Receptor
PDB id Resolution Class Description Source Keywords
5J4X 1.65 Å NON-ENZYME: BINDING STRUCTURE OF TETRAMERIC JACALIN COMPLEXED WITH GAL BETA-(1,3 BETA-OME ARTOCARPUS INTEGER PLANT LECTINS AND SUGAR BINDING PROTEIN GALACTOSE SPECIFIC BETA-PRISM I FOLD POST TRANSLATIONAL PROTEOLYSIS T-ANTIGEPROTEIN REDUCING AND NON-REDUCING SUGARS SUGAR BINDING PR
Ref.: DISTORTION OF THE LIGAND MOLECULE AS A STRATEGY FOR MODULATING BINDING AFFINITY: FURTHER STUDIES INVOLV COMPLEXES OF JACALIN WITH BETA-SUBSTITUTED DISACCHA IUBMB LIFE V. 69 72 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO G:203;
A:203;
D:101;
C:202;
G:201;
C:204;
A:201;
H:101;
C:203;
C:201;
E:201;
E:202;
A:202;
F:101;
G:202;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
IPA A:204;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
MBG GAL I:1;
 Valid;
 none;
 submit data
356.324 n/a O(C)C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UGX 1.6 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF JACALIN- ME-ALPHA-T-ANTIGEN (GAL-BETA(1 GALNAC-ALPHA-O-ME) COMPLEX ARTOCARPUS INTEGER ALL BETA SHEET PROTEIN BETA-PRISM I FOLD GALACTOSE-SPECIFIBINDING PROTEIN
Ref.: STRUCTURAL BASIS OF THE CARBOHYDRATE SPECIFICITIES JACALIN: AN X-RAY AND MODELING STUDY J.MOL.BIOL. V. 332 217 2003
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
2 5J4X - MBG GAL n/a n/a
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[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 4R6Q Ka = 77900 M^-1 NBZ GLA n/a n/a
2 5J4X - MBG GAL n/a n/a
3 4AKC - A2G GAL n/a n/a
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: MBG GAL; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 MBG GAL 1 1
2 MMA MAN MAN 0.696429 1
3 BGC BGC BGC BGC BGC BGC BGC 0.641509 0.942857
4 BGC BGC BGC 0.641509 0.942857
5 GLC BGC BGC BGC 0.641509 0.942857
6 BGC BGC BGC BGC BGC 0.641509 0.942857
7 BGC BGC BGC BGC BGC BGC 0.641509 0.942857
8 MBG GLA 0.62 1
9 BQZ 0.617021 0.857143
10 MGL GAL 0.615385 1
11 MMA 0.613636 0.914286
12 GYP 0.613636 0.914286
13 AMG 0.613636 0.914286
14 MBG 0.613636 0.914286
15 GAL GLA 0.607843 0.942857
16 BGC GAL GLA 0.596491 0.942857
17 MBG NAG 0.583333 0.744681
18 MAN MAN MAN GLC 0.57377 0.942857
19 MMA XYP 0.561404 0.972222
20 BMA MAN MAN MAN 0.560606 0.972222
21 MGC GAL 0.559322 0.744681
22 BGC BGC BGC BGC BGC BGC BGC BGC 0.557377 0.942857
23 NAG BMA MAN MAN MAN MAN MAN 0.549296 0.921053
24 AHR FUB 0.530612 0.810811
25 NAG GAL GAL 0.530303 0.73913
26 BGC GLA GAL 0.528302 0.942857
27 BGC BGC BGC BGC 0.507463 0.942857
28 MMA MAN NAG 0.507246 0.744681
29 OPM MAN MAN 0.492754 0.809524
30 RR7 GLC 0.491228 0.891892
31 MMA GLA ABE 0.485294 0.921053
32 FUC GAL 0.482759 0.942857
33 BGC ZZ1 BGC 0.48 0.772727
34 BMA MAN MAN 0.47619 0.942857
35 GCU BGC 0.47541 0.864865
36 RZM 0.473684 0.659574
37 MAN MAN M6P 0.470588 0.75
38 GAL FUC GAL 0.46875 0.971429
39 IFM BGC 0.466667 0.680851
40 H1M MAN MAN 0.463768 0.921053
41 GTM BGC BGC 0.463768 0.921053
42 GAL SO4 GAL 0.461538 0.634615
43 A2G GAL 0.460317 0.73913
44 BGC GAL NAG GAL 0.459459 0.73913
45 GLC DMJ 0.459016 0.666667
46 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457627 0.942857
47 GLC GLC GLC GLC BGC GLC GLC 0.457627 0.942857
48 MAN BMA BMA BMA BMA BMA BMA 0.457627 0.942857
49 MAN MAN 0.45614 0.888889
50 GAL NAG GAL NAG GAL 0.453333 0.693878
51 NAG GAL NAG GAL 0.453333 0.693878
52 NAG GAL NAG GAL NAG GAL 0.453333 0.68
53 5QP 0.45 0.837838
54 MAN IPD MAN 0.45 0.75
55 FRU BMA 0.45 0.8
56 GLC U8V 0.45 0.918919
57 MMA MAN 0.448276 1
58 GLC EDO GLC 0.442623 0.891892
59 IPD MAN 0.442623 0.704545
60 BGC OXZ 0.442623 0.64
61 9MR 0.442623 0.711111
62 GLC G6P 0.440678 0.75
63 7D1 MAN 0.440678 0.842105
64 MAN MAN BMA 0.439394 0.891892
65 MGL SGC BGC BGC 0.438356 0.921053
66 TVD GAL 0.4375 0.68
67 MAN BMA BMA 0.4375 0.891892
68 NAG GAL 0.4375 0.73913
69 BGC 5VQ GAL GLA 0.4375 0.894737
70 BGC GAL GLA NGA GAL 0.435897 0.73913
71 NOJ GLC 0.435484 0.666667
72 MAN MNM 0.435484 0.673469
73 NOY BGC 0.435484 0.673469
74 BGC XGP 0.428571 0.75
75 ABL 0.428571 0.673469
76 CJX 0.428571 0.6875
77 NAG NAG BMA MAN 0.426829 0.641509
78 BMA MAN MAN MAN MAN 0.426667 0.891892
79 NGT GAL 0.426471 0.666667
80 DGO MAN 0.42623 0.864865
81 GAL NAG GAL 0.424658 0.73913
82 MAN GLA ABE 0.422535 0.918919
83 GPM GLC 0.421875 0.733333
84 MAN G63 0.421875 0.627451
85 GDQ GLC 0.421875 0.64
86 MAN BMA MAN MAN MAN MAN MAN 0.419753 1
87 GLC BGC FUC GAL 0.41791 0.971429
88 GLC NBU GAL GLA 0.41791 0.85
89 BGC FUC GAL 0.41791 0.971429
90 NAG BMA 0.41791 0.66
91 G2F SHG BGC BGC 0.415385 0.846154
92 A2G THR GAL 0.413333 0.653846
93 BGC GAL NAG 0.413333 0.73913
94 MAN MAN MAN 0.410959 0.916667
95 GLC BGC BGC 0.408451 0.891892
96 YZ0 MAN MAN NAG MAN 0.406977 0.744681
97 GLC 7LQ 0.40625 0.837838
98 UMQ 0.405797 0.790698
99 DMU 0.405797 0.790698
100 LMT 0.405797 0.790698
101 LMU 0.405797 0.790698
102 BGC GAL GLA NGA 0.405063 0.73913
103 FRU GLC 0.403226 0.8
104 BGC GAL FUC GLA 0.4 0.971429
105 HSH GLA FUC 0.4 0.772727
106 A2G SER GAL 0.4 0.653846
107 SOR GLC GLC 0.4 0.916667
108 NAG BMA MAN MAN MAN MAN 0.4 0.73913
Similar Ligands (3D)
Ligand no: 1; Ligand: MBG GAL; Similar ligands found: 16
No: Ligand Similarity coefficient
1 GAL GAL 0.9401
2 BGC BGC 0.9339
3 MHD GAL 0.9163
4 NGA GAL 0.8960
5 GLC GAL 0.8920
6 BGC GAL 0.8866
7 ISX 0.8866
8 GAL NGA 0.8857
9 145 0.8837
10 EQV 0.8759
11 FRU GAL 0.8750
12 YIO GAL 0.8742
13 GAL NGT 0.8727
14 TWJ SDY 0.8710
15 LAM 0.8669
16 IFM BMA 0.8623
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UGX; Ligand: MGC 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: 1ugx.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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