Receptor
PDB id Resolution Class Description Source Keywords
5AJB 1.8 Å NON-ENZYME: BINDING X-RAY STRUCTURE OF THE RSL LECTIN IN COMPLEX WITH LEWIS X TETRASACCAHRIDE RALSTONIA SOLANACEARUM SUGAR BINDING PROTEIN LEWIS X BETA-PROPELLER
Ref.: THE HIDDEN CONFORMATION OF LEWIS X, A HUMAN HISTO-B GROUP ANTIGEN, IS A DETERMINANT FOR RECOGNITION BY LECTINS ACS CHEM.BIOL. V. 11 2011 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG FUC H:1;
Valid;
Atoms found LESS than expected: % Diff = 0.04;
submit data
367.351 n/a O=C(N...
NAG FUC GAL G:1;
F:1;
D:1;
I:1;
Valid;
Valid;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.028;
none;
none;
none;
submit data
529.492 n/a O=C(N...
GLA NAG FUC GAL E:1;
Valid;
Atoms found LESS than expected: % Diff = 0.043;
Kd = 25.7 uM
661.607 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BS5 2.1 Å NON-ENZYME: BINDING LECTIN FROM RALSTONIA SOLANACEARUM COMPLEXED WITH 2-FUCOSYLL RALSTONIA SOLANACEARUM SUGAR BINDING PROTEIN SUGAR RECOGNITION BETA-PROPELLER
Ref.: THE FUCOSE-BINDING LECTIN FROM RALSTONIA SOLANACEAR TYPE OF {BETA}-PROPELLER ARCHITECTURE FORMED BY OLIGOMERIZATION AND INTERACTING WITH FUCOSIDE, FUCOSYLLACTOSE, AND PLANT XYLOGLUCAN. J.BIOL.CHEM. V. 280 27839 2005
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5AJB Kd = 25.7 uM GLA NAG FUC GAL n/a n/a
2 5O7V Kd = 52.4 uM GLA NAG FUC GAL n/a n/a
3 5O7U Kd = 52.1 uM GAL NAG FUC GAL n/a n/a
4 2BT9 Kd = 0.64 uM MFU C7 H14 O5 C[C@H]1[C@....
5 2BS6 - XYS GAL FUC n/a n/a
6 6T9B - MFU C7 H14 O5 C[C@H]1[C@....
7 4I6S - FUL C6 H12 O5 C[C@H]1[C@....
8 6SU0 - MFU C7 H14 O5 C[C@H]1[C@....
9 5AJC - FUC C6 H12 O5 C[C@H]1[C@....
10 3ZI8 - FUL C6 H12 O5 C[C@H]1[C@....
11 6STZ - BDF C6 H12 O6 C1[C@H]([C....
12 2BS5 Kd = 250 nM BGC GAL FUC n/a n/a
13 6T9A - FUC C6 H12 O5 C[C@H]1[C@....
14 5O7W Kd = 67.8 uM GLA NAG FUC GAL n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 3ZWE - GAL FUC n/a n/a
2 3ZZV - NAG GAL FUC n/a n/a
3 3ZW2 Kd = 26.1 uM GLA NAG GAL FUC n/a n/a
4 5AJB Kd = 25.7 uM GLA NAG FUC GAL n/a n/a
5 5O7V Kd = 52.4 uM GLA NAG FUC GAL n/a n/a
6 5O7U Kd = 52.1 uM GAL NAG FUC GAL n/a n/a
7 2BT9 Kd = 0.64 uM MFU C7 H14 O5 C[C@H]1[C@....
8 2BS6 - XYS GAL FUC n/a n/a
9 6T9B - MFU C7 H14 O5 C[C@H]1[C@....
10 4I6S - FUL C6 H12 O5 C[C@H]1[C@....
11 6SU0 - MFU C7 H14 O5 C[C@H]1[C@....
12 5AJC - FUC C6 H12 O5 C[C@H]1[C@....
13 3ZI8 - FUL C6 H12 O5 C[C@H]1[C@....
14 6STZ - BDF C6 H12 O6 C1[C@H]([C....
15 2BS5 Kd = 250 nM BGC GAL FUC n/a n/a
16 6T9A - FUC C6 H12 O5 C[C@H]1[C@....
17 5O7W Kd = 67.8 uM GLA NAG FUC GAL n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 3ZWE - GAL FUC n/a n/a
2 3ZZV - NAG GAL FUC n/a n/a
3 3ZW2 Kd = 26.1 uM GLA NAG GAL FUC n/a n/a
4 5AJB Kd = 25.7 uM GLA NAG FUC GAL n/a n/a
5 5O7V Kd = 52.4 uM GLA NAG FUC GAL n/a n/a
6 5O7U Kd = 52.1 uM GAL NAG FUC GAL n/a n/a
7 2BT9 Kd = 0.64 uM MFU C7 H14 O5 C[C@H]1[C@....
8 2BS6 - XYS GAL FUC n/a n/a
9 6T9B - MFU C7 H14 O5 C[C@H]1[C@....
10 4I6S - FUL C6 H12 O5 C[C@H]1[C@....
11 6SU0 - MFU C7 H14 O5 C[C@H]1[C@....
12 5AJC - FUC C6 H12 O5 C[C@H]1[C@....
13 3ZI8 - FUL C6 H12 O5 C[C@H]1[C@....
14 6STZ - BDF C6 H12 O6 C1[C@H]([C....
15 2BS5 Kd = 250 nM BGC GAL FUC n/a n/a
16 6T9A - FUC C6 H12 O5 C[C@H]1[C@....
17 5O7W Kd = 67.8 uM GLA NAG FUC GAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAG FUC; Similar ligands found: 79
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG FUC 1 1
2 NAG GAL FUC 0.796875 0.978261
3 A2G GAL 0.728814 0.956522
4 NAG BDP 0.661538 0.916667
5 NAG FUC GAL 0.637681 0.978261
6 A2G NAG 0.615385 0.9375
7 NAG GAL FUC FUC 0.60274 0.957447
8 NDG FUC GAL FUC 0.60274 0.957447
9 NAG GC4 0.6 0.916667
10 GAL FUC A2G 0.575342 0.978261
11 GLA NAG GAL FUC 0.564103 0.978261
12 MAG SGA FUC 0.5625 0.714286
13 NAG GAL FUC A2G 0.561644 0.978261
14 NDG NAG GLA NAG GLC RAM 0.543478 0.918367
15 NDG GLA NAG GLC RAM 0.543478 0.918367
16 NAG GAD 0.540541 0.88
17 NAG GAL GLC NAG GLC RAM 0.530864 0.9375
18 NAG BDP NAG BDP NAG BDP NAG 0.53012 0.9
19 NAG GAL FUC FUC A2G 0.529412 0.918367
20 NAG FUC GAL FUC A2G 0.529412 0.918367
21 GAL NAG FUC GAL 0.525 0.978261
22 AMU 0.523077 0.913043
23 NAG GAL FUC GLA 0.518519 0.978261
24 1GN ACY GAL 1GN BGC ACY GAL BGC 0.517647 0.9375
25 A2G GAL NAG 0.512821 0.9375
26 GAL FUC GAL 0.507246 0.717391
27 GAL NAG GAL FUC 0.506024 0.9375
28 MAG GAL FUC FUC 0.5 0.9375
29 GAL NAG GAL FUC FUC 0.5 0.957447
30 MAG FUC GAL FUC 0.5 0.9375
31 MGC GAL 0.5 0.957447
32 BGC GAL NAG GAL FUC 0.488636 0.978261
33 NAG BDP NAG BDP 0.483516 0.849057
34 BGC FUC GAL NAG 0.482353 0.978261
35 NDG GLA GLC NAG GLC RAM 0.479592 0.918367
36 BGC FUC GAL 0.478873 0.717391
37 GLC BGC FUC GAL 0.478873 0.717391
38 BGC FUC GAL FUC A2G 0.476744 0.957447
39 BGC GAL FUC A2G 0.471264 0.978261
40 MAG FUC SGA 0.470588 0.676923
41 NAG BDP NAG BDP NAG BDP 0.463158 0.865385
42 GLC GAL NAG GAL FUC GLA 0.462366 0.978261
43 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.461538 0.9
44 MAG FUC G4S 0.458824 0.676923
45 NAG TA5 FUC 0.457831 0.666667
46 NAG GAL 0.457143 0.956522
47 BGC FUC GAL NAG GAL 0.450549 0.978261
48 NAG 0.45 0.888889
49 BGC GAL NGA GAL 0.45 0.956522
50 NDG 0.45 0.888889
51 HSQ 0.45 0.888889
52 BM3 0.45 0.888889
53 A2G 0.45 0.888889
54 NGA 0.45 0.888889
55 GLA NAG FUC GAL 0.448276 0.957447
56 GAL FUC 0.447761 0.680851
57 BGC GAL FUC 0.445946 0.717391
58 GLC GAL BGC FUC 0.445946 0.717391
59 A2G MBN GAL 0.444444 0.916667
60 HSH A2G FUC 0.443182 0.818182
61 GAL NGA A2G 0.441558 0.9375
62 BGC GAL NAG GAL 0.439024 0.956522
63 GLC GAL NAG GAL FUC A2G 0.438776 0.918367
64 A2G GAL SIA 0.4375 0.865385
65 A2G SER GAL 0.4375 0.846154
66 BGC GAL NAG GAL FUC FUC 0.43617 0.957447
67 GAL FUC NGA 0.426829 0.897959
68 NAG FUC GAL SIA 0.424528 0.865385
69 NAG GAL GAL 0.423077 0.956522
70 NAG T45 FUC 0.422222 0.656716
71 BGC GAL FUC GLA 0.419753 0.717391
72 BGC GAL GLA NGA GAL 0.418605 0.956522
73 A2G THR GAL 0.414634 0.882353
74 GAL A2G MBN 0.409639 0.897959
75 GAL NAG GAL 0.407407 0.956522
76 ASG 0.405797 0.66129
77 XYS GAL FUC 0.405063 0.702128
78 BMA MAN NAG 0.402439 0.956522
79 GDL NAG 0.4 0.9375
Ligand no: 2; Ligand: NAG FUC GAL; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 NAG FUC GAL 1 1
2 NAG GAL FUC FUC 0.8 0.978723
3 NDG FUC GAL FUC 0.8 0.978723
4 MAG SGA FUC 0.717949 0.730159
5 GAL NAG FUC GAL 0.679487 1
6 NAG FUC GAL FUC A2G 0.674699 0.938776
7 NAG GAL FUC FUC A2G 0.674699 0.938776
8 BGC FUC GAL 0.652174 0.73913
9 GLC BGC FUC GAL 0.652174 0.73913
10 NAG FUC 0.637681 0.978261
11 GLA NAG FUC GAL 0.626506 0.978723
12 NAG GAL FUC 0.61039 1
13 NAG GAL FUC GLA 0.609756 1
14 A2G GAL 0.608696 0.978261
15 NAG GAL FUC A2G 0.597403 1
16 MAG GAL FUC FUC 0.594937 0.958333
17 MAG FUC GAL FUC 0.594937 0.958333
18 NAG GAL 0.585714 0.978261
19 BGC FUC GAL NAG GAL 0.566667 1
20 GAL NAG GAL FUC FUC 0.551724 0.978723
21 BGC FUC GAL NAG 0.551724 1
22 GAL FUC GAL 0.547945 0.73913
23 MAG FUC G4S 0.546512 0.692308
24 MAG FUC SGA 0.54023 0.692308
25 NAG FUC GAL SIA 0.538462 0.884615
26 BGC GAL NAG GAL FUC FUC 0.531915 0.978723
27 GAL FUC A2G 0.530864 1
28 NAG GAL GAL 0.518987 0.978261
29 BGC FUC GAL FUC A2G 0.511111 0.978723
30 NDG GLA NAG GLC RAM 0.51 0.938776
31 NDG NAG GLA NAG GLC RAM 0.51 0.938776
32 NDG GLA GLC NAG GLC RAM 0.509804 0.938776
33 TVD GAL 0.5 0.938776
34 MGC GAL 0.5 0.978723
35 GLC GAL NAG GAL FUC GLA 0.494845 1
36 A2G GAL NAG 0.494118 0.958333
37 BGC GAL FUC GLA 0.493976 0.73913
38 BGC GAL NAG GAL FUC 0.489362 1
39 BGC GAL FUC A2G 0.48913 1
40 GLA NAG GAL FUC 0.488636 1
41 GLC GAL BGC FUC 0.487179 0.73913
42 BGC GAL FUC 0.487179 0.73913
43 A2G NAG 0.480519 0.958333
44 NAG NON FUC GAL FUC 0.474227 0.836364
45 NAG GAL NAG GAL NAG GAL 0.471264 0.938776
46 NAG GAL NAG GAL 0.471264 0.958333
47 BGC GAL NGA GAL 0.470588 0.978261
48 MAN NAG GAL 0.46988 0.978261
49 NAG GAL BGC GAL 0.465116 0.978261
50 A2G MBN GAL 0.465116 0.9375
51 NAG G6S 0.464286 0.714286
52 GAL NAG GAL 0.464286 0.978261
53 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.463918 0.92
54 NAG BMA 0.461538 0.88
55 AMU NAG 0.45977 0.92
56 BGC GAL NAG GAL 0.45977 0.978261
57 GAL NAG GAL FUC 0.456522 0.958333
58 NDG GAL FUC FUC 0.454545 0.9
59 C4W NAG FUC BMA 0.453608 0.884615
60 1GN ACY GAL 1GN BGC ACY GAL BGC 0.452632 0.958333
61 LOG GAL 0.444444 0.789474
62 GDL NAG 0.443038 0.958333
63 GLC GAL NAG GAL FUC A2G 0.442308 0.938776
64 HSH GLA FUC 0.44186 0.648148
65 A2G SER GAL 0.44186 0.865385
66 NGS FUC GLA SIA 0.440678 0.69697
67 BGC GAL GLA NGA GAL 0.43956 0.978261
68 FUC GAL 0.438356 0.717391
69 GAL NAG GAL NAG GAL 0.438202 0.958333
70 ASG GC4 0.433333 0.661538
71 GAL FUC 0.432432 0.702128
72 GAL A2G MBN 0.431818 0.918367
73 HSH A2G FUC 0.431579 0.836364
74 XYS GAL FUC 0.428571 0.723404
75 NAG TA5 FUC 0.428571 0.681818
76 NAG NAG BMA 0.426966 0.884615
77 NAG BDP 0.426829 0.897959
78 ASG GCD 0.423913 0.636364
79 BGC GAL NGA 0.423529 0.978261
80 NAG BMA MAN MAN MAN MAN 0.42268 0.978261
81 NOK GAL 0.421687 0.785714
82 NAG NAG NAG NAG NAG 0.421687 0.938776
83 NAG NAG NAG NAG NAG NAG NAG NAG 0.421687 0.938776
84 NDG NAG NAG NAG NAG 0.421687 0.938776
85 NAG NAG NAG NAG NAG NAG 0.421687 0.938776
86 A2G THR GAL 0.420455 0.901961
87 NAG GAL NAG 0.420455 0.958333
88 BMA MAN MAN MAN 0.418605 0.744681
89 MAG FUC GAL SIA 0.415929 0.849057
90 GCU BGC 0.415584 0.702128
91 C4W NAG FUC BMA MAN 0.415094 0.884615
92 GLC U8V 0.413333 0.744681
93 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.411765 0.978261
94 BHE 0.411765 0.648148
95 ASG IDR ASG IDR 0.41 0.692308
96 NAG NAG MAN MAN MAN 0.41 0.958333
97 BMA MAN NAG 0.409091 0.978261
98 NAG BMA MAN MAN MAN MAN MAN MAN MAN MAN 0.407767 0.978261
99 GAL NAG FUC GAL SIA 0.40678 0.884615
100 4YA 0.404762 0.648148
101 GAL GC2 0.404494 0.676923
102 BGC GAL NAG 0.404494 0.978261
103 GAL GLA 0.402778 0.717391
104 AMU 0.402597 0.893617
105 GAL NAG 0.402439 0.978261
106 A2G NPO GAL 0.402174 0.703125
107 NAG BDP NAG BDP NAG BDP NAG 0.402062 0.92
108 MAN NAG 0.4 0.978261
109 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.4 0.717391
110 GLC GLC GLC GLC BGC GLC GLC 0.4 0.717391
111 MAN BMA BMA BMA BMA BMA BMA 0.4 0.717391
112 NAG BMA MAN MAN NAG GAL NAG GAL 0.4 0.938776
113 GAL FUC NGA 0.4 0.918367
114 NAG GAL GLC NAG GLC RAM 0.4 0.958333
115 NDG GAL 0.4 0.728814
Ligand no: 3; Ligand: GLA NAG FUC GAL; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA NAG FUC GAL 1 1
2 GAL NAG FUC GAL 0.694118 0.978723
3 NAG FUC GAL 0.626506 0.978723
4 GAL NAG GAL FUC FUC 0.574468 0.958333
5 GAL NAG GAL FUC 0.547368 0.979167
6 MAG GAL FUC FUC 0.544444 0.938776
7 MAG FUC GAL FUC 0.544444 0.938776
8 BGC GAL NAG GAL FUC FUC 0.539216 0.958333
9 GLC BGC FUC GAL 0.53012 0.723404
10 BGC FUC GAL 0.53012 0.723404
11 NAG GAL FUC FUC 0.51087 0.958333
12 NDG FUC GAL FUC 0.51087 0.958333
13 BGC FUC GAL NAG GAL 0.509804 0.978723
14 MAG FUC G4S 0.505155 0.681818
15 MAG FUC SGA 0.5 0.681818
16 BGC FUC GAL NAG 0.48 0.978723
17 NAG GAL FUC GLA 0.479592 0.978723
18 MAG SGA FUC 0.47 0.71875
19 GAL NAG FUC GAL SIA 0.467213 0.903846
20 NAG GAL FUC A2G 0.462366 0.978723
21 NAG FUC GAL FUC A2G 0.461538 0.92
22 NAG GAL FUC FUC A2G 0.461538 0.92
23 NAG NON FUC GAL FUC 0.457944 0.821429
24 GAL FUC A2G 0.457447 0.978723
25 GLA NAG GAL FUC 0.454545 0.978723
26 MAG FUC GAL SIA 0.453782 0.867925
27 GLC GAL NAG GAL FUC GLA 0.449541 0.978723
28 GAL NGA 0.449438 0.9375
29 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.448598 0.901961
30 NAG FUC 0.448276 0.957447
31 GAL FUC GAL 0.448276 0.723404
32 BGC FUC GAL FUC A2G 0.446602 0.958333
33 XYS GAL FUC 0.445652 0.744681
34 BGC GAL NAG GAL FUC 0.443396 0.978723
35 NAG NAG BMA 0.443299 0.903846
36 NAG BMA 0.443182 0.9
37 NAG GAL FUC 0.442105 0.978723
38 MGC GAL 0.44186 0.958333
39 NAG GAL 0.44186 0.957447
40 C4W NAG FUC BMA 0.439252 0.867925
41 GAL NAG GAL 0.431579 0.957447
42 NAG FUC GAL SIA 0.429752 0.903846
43 BGC GAL FUC A2G 0.428571 0.978723
44 TVD GAL 0.425287 0.92
45 A2G GAL 0.425287 0.957447
46 BGC GAL NGA GAL 0.42268 0.957447
47 MAN NAG GAL 0.421053 0.957447
48 GAL SIA NGA GAL 0.420168 0.886792
49 A2G MBN GAL 0.418367 0.918367
50 BGC GAL NAG GAL 0.414141 0.957447
51 BGC GAL FUC GLA 0.412371 0.723404
52 GAL NAG GAL NAG GAL 0.41 0.938776
53 GAL GC2 0.408163 0.692308
54 MAN MAN NAG 0.408163 0.958333
55 NAG NAG BMA MAN 0.40566 0.903846
56 GLC GAL NAG GAL FUC A2G 0.405172 0.92
57 C4W NAG FUC BMA MAN 0.405172 0.867925
58 GAL A2G MBN 0.40404 0.9
59 NDG GLA GLC NAG GLC RAM 0.403361 0.92
60 BGC GAL FUC 0.402174 0.723404
61 GLC GAL BGC FUC 0.402174 0.723404
62 NDG GLA NAG GLC RAM 0.401709 0.92
63 NDG NAG GLA NAG GLC RAM 0.401709 0.92
64 NAG GAL GAL 0.4 0.957447
Similar Ligands (3D)
Ligand no: 1; Ligand: NAG FUC; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: NAG FUC GAL; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NDG FUC GAL 0.9753
2 MAG FUC GAL 0.9581
3 NDG GAL FUC 0.8990
4 NAG FUC SGA 0.8950
Ligand no: 3; Ligand: GLA NAG FUC GAL; 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 : 2BS5; Ligand: BGC GAL FUC; 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: 2bs5.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2BS5; Ligand: BGC GAL FUC; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 2bs5.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 7C38 FUC 44.4444
2 7C38 FUC 44.4444
3 7C38 FUC 44.4444
4 7C38 FUL 44.4444
5 7C38 FUC 44.4444
6 7C38 FUL 44.4444
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