Receptor
PDB id Resolution Class Description Source Keywords
1OVS 1.75 Å NON-ENZYME: BINDING LECB (PA-LII) IN COMPLEX WITH CORE TRIMANNOSIDE PSEUDOMONAS AERUGINOSA LECTIN CARBOHYDRATE SUGAR BINDING PROTEIN
Ref.: STRUCTURAL BASIS OF CARBOHYDRATE RECOGNITION BY THE LECB FROM PSEUDOMONAS AERUGINOSA J.MOL.BIOL. V. 331 861 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:401;
A:402;
B:403;
B:404;
C:405;
C:406;
D:407;
D:408;
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...
MAN MAN A:201;
B:203;
C:205;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
342.297 n/a O(CC1...
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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.33 uM 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@....
70% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 391 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.33 uM 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 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
8 5A3O Kd = 18 uM MMA DH6 n/a n/a
9 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
10 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
11 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
12 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
13 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
14 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
15 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
16 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
17 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
18 1OUR - MAN C6 H12 O6 C([C@@H]1[....
19 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
20 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
21 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
22 1OVP - BDF C6 H12 O6 C1[C@H]([C....
23 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
24 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
25 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
26 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
27 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 298 families.
1 5MAY Kd = 0.29 uM FUL PK6 n/a n/a
2 5MB1 Kd = 0.33 uM 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 2JDH Kd = 310 nM FUC NAG TA5 n/a n/a
8 5A3O Kd = 18 uM MMA DH6 n/a n/a
9 1OXC - FUC C6 H12 O5 C[C@H]1[C@....
10 3ZDV Kd = 3.3 uM MMA F1A n/a n/a
11 2JDP Kd = 0.25 uM MFU C7 H14 O5 C[C@H]1[C@....
12 1W8H Ka = 47000000000 M^-1 FUC NDG GAL n/a n/a
13 1UZV Kd = 0.6667 uM FUC C6 H12 O5 C[C@H]1[C@....
14 2BP6 - GXL C6 H12 O6 C([C@H]1[C....
15 2JDY Kd = 42.9 uM MMA C7 H14 O6 CO[C@@H]1[....
16 3DCQ ic50 = 5.94 uM 2G0 C25 H45 N5 O8 C[C@H]1[C@....
17 1W8F Ka = 15600000000 M^-1 FUC BGC GAL n/a n/a
18 1OUR - MAN C6 H12 O6 C([C@@H]1[....
19 2JDK Kd = 290 nM FUC NAG T45 n/a n/a
20 2VUC - FUC C6 H12 O5 C[C@H]1[C@....
21 2BOJ Kd = 1.7 uM ARW C6 H12 O5 CO[C@H]1[C....
22 1OVP - BDF C6 H12 O6 C1[C@H]([C....
23 1GZT ic50 = 0.25 mM FUC C6 H12 O5 C[C@H]1[C@....
24 2JDN Kd = 2.78 uM MMA C7 H14 O6 CO[C@@H]1[....
25 2BV4 ic50 = 600 uM MMA C7 H14 O6 CO[C@@H]1[....
26 2BOI ic50 = 48 uM MFU C7 H14 O5 C[C@H]1[C@....
27 1UQX - MMA C7 H14 O6 CO[C@@H]1[....
28 2WR9 Kd = 2.6 uM MAN MAN n/a n/a
29 2VNV Kd = 2.75 uM MMA C7 H14 O6 CO[C@@H]1[....
30 2WRA Kd = 26.9 uM MAN MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN MAN; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLA 1 1
2 GAL GLC 1 1
3 GLA BGC 1 1
4 BGC GLC 1 1
5 GLA GLC 1 1
6 LAK 1 1
7 GAL GAL 1 1
8 GLC BGC 1 1
9 MLB 1 1
10 MAN BMA 1 1
11 MAN MAN 1 1
12 BMA GLA 1 1
13 BMA MAN 1 1
14 GLC GLC 1 1
15 GLA BMA 1 1
16 BMA MAN MAN 0.953488 1
17 GLC GLC GLC GLC GLC BGC 0.953488 1
18 MAN MAN MAN 0.953488 1
19 GLC GLC GLC 0.953488 1
20 GLC GLC GLC GLC BGC 0.953488 1
21 AHR AHR 0.75 0.857143
22 FUB AHR 0.75 0.857143
23 MAN MAN MAN MAN 0.732143 1
24 MAN MAN BMA MAN 0.732143 1
25 AHR AHR AHR AHR AHR AHR 0.702128 0.857143
26 FUB AHR AHR 0.702128 0.857143
27 MAN BMA MAN 0.672727 1
28 MAN MMA 0.66 0.942857
29 GLC GLC GLC BGC 0.633333 1
30 M5S 0.606557 1
31 MAN BMA MAN MAN MAN 0.606557 1
32 MAN MAN MAN BMA MAN 0.575758 1
33 BMA BMA GLA BMA BMA 0.546875 1
34 MAN MMA MAN 0.540984 0.942857
35 MAN MAN MAN MAN MAN MAN MAN 0.535211 1
36 RAF 0.515625 0.891892
37 GIV 0.511628 0.848485
38 GLA 0.511628 0.848485
39 WOO 0.511628 0.848485
40 MAN 0.511628 0.848485
41 GAL 0.511628 0.848485
42 GLC 0.511628 0.848485
43 BGC 0.511628 0.848485
44 GXL 0.511628 0.848485
45 BMA 0.511628 0.848485
46 ALL 0.511628 0.848485
47 STW 0.507692 0.891892
48 MAN MAN MAN BMA MAN MAN MAN 0.5 0.942857
49 BMA MAN MAN MAN MAN 0.485294 1
50 NGB 0.485294 0.622642
51 4CQ 0.483871 0.970588
52 WZ2 0.477612 0.868421
53 LBT 0.472727 1
54 N9S 0.472727 1
55 CBI 0.472727 1
56 MAB 0.472727 1
57 LAT 0.472727 1
58 CBK 0.472727 1
59 B2G 0.472727 1
60 BGC BMA 0.472727 1
61 GLC GAL 0.472727 1
62 GLA GLA 0.472727 1
63 BMA GAL 0.472727 1
64 GLA GAL 0.472727 1
65 MAL 0.472727 1
66 GAL BGC 0.472727 1
67 BGC GAL 0.472727 1
68 NAG MAN MAN 0.472222 0.733333
69 RGG 0.471698 0.882353
70 SUC GLA 0.471429 0.891892
71 DMJ MAN 0.466667 0.695652
72 NOJ BGC 0.466667 0.695652
73 WZ3 0.463768 0.916667
74 DEG 0.462963 0.769231
75 IFM MAN 0.459016 0.711111
76 EMZ 0.458333 0.783784
77 M6P 0.45098 0.674419
78 G6P 0.45098 0.674419
79 BG6 0.45098 0.674419
80 M6D 0.45098 0.674419
81 A6P 0.45098 0.674419
82 BGP 0.45098 0.674419
83 AHR AHR AHR 0.45 0.805556
84 EBG 0.446429 0.837838
85 M3M 0.446429 1
86 LB2 0.446429 1
87 NGR 0.446429 1
88 EBQ 0.446429 0.789474
89 MAN GLC 0.446429 1
90 MT7 0.440678 1
91 MAN BMA BMA BMA BMA BMA 0.440678 1
92 DXI 0.440678 1
93 GLC GAL GAL 0.440678 1
94 BGC BGC BGC BGC 0.440678 1
95 GLC BGC BGC BGC BGC BGC 0.440678 1
96 GLC BGC GLC 0.440678 1
97 CEX 0.440678 1
98 GLC BGC BGC BGC BGC 0.440678 1
99 BGC GLC GLC GLC GLC GLC GLC 0.440678 1
100 MLR 0.440678 1
101 BGC BGC BGC BGC BGC 0.440678 1
102 CE5 0.440678 1
103 MAN BMA BMA BMA BMA 0.440678 1
104 BMA BMA BMA BMA BMA 0.440678 1
105 MTT 0.440678 1
106 MAN MAN BMA BMA BMA BMA 0.440678 1
107 GLC GLC GLC GLC GLC 0.440678 1
108 BGC GLC GLC 0.440678 1
109 BMA MAN BMA 0.440678 1
110 BGC GLC GLC GLC 0.440678 1
111 GLA GAL GLC 0.440678 1
112 CT3 0.440678 1
113 BGC BGC BGC 0.440678 1
114 BGC BGC GLC 0.440678 1
115 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.440678 1
116 CTR 0.440678 1
117 CEY 0.440678 1
118 GLC BGC BGC 0.440678 1
119 GLA GAL BGC 0.440678 1
120 BMA BMA BMA BMA BMA BMA 0.440678 1
121 GLC GLC BGC 0.440678 1
122 CTT 0.440678 1
123 BGC BGC BGC BGC BGC BGC 0.440678 1
124 BGC BGC BGC GLC 0.440678 1
125 MAN BMA BMA 0.440678 1
126 B4G 0.440678 1
127 GAL GAL GAL 0.440678 1
128 BGC GLC GLC GLC GLC 0.440678 1
129 CE8 0.440678 1
130 BMA BMA BMA 0.440678 1
131 GLC BGC BGC BGC 0.440678 1
132 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.440678 1
133 CE6 0.440678 1
134 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.439024 0.6875
135 1GN ACY GAL ACY 1GN BGC GAL BGC 0.439024 0.6875
136 JZR 0.438596 0.714286
137 BHG 0.438596 0.714286
138 GLC HEX 0.438596 0.714286
139 TRE 0.4375 1
140 BMA Z4Y NAG 0.435897 0.717391
141 B7G 0.431034 0.738095
142 KGM 0.431034 0.738095
143 2M4 0.428571 1
144 MBG 0.428571 0.857143
145 MMA 0.428571 0.857143
146 GYP 0.428571 0.857143
147 AMG 0.428571 0.857143
148 GAL GAL SO4 0.424242 0.66
149 BOG 0.423729 0.738095
150 BNG 0.423729 0.738095
151 HSJ 0.423729 0.738095
152 M1P 0.423077 0.697674
153 XGP 0.423077 0.697674
154 G1P 0.423077 0.697674
155 GL1 0.423077 0.697674
156 BGC BGC XYS BGC 0.418919 0.942857
157 GAL FUC 0.416667 0.941176
158 SER MAN 0.416667 0.72093
159 XYT 0.415385 0.767442
160 BQZ 0.415094 0.909091
161 6SA 0.414894 0.733333
162 GAL BGC NAG GAL 0.413333 0.733333
163 GAL BGC BGC XYS 0.410959 0.942857
164 BGC BGC BGC GLC BGC BGC 0.409836 1
165 GLC BGC BGC BGC BGC BGC BGC 0.409836 1
166 GLA EGA 0.409836 0.942857
167 DGD 0.409639 0.733333
168 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.409091 0.733333
169 NAG NAG BMA MAN MAN 0.406977 0.6875
170 T6P 0.40678 0.767442
171 GLA GAL GAL 0.40625 1
172 IAB 0.404494 0.733333
173 MAN MAN BMA 0.403226 1
174 BMA BMA MAN 0.403226 1
175 GLC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
176 BGC BGC BGC XYS BGC XYS XYS 0.402597 0.942857
177 BGC BGC XYS BGC XYS BGC XYS 0.402597 0.942857
178 BMA MAN MAN MAN 0.4 1
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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