.8533
46 GMP 0.8517
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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