Receptor
PDB id Resolution Class Description Source Keywords
3LM1 2.1 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE ANALYSIS OF MACLURA POMIFERA AGGLUTININ CO P-NITROPHENYL-GALNAC MACLURA POMIFERA MACLURA POMIFERA AGGLUTININ MPA MPA COMPLEX (P)-NITROPHENGALNAC LECTIN SUGAR BINDING PROTEIN
Ref.: CHARACTERIZATION OF THE SECONDARY BINDING SITES OF POMIFERA AGGLUTININ BY GLYCAN ARRAY AND CRYSTALLOGR ANALYSES. GLYCOBIOLOGY V. 20 1643 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LEC A:134;
C:134;
E:134;
G:134;
I:134;
K:134;
M:134;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
 Kd = 20 uM
342.301 C14 H18 N2 O8 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LLZ 1.55 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE ANALYSIS OF MACLURA POMIFERA AGGLUTININ CO GAL-BETA-1,3-GALNAC MACLURA POMIFERA MACLURA POMIFERA AGGLUTININ MPA MPA COMPLEX GAL-BETA-1 3LECTIN SUGAR BINDING PROTEIN
Ref.: CHARACTERIZATION OF THE SECONDARY BINDING SITES OF POMIFERA AGGLUTININ BY GLYCAN ARRAY AND CRYSTALLOGR ANALYSES. GLYCOBIOLOGY V. 20 1643 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
4 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
5 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
6 5J51 - GLA GLA n/a n/a
7 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
8 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
9 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
10 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
11 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
12 4AKB - GAL C6 H12 O6 C([C@@H]1[....
13 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
14 1JOT - A2G GAL n/a n/a
15 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
16 1M26 - A2G GAL n/a n/a
17 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
50% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3LLZ Kd = 16 uM NGA GAL n/a n/a
2 3LM1 Kd = 20 uM LEC C14 H18 N2 O8 CC(=O)N[C@....
3 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
4 5J4X - MBG GAL n/a n/a
5 4R6O Ka = 335000 M^-1 ZZ1 GLA n/a n/a
6 4R6N Ka = 150 M^-1 MBG C7 H14 O6 CO[C@H]1[C....
7 5JM1 - AMG C7 H14 O6 CO[C@@H]1[....
8 5J51 - GLA GLA n/a n/a
9 5J4T - MBG C7 H14 O6 CO[C@H]1[C....
10 1UGX Ka = 806000 M^-1 MGC GAL n/a n/a
11 4R6P Ka = 12900 M^-1 ZZ1 GAL n/a n/a
12 1PXD Ka = 6500 M^-1 SFP C44 H34 N4 O12 S4 c1c(ccc(c1....
13 4R6R Ka = 2370 M^-1 147 C12 H15 N O8 c1cc(ccc1[....
14 4AKC - A2G GAL n/a n/a
15 4AKB - GAL C6 H12 O6 C([C@@H]1[....
16 1KUJ - MMA C7 H14 O6 CO[C@@H]1[....
17 1JOT - A2G GAL n/a n/a
18 1JAC - AMG C7 H14 O6 CO[C@@H]1[....
19 1M26 - A2G GAL n/a n/a
20 1TOQ - AMG C7 H14 O6 CO[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LEC; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 6ZC 1 1
2 LEC 1 1
3 6Y2 0.767123 0.953125
4 LEC NGA 0.767123 0.953125
5 A2G NPO GAL 0.68 0.968254
6 KHP 0.59375 0.777778
7 NBZ GLA 0.590909 0.836066
8 147 0.590909 0.836066
9 PNW 0.590909 0.836066
10 MBE 0.590909 0.836066
11 GLA NPO 0.590909 0.836066
12 PNA 0.590909 0.836066
13 PNG 0.590909 0.836066
14 BDP NPO NDG BDP NDG 0.557895 0.953125
15 PNJ 0.542857 0.887097
16 MAG 0.53125 0.640625
17 2F8 0.53125 0.640625
18 NPJ 0.512821 0.809524
19 RCB 0.5 0.809524
20 NGB 0.493671 0.809524
21 NG1 0.478261 0.701493
22 GN1 0.478261 0.701493
23 NSQ 0.466667 0.657895
24 MAN NAG 0.453333 0.68254
25 JFZ 0.450704 0.737705
26 GAL NGA 0.448718 0.646154
27 SER A2G 0.447368 0.692308
28 GYU 0.447368 0.619718
29 C3G 0.445946 0.754098
30 3YW 0.445946 0.650794
31 MBG NAG 0.441558 0.661538
32 14T 0.439024 0.666667
33 MBG A2G 0.435897 0.661538
34 GAA 0.434211 0.852459
35 TNR 0.428571 0.676923
36 MMA MAN NAG 0.428571 0.661538
37 GUM 0.427083 0.695652
38 A2G NAG 0.423077 0.703125
39 BDP NPO GNS BDP GNS BDP GNS 0.423077 0.753247
40 GDL NAG 0.423077 0.703125
41 LAM 0.421053 0.772727
42 MAN MAN NAG 0.418605 0.661538
43 BMX BMX BMX BM3 0.418605 0.735294
44 UMG 0.418367 0.695652
45 GAL NAG 0.417722 0.68254
46 BDP NPO GNS BDP 0.413462 0.74026
47 NDG NAG 0.4125 0.71875
48 NAG 0.409091 0.655738
49 NDG 0.409091 0.655738
50 NGA 0.409091 0.655738
51 HSQ 0.409091 0.655738
52 A2G 0.409091 0.655738
53 BM3 0.409091 0.655738
54 NAG NAG NAG NAG NAG NAG NAG NAG 0.402439 0.71875
55 NAG NAG NAG NAG NAG NAG 0.402439 0.71875
56 NDG NAG NAG NAG NAG 0.402439 0.71875
57 NAG NAG NAG NAG NAG 0.402439 0.71875
58 NM9 NAG 0.402299 0.69697
Similar Ligands (3D)
Ligand no: 1; Ligand: LEC; Similar ligands found: 10
No: Ligand Similarity coefficient
1 OAN 0.9022
2 BO1 0.8851
3 2Q8 0.8830
4 ECZ 0.8829
5 BJ4 0.8744
6 40W 0.8682
7 F1T 0.8657
8 GAL NPO 0.8647
9 ZZ1 GLA 0.8578
10 GAL PHB 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LLZ; Ligand: NGA GAL; 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: 3llz.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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