Receptor
PDB id Resolution Class Description Source Keywords
4UT5 1.75 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STRAIN PA7 IN COMPLEX WITH LEWIS A TETRASACCHARI PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN LECTIN TETRAMERIC LEWIS A LECB VAR
Ref.: GENOMIC REARRANGEMENTS AND FUNCTIONAL DIVERSIFICATI LECA AND LECB LECTIN-CODING REGIONS IMPACTING THE E OF GLYCOMIMETICS DIRECTED AGAINST PSEUDOMONAS AERUG FRONT.MICROBIOL. V. 7 811 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA C:200;
D:200;
B:201;
D:201;
B:200;
A:200;
A:201;
C:201;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GAL NAG GAL FUC E:1;
Valid;
Atoms found LESS than expected: % Diff = 0;
submit data
675.634 n/a O=C(N...
GLA NAG GAL FUC F:1;
Valid;
none;
submit data
691.633 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JDU 1.5 Å NON-ENZYME: BINDING MUTANT (G24N) OF PSEUDOMONAS AERUGINOSA LECTIN II (PA-IIL) COMPLEXED WITH METHYL-A-L-FUCOPYRANOSIDE PSEUDOMONAS AERUGINOSA LECTIN GLYCOMIMETIC CYSTIC FIBROSIS
Ref.: ENGINEERING OF PA-IIL LECTIN FROM PSEUDOMONAS AERUGINOSA - UNRAVELLING THE ROLE OF THE SPECIFICITY LOOP FOR SUGAR PREFERENCE. BMC STRUCT.BIOL. V. 7 36 2007
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 544 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.000000064 M FUL 7KT n/a n/a
3 4UT5 - GAL NAG GAL FUC n/a n/a
4 1OVS - MAN MAN n/a n/a
5 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
6 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
7 6Q77 - DLE DLY DAL DLE DLY DLY DLE DAL ZDC n/a n/a
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 420 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.000000064 M FUL 7KT n/a n/a
3 4UT5 - GAL NAG GAL FUC n/a n/a
4 1OVS - MAN MAN n/a n/a
5 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
6 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
7 6Q77 - DLE DLY DAL DLE DLY DLY DLE DAL ZDC n/a n/a
8 2JDH Kd = 310 nM NAG TA5 FUC n/a n/a
9 5A3O Kd = 18.5 uM MMA DH6 n/a n/a
10 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
11 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
12 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
13 1W8H Ka = 47000000000 M^-1 NDG GAL FUC n/a n/a
14 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
15 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
16 6R35 - NAG FUC GAL n/a n/a
17 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
18 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
19 1W8F Ka = 15600000000 M^-1 BGC FUC GAL NAG n/a n/a
20 1OUR - MAN C6 H12 O6 C([C@@H]1[....
21 2JDK Kd = 0.000000064 M NAG T45 FUC n/a n/a
22 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
23 6S5P - LYS ALA ALA LYS ALA CYS NH2 ZDC n/a n/a
24 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
25 1OVP - BDF C6 H12 O6 C1[C@H]([C....
26 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
27 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
28 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
29 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
30 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.000000064 M FUL 7KT n/a n/a
3 4UT5 - GAL NAG GAL FUC n/a n/a
4 1OVS - MAN MAN n/a n/a
5 2JDU Kd = 0.19 uM MFU C7 H14 O5 C[C@H]1[C@....
6 2JDM Kd = 3.96 uM MFU C7 H14 O5 C[C@H]1[C@....
7 6Q77 - DLE DLY DAL DLE DLY DLY DLE DAL ZDC n/a n/a
8 2JDH Kd = 310 nM NAG TA5 FUC n/a n/a
9 5A3O Kd = 18.5 uM MMA DH6 n/a n/a
10 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
11 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
12 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
13 1W8H Ka = 47000000000 M^-1 NDG GAL FUC n/a n/a
14 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
15 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
16 6R35 - NAG FUC GAL n/a n/a
17 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
18 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
19 1W8F Ka = 15600000000 M^-1 BGC FUC GAL NAG n/a n/a
20 1OUR - MAN C6 H12 O6 C([C@@H]1[....
21 2JDK Kd = 0.000000064 M NAG T45 FUC n/a n/a
22 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
23 6S5P - LYS ALA ALA LYS ALA CYS NH2 ZDC n/a n/a
24 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
25 1OVP - BDF C6 H12 O6 C1[C@H]([C....
26 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
27 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
28 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
29 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
30 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
31 2WR9 Kd = 2.6 uM MAN MAN n/a n/a
32 2VNV Kd = 2.75 uM MMA C7 H14 O6 CO[C@@H]1[....
33 2WRA Kd = 26.9 uM MAN MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL NAG GAL FUC; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 GAL NAG GAL FUC 1 1
2 MAN MAN NAG 0.670732 0.979167
3 DR3 0.658537 0.958333
4 FUC GAL NAG GAL BGC 0.634409 0.958333
5 GLC NAG GAL GAL FUC 0.634409 0.958333
6 GAL GLC NAG GAL FUC 0.634409 0.958333
7 NGA GAL 0.6 0.958333
8 GAL NAG FUC 0.588235 0.958333
9 FUC GAL NDG 0.588235 0.958333
10 DR2 0.588235 0.958333
11 FUL GAL NAG 0.588235 0.958333
12 NAG GAL FUC 0.588235 0.958333
13 NDG GAL FUC 0.588235 0.958333
14 FUC GAL NAG 0.588235 0.958333
15 FUC GAL NAG GAL FUC 0.580645 0.938776
16 FUC NDG GAL FUC 0.568182 0.938776
17 FUC GAL NDG FUC 0.568182 0.938776
18 GAL NAG GAL 0.568182 0.979167
19 GAL NDG FUC FUC 0.568182 0.938776
20 FUC GAL NAG FUC 0.568182 0.938776
21 FUC NAG GAL FUC 0.568182 0.938776
22 BCW 0.568182 0.938776
23 GAL NAG FUC FUC 0.568182 0.938776
24 BDZ 0.568182 0.938776
25 XYS GAL FUC 0.552941 0.729167
26 FUC NAG GLA GAL 0.547368 0.979167
27 FUC NAG 0.535714 0.94
28 GLC GAL NAG GAL FUC FUC 0.529412 0.938776
29 BGC GAL NAG GAL FUC FUC 0.529412 0.938776
30 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.524752 0.884615
31 GLA GAL NAG FUC GAL GLC 0.524272 0.958333
32 8B7 0.505882 0.708333
33 FUC GAL GLC BGC 0.505882 0.708333
34 LAT FUC 0.505882 0.708333
35 GLC GAL FUC 0.505882 0.708333
36 FUC GAL GLC 0.505882 0.708333
37 BGC GAL FUC 0.505882 0.708333
38 GLC GAL NAG GAL FUC A2G 0.5 0.901961
39 A2G GAL NAG FUC GAL GLC 0.5 0.901961
40 GLC FUC GAL FUC A2G 0.494949 0.938776
41 BGC FUC GAL FUC A2G 0.494949 0.938776
42 A2G GAL FUC 0.494505 0.958333
43 NGA GAL FUC 0.494505 0.958333
44 A2G GLA FUC 0.494505 0.958333
45 FUC GLA A2G 0.494505 0.958333
46 FUC GAL A2G 0.494505 0.958333
47 A2G GAL NAG FUC 0.49 0.901961
48 A2G GAL GLC FUC 0.49 0.958333
49 A2G GAL BGC FUC 0.49 0.958333
50 FUC GAL NAG A2G 0.49 0.901961
51 SIA GAL BGC NGA GAL FUC 0.488189 0.886792
52 FUC GAL NAG NON FUC 0.47619 0.839286
53 GLA NAG GAL FUC 0.474227 0.958333
54 NAG MAN BMA 0.472527 0.9375
55 NAG FUC 0.470588 0.916667
56 FUC BGC GAL NAG 0.47 0.958333
57 SIA GAL NAG GAL 0.469027 0.90566
58 FUC GAL NAG A2G FUC 0.466019 0.901961
59 NAG GAL FUC FUC A2G 0.466019 0.901961
60 FUC NAG GAL 0.456522 0.958333
61 GAL NDG FUC 0.456522 0.958333
62 MAG FUC GAL 0.456522 0.92
63 FUC NDG GAL 0.456522 0.958333
64 NAG MAN MMA 0.451613 0.938776
65 GAL NGA A2G 0.450549 0.92
66 BGC GAL NAG GAL 0.447917 0.9375
67 GAL NAG GAL GLC 0.447917 0.9375
68 GAL MGC 0.447059 0.938776
69 FUC BGC GAL NAG GAL 0.443396 0.958333
70 GAL A2G MBN 0.4375 0.9
71 A2G GAL 0.431818 0.92
72 GAL NGA GLA BGC GAL 0.43 0.9375
73 4YA 0.428571 0.654545
74 BGA 0.428571 0.839286
75 FUC BHG 0.428571 0.654545
76 BHG FUC 0.428571 0.654545
77 FUC GAL 0.426829 0.6875
78 GAL NAG GAL BGC 0.425743 0.979167
79 NAG MAN MAN MAN NAG 0.421569 0.92
80 BHE 0.419355 0.654545
81 SGA MAG FUC 0.417476 0.671642
82 BGC GLA GAL FUC 0.416667 0.708333
83 FUC GLC BGC GAL 0.41573 0.708333
84 FUC BGC GAL 0.41573 0.708333
85 NAG GAL 0.413793 0.9375
86 GAL NGA 0.413793 0.9375
87 GAL A2G 0.413793 0.9375
88 GAL NAG 0.413793 0.9375
89 GAL A2G THR 0.412371 0.867925
90 GAL NGA GAL SIA 0.411765 0.90566
91 GAL A2G NPO 0.41 0.681818
92 NPO A2G GAL 0.41 0.681818
93 NAG BDP NAG BDP NAG BDP NAG 0.409524 0.884615
94 G4S MAG FUC 0.407767 0.671642
95 NGA SER GAL 0.40625 0.867925
96 A2G SER GAL 0.40625 0.867925
97 GAL TNR 0.40625 0.867925
98 GAL SER A2G 0.40625 0.867925
99 GLA GAL FUC 0.404494 0.708333
100 FUC GLA GLA 0.404494 0.708333
101 FUC GAL GLA 0.404494 0.708333
102 GAL GAL FUC 0.404494 0.708333
103 GLA GLA FUC 0.404494 0.708333
104 FUC NAG TA5 0.403846 0.652174
105 NAG NAG FUL BMA MAN MAN NAG GAL 0.4 0.90566
106 3QL 0.4 0.851852
107 NAG A2G 0.4 0.92
108 NAG NGA 0.4 0.92
Ligand no: 2; Ligand: GLA NAG GAL FUC; Similar ligands found: 156
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA NAG GAL FUC 1 1
2 FUC GAL NAG GAL FUC 0.822785 0.978723
3 MAG FUC GAL 0.701299 0.958333
4 FUC NAG GLA GAL 0.694118 0.978723
5 GAL NDG FUC 0.679487 1
6 FUC NDG GAL 0.679487 1
7 FUC NAG GAL 0.679487 1
8 GLC GAL NAG GAL FUC FUC 0.663043 0.978723
9 BGC GAL NAG GAL FUC FUC 0.663043 0.978723
10 FUC BGC GAL NAG GAL 0.648352 1
11 FUC BGC GAL 0.618421 0.73913
12 FUC GLC BGC GAL 0.618421 0.73913
13 FUC BGC GAL NAG 0.617977 1
14 NAG GAL GAL NAG GAL 0.611765 0.958333
15 NAG GAL FUC GAL SIA 0.590909 0.884615
16 GLA GAL NAG FUC GAL GLC 0.555556 1
17 GAL NGA A2G 0.554217 0.958333
18 GLC NAG GAL GAL FUC 0.552083 1
19 FUC GAL NAG GAL BGC 0.552083 1
20 GAL GLC NAG GAL FUC 0.552083 1
21 FUC NDG GAL FUC 0.551724 0.978723
22 BCW 0.551724 0.978723
23 FUC GAL NAG FUC 0.551724 0.978723
24 BDZ 0.551724 0.978723
25 FUC GAL NDG FUC 0.551724 0.978723
26 FUC NAG GAL FUC 0.551724 0.978723
27 GAL NDG FUC FUC 0.551724 0.978723
28 GAL NAG FUC FUC 0.551724 0.978723
29 GLA GLA 0.549296 0.717391
30 GLC BGC 0.549296 0.717391
31 MAN GLC 0.549296 0.717391
32 NGR 0.549296 0.717391
33 LB2 0.549296 0.717391
34 GLC GLC 0.549296 0.717391
35 M3M 0.549296 0.717391
36 GLA GAL 0.549296 0.717391
37 SGA MAG FUC 0.537634 0.692308
38 A2G GLA FUC 0.528736 1
39 NGA GAL FUC 0.528736 1
40 A2G GAL FUC 0.528736 1
41 FUC GAL A2G 0.528736 1
42 FUC GLA A2G 0.528736 1
43 BGC GAL NAG GAL 0.52809 0.978261
44 GAL NAG GAL GLC 0.52809 0.978261
45 G4S MAG FUC 0.526882 0.692308
46 GLC FUC GAL FUC A2G 0.526316 0.978723
47 BGC FUC GAL FUC A2G 0.526316 0.978723
48 FUC GAL GLA 0.525 0.73913
49 GLA GAL FUC 0.525 0.73913
50 GLA GLA FUC 0.525 0.73913
51 FUC GLA GLA 0.525 0.73913
52 GAL GAL FUC 0.525 0.73913
53 GAL NGA GLA BGC GAL 0.521739 0.978261
54 GLC GLC GLC 0.513158 0.717391
55 GLC GLC BGC 0.513158 0.717391
56 GLC BGC BGC BGC BGC BGC BGC 0.513158 0.717391
57 BGC BGC BGC GLC BGC BGC 0.513158 0.717391
58 GLC GLC GLC GLC 0.513158 0.717391
59 BGC BGC BGC BGC BGC BGC 0.513158 0.717391
60 DR3 0.511364 1
61 NAG GAL FUC FUC A2G 0.510204 0.938776
62 FUC GAL NAG A2G FUC 0.510204 0.938776
63 NAG FUC 0.506173 0.956522
64 NAG MAN BMA 0.505747 0.978261
65 GLC GAL NAG GAL 0.5 0.978261
66 DR2 0.5 1
67 GAL NAG 0.5 0.978261
68 GAL A2G 0.5 0.978261
69 NDG GAL FUC 0.5 1
70 FUL GAL NAG 0.5 1
71 GAL NAG FUC 0.5 1
72 BMA MAN MAN MAN 0.5 0.717391
73 LAT NAG GAL 0.5 0.978261
74 GAL NGA 0.5 0.978261
75 NAG GAL FUC 0.5 1
76 NAG GAL 0.5 0.978261
77 GLC GAL NAG GAL FUC A2G 0.5 0.938776
78 FUC GAL NDG 0.5 1
79 FUC NAG 0.5 0.9
80 FUC GAL NAG 0.5 1
81 A2G GAL NAG FUC GAL GLC 0.5 0.938776
82 A2G GAL GLC FUC 0.489796 1
83 A2G GAL BGC FUC 0.489796 1
84 GAL NAG GAL NAG GAL NAG 0.48913 0.938776
85 NAG GAL GAL NAG 0.48913 0.958333
86 GAL NAG GAL BGC 0.484211 0.9375
87 MAN BMA NAG 0.482759 0.978261
88 GLA GAL NAG 0.482759 0.978261
89 GAL MGC 0.481481 0.978723
90 NLC 0.481481 0.978261
91 GAL NDG 0.481481 0.978261
92 BGC GLA GAL FUC 0.477778 0.73913
93 FUC GAL NAG NON FUC 0.475728 0.836364
94 GAL NAG GAL FUC 0.474227 0.958333
95 SIA NAG GAL GAL 0.473214 0.867925
96 EAG RAM RAM GLC RAM NAG RAM RAM GLC RAM 0.466019 0.92
97 A2G GAL 0.464286 0.88
98 NGA GLA GAL BGC 0.463158 0.978261
99 NAG MAN BMA MAN NAG GAL 0.462264 0.958333
100 A2G GAL NAG FUC 0.46 0.938776
101 FUC GAL NAG A2G 0.46 0.938776
102 CGC 0.45679 0.717391
103 NAG GAL BGC 0.456522 0.978261
104 GAL NAG MAN 0.455556 0.978261
105 BGC GAL FUC 0.453488 0.73913
106 FUC GAL GLC BGC 0.453488 0.73913
107 8B7 0.453488 0.73913
108 FUC GAL GLC 0.453488 0.73913
109 GLC GAL FUC 0.453488 0.73913
110 LAT FUC 0.453488 0.73913
111 GAL NAG GAL 0.451613 0.9375
112 GAL A2G MBN 0.451613 0.9375
113 8VZ 0.445783 0.938776
114 FUC C4W NAG BMA MAN 0.445455 0.884615
115 SIA GAL MAG FUC 0.444444 0.849057
116 FUC GAL 0.443038 0.717391
117 FUC C4W NAG BMA 0.442308 0.884615
118 NAG NAG BMA MAN 0.435644 0.884615
119 SIA GAL NDG FUC 0.432203 0.884615
120 NDG FUC SIA GAL 0.432203 0.884615
121 NAG FUC SIA GAL 0.432203 0.884615
122 FUC NDG GAL SIA 0.432203 0.884615
123 SIA GAL NAG FUC 0.432203 0.884615
124 SIA GLA NAG FUC 0.432203 0.884615
125 NAG NAG BMA 0.431579 0.884615
126 NAG NDG BMA 0.431579 0.884615
127 NAG BMA 0.430233 0.88
128 GAL BGC NAG NAG GAL GAL 0.428571 0.958333
129 NGA GAL BGC 0.428571 0.978261
130 BGA 0.427184 0.836364
131 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.427184 0.958333
132 1GN ACY GAL ACY 1GN BGC GAL BGC 0.427184 0.958333
133 NAG GAL NAG 0.425532 0.958333
134 GAL FUC 0.425 0.717391
135 MAN MAN MAN 0.423529 0.717391
136 MAN BMA MAN 0.423529 0.717391
137 GAL BGC NAG GAL 0.421053 0.978261
138 BGB 0.421053 0.648148
139 GAL NAG SIA GAL 0.420168 0.867925
140 NGA SER GAL 0.419355 0.865385
141 GAL SER A2G 0.419355 0.865385
142 A2G SER GAL 0.419355 0.865385
143 GAL TNR 0.419355 0.865385
144 GAL LOG 0.41573 0.789474
145 BGC RAM BGC GAD 0.413462 0.7
146 GAL GC2 0.410526 0.676923
147 GAL A2G THR 0.410526 0.901961
148 SIA GAL NGA GAL 0.410256 0.884615
149 GAL SIA NGA GAL 0.410256 0.884615
150 NAG NAG FUL BMA MAN MAN NAG GAL 0.409836 0.867925
151 FUC GAL NGA 0.40625 0.918367
152 NAG MAN MAN MAN NAG 0.405941 0.958333
153 NAG A2G GAL 0.402062 0.958333
154 FUC NAG TA5 0.401961 0.671642
155 NAG NAG BMA MAN MAN 0.401869 0.958333
156 GLA GAL GAL 0.4 0.717391
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JDU; Ligand: MFU; 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: 2jdu.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2JDU; Ligand: MFU; 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: 2jdu.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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