Receptor
PDB id Resolution Class Description Source Keywords
4GK9 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BURKHOLDERIA OKLAHOMENSIS AGGLUTININ (B TO 3A,6A-MANNOPENTAOSE BURKHOLDERIA OKLAHOMENSIS LECTIN SUGAR BINDING BETA BARREL ANTI-HIV MAN9 GLYCAN SUGAR BINDING PROTEIN
Ref.: BURKHOLDERIA OKLAHOMENSIS AGGLUTININ IS A CANONICAL TWO-DOMAIN OAA-FAMILY LECTIN: STRUCTURES, CARBOHYDR BINDING AND ANTI-HIV ACTIVITY. FEBS J. V. 280 2056 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN BMA MAN MAN MAN A:301;
A:306;
A:316;
A:311;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 47 uM
828.72 n/a O(CC1...
IMD A:322;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
NA A:321;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GK9 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BURKHOLDERIA OKLAHOMENSIS AGGLUTININ (B TO 3A,6A-MANNOPENTAOSE BURKHOLDERIA OKLAHOMENSIS LECTIN SUGAR BINDING BETA BARREL ANTI-HIV MAN9 GLYCAN SUGAR BINDING PROTEIN
Ref.: BURKHOLDERIA OKLAHOMENSIS AGGLUTININ IS A CANONICAL TWO-DOMAIN OAA-FAMILY LECTIN: STRUCTURES, CARBOHYDR BINDING AND ANTI-HIV ACTIVITY. FEBS J. V. 280 2056 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4GK9 Kd = 47 uM MAN BMA MAN MAN MAN n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4GK9 Kd = 47 uM MAN BMA MAN MAN MAN n/a n/a
2 4FBV - BMA MAN MAN MAN MAN n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4GK9 Kd = 47 uM MAN BMA MAN MAN MAN n/a n/a
2 4FBV - BMA MAN MAN MAN MAN n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN BMA MAN MAN MAN; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 M5S 1 1
2 MAN BMA MAN MAN MAN 1 1
3 MAN BMA MAN 0.894737 1
4 MAN MAN BMA MAN 0.852459 1
5 MAN MAN MAN MAN 0.852459 1
6 MAN MMA MAN 0.692308 0.942857
7 MAN MAN MAN BMA MAN 0.690141 1
8 MAN MAN MAN MAN MAN MAN MAN 0.666667 1
9 BMA MAN MAN MAN MAN 0.625 1
10 BGC BGC BGC GLC BGC BGC 0.619048 1
11 GLC BGC BGC BGC BGC BGC BGC 0.619048 1
12 LB2 0.616667 1
13 M3M 0.616667 1
14 MAN GLC 0.616667 1
15 NGR 0.616667 1
16 GLC GLC GLC GLC BGC 0.612903 1
17 GLC GLC GLC GLC GLC BGC 0.612903 1
18 BMA MAN MAN 0.612903 1
19 GLC GLC GLC 0.612903 1
20 MAN MAN MAN 0.612903 1
21 MAN BMA 0.606557 1
22 GLC BGC 0.606557 1
23 BMA GLA 0.606557 1
24 GLA BMA 0.606557 1
25 BMA MAN 0.606557 1
26 GLA BGC 0.606557 1
27 MAN MAN 0.606557 1
28 GLC GLC 0.606557 1
29 BGC GLA 0.606557 1
30 BGC GLC 0.606557 1
31 GAL GLC 0.606557 1
32 MLB 0.606557 1
33 LAK 0.606557 1
34 GAL GAL 0.606557 1
35 GLA GLC 0.606557 1
36 WZ3 0.60274 0.916667
37 GAL GAL SO4 0.594203 0.66
38 MAN MAN MAN BMA MAN MAN MAN 0.585366 0.942857
39 NAG BMA MAN MAN MAN MAN MAN 0.582278 0.868421
40 GLC GLC GLC BGC 0.561644 1
41 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.538462 0.733333
42 P3M 0.534247 0.767442
43 BMA BMA GLA BMA BMA 0.533333 1
44 FUB AHR AHR 0.52381 0.857143
45 AHR AHR AHR AHR AHR AHR 0.52381 0.857143
46 NAG NAG BMA MAN MAN 0.522222 0.6875
47 BMA NGT MAN MAN 0.517241 0.66
48 BMA MAN MAN MAN 0.507042 1
49 NAG BMA MAN MAN MAN MAN 0.505618 0.733333
50 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.505618 0.825
51 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.505618 0.6875
52 1GN ACY GAL ACY 1GN BGC GAL BGC 0.505618 0.6875
53 M5G 0.50505 0.6875
54 FUB AHR 0.5 0.857143
55 AHR AHR 0.5 0.857143
56 GLA GAL GAL 0.492958 1
57 MAN MAN MAN MAN MAN MAN MAN MAN 0.488889 0.846154
58 BGC BGC BGC BGC BGC BGC BGC BGC 0.486486 1
59 CGC 0.478873 0.941176
60 MAN MMA 0.477612 0.942857
61 MDM 0.477612 0.942857
62 M13 0.477612 0.942857
63 GAL MBG 0.477612 0.942857
64 BQZ 0.467742 0.909091
65 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.464646 0.673469
66 NAG MAN BMA MAN NAG GAL 0.463918 0.6875
67 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.457627 0.611111
68 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.451923 0.6875
69 MAB 0.447761 1
70 CBI 0.447761 1
71 BGC GAL 0.447761 1
72 GAL BGC 0.447761 1
73 BGC BMA 0.447761 1
74 N9S 0.447761 1
75 GLA GLA 0.447761 1
76 GLC GAL 0.447761 1
77 B2G 0.447761 1
78 GLA GAL 0.447761 1
79 MAL 0.447761 1
80 BMA GAL 0.447761 1
81 LAT 0.447761 1
82 CBK 0.447761 1
83 LBT 0.447761 1
84 WZ5 0.446809 0.702128
85 GLC GAL GAL 0.442857 1
86 DXI 0.442857 1
87 GLC BGC GLC 0.442857 1
88 BGC GLC GLC 0.442857 1
89 CE5 0.442857 1
90 MTT 0.442857 1
91 BGC BGC BGC BGC 0.442857 1
92 CTR 0.442857 1
93 BMA BMA BMA 0.442857 1
94 MAN BMA BMA BMA BMA 0.442857 1
95 GLA GAL BGC 0.442857 1
96 MAN BMA BMA 0.442857 1
97 MLR 0.442857 1
98 MAN MAN BMA BMA BMA BMA 0.442857 1
99 BGC GLC GLC GLC GLC GLC GLC 0.442857 1
100 GLC GLC GLC GLC GLC 0.442857 1
101 GLC BGC BGC BGC BGC 0.442857 1
102 BMA BMA BMA BMA BMA 0.442857 1
103 CEX 0.442857 1
104 GLC BGC BGC BGC 0.442857 1
105 BGC BGC BGC BGC BGC BGC 0.442857 1
106 BGC GLC GLC GLC 0.442857 1
107 MT7 0.442857 1
108 GLA GAL GLC 0.442857 1
109 CT3 0.442857 1
110 BMA BMA BMA BMA BMA BMA 0.442857 1
111 CEY 0.442857 1
112 BMA MAN BMA 0.442857 1
113 CTT 0.442857 1
114 B4G 0.442857 1
115 GLC GLC BGC 0.442857 1
116 GLC BGC BGC 0.442857 1
117 MAN BMA BMA BMA BMA BMA 0.442857 1
118 CE6 0.442857 1
119 BGC BGC BGC GLC 0.442857 1
120 BGC BGC BGC 0.442857 1
121 BGC BGC BGC BGC BGC 0.442857 1
122 GAL GAL GAL 0.442857 1
123 BGC BGC GLC 0.442857 1
124 BGC GLC GLC GLC GLC 0.442857 1
125 CE8 0.442857 1
126 GLC BGC BGC BGC BGC BGC 0.442857 1
127 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.442857 1
128 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.442857 1
129 NAG GAL GAL NAG GAL 0.44186 0.6875
130 MAN MAN MAN GLC 0.441558 1
131 OPM MAN MAN 0.439024 0.804878
132 GLA EGA 0.43662 0.942857
133 GAL BGC NAG GAL 0.435294 0.733333
134 NAG MAN MAN MAN NAG 0.433333 0.6875
135 2M4 0.432836 1
136 NAG A2G GAL 0.430233 0.6875
137 NAG NAG BMA MAN MAN MAN MAN 0.429907 0.634615
138 KDO MAN MAN MAN MAN MAN 0.428571 0.868421
139 MAN MNM 0.424658 0.702128
140 BGC BGC BGC XYS BGC BGC 0.420455 0.942857
141 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.420455 0.942857
142 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.420455 0.942857
143 GAL BGC BGC XYS 0.416667 0.942857
144 TRE 0.416667 1
145 MAN BMA NAG 0.414634 0.733333
146 GLA GAL NAG 0.414634 0.733333
147 LAT GLA 0.411765 1
148 MAL EDO 0.410959 0.942857
149 FUC BGC GAL 0.410256 0.970588
150 BMA BMA 0.408451 0.914286
151 BGC BGC 0.408451 0.914286
152 STW 0.407407 0.891892
153 BGC BGC XYS BGC 0.406977 0.942857
154 DMJ MAN 0.405405 0.695652
155 NOJ BGC 0.405405 0.695652
156 BGC BGC BGC XYS GAL 0.404494 0.942857
157 U63 0.402778 0.891892
158 GAL FUC 0.402778 0.941176
159 NAG MAN MAN MAN NAG GAL NAG GAL 0.401961 0.673469
160 MAN BMA NAG NAG MAN NAG GAL GAL 0.401961 0.673469
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; 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: 4gk9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; 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: 4gk9.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4gk9.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4gk9.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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