Receptor
PDB id Resolution Class Description Source Keywords
6R35 1.8 Å NON-ENZYME: BINDING STRUCTURE OF THE LECB LECTIN FROM PSEUDOMONAS AERUGINOSA STR IN COMPLEX WITH LEWIS X TETRASACCHARIDE PSEUDOMONAS AERUGINOSA PAO1 LECTIN CARBOHYDRATE LEWIS X LECB SUGAR BINDING PROTEIN
Ref.: INDUCTION OF RARE CONFORMATION OF OLIGOSACCHARIDE B TO CALCIUM-DEPENDENT BACTERIAL LECTIN: X-RAY CRYSTA AND MODELLING STUDY. EUR.J.MED.CHEM. V. 177 212 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO C:203;
B:203;
A:204;
B:202;
C:205;
D:204;
A:203;
C:204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CA A:202;
D:208;
A:201;
B:201;
D:202;
A:208;
D: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...
SO4 C:202;
D:203;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
NAG FUC GAL H:1;
G:1;
F:1;
E:1;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
529.492 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W8H 1.75 Å NON-ENZYME: BINDING STRUCTURE OF PSEUDOMONAS AERUGINOSA LECTIN II (PA-IIL)COMPLE LEWISA TRISACCHARIDE PSEUDOMONAS AERUGINOSA SUGAR BINDING PROTEIN LECTIN SUGAR LEWIS A CYSTIC FIBROS
Ref.: STRUCTURAL BASIS FOR THE INTERACTION BETWEEN HUMAN OLIGOSACCHARIDES AND THE BACTERIAL LECTIN PA-IIL OF PSEUDOMONAS AERUGINOSA. BIOCHEM.J. V. 389 325 2005
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 2JDH Kd = 310 nM NAG TA5 FUC n/a n/a
2 5A3O Kd = 18.5 uM MMA DH6 n/a n/a
3 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
4 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
5 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
6 1W8H Ka = 47000000000 M^-1 NDG GAL FUC n/a n/a
7 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
8 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
9 6R35 - NAG FUC GAL n/a n/a
10 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
11 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
12 1W8F Ka = 15600000000 M^-1 BGC FUC GAL NAG n/a n/a
13 1OUR - MAN C6 H12 O6 C([C@@H]1[....
14 2JDK Kd = 0.000000064 M NAG T45 FUC n/a n/a
15 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
16 6S5P - LYS ALA ALA LYS ALA CYS NH2 ZDC n/a n/a
17 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
18 1OVP - BDF C6 H12 O6 C1[C@H]([C....
19 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
20 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
70% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 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 322 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 (2D)
Ligand no: 1; 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
Similar Ligands (3D)
Ligand no: 1; 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
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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