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(C1O...
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 1256 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 1068 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 922 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: 167
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN BMA MAN MAN MAN 1 1
2 M5S 1 1
3 MAN MAN MAN MAN 0.852459 1
4 MAN MAN BMA MAN 0.852459 1
5 GLC GLC GLC GLC 0.833333 1
6 MAN MMA MAN 0.692308 0.942857
7 MAN MAN MAN BMA MAN 0.690141 1
8 GLC BGC BGC BGC 0.619048 1
9 BGC BGC BGC 0.619048 1
10 GLC BGC BGC BGC BGC BGC BGC 0.619048 1
11 BGC BGC BGC GLC BGC BGC 0.619048 1
12 BGC BGC BGC BGC BGC 0.619048 1
13 BGC BGC BGC ASO BGC BGC ASO 0.619048 1
14 NAG BMA MAN MAN MAN MAN 0.617284 0.733333
15 M3M 0.616667 1
16 LB2 0.616667 1
17 MAN GLC 0.616667 1
18 GLC GLC GLC GLC BGC 0.612903 1
19 GLC GLC GLC 0.612903 1
20 MAN MAN MAN 0.612903 1
21 GLC GLC GLC GLC GLC BGC 0.612903 1
22 BMA GLA 0.606557 1
23 GLA GLC 0.606557 1
24 MLB 0.606557 1
25 GLA BMA 0.606557 1
26 MAN BMA 0.606557 1
27 LAK 0.606557 1
28 BGC GLA 0.606557 1
29 GAL GAL 0.606557 1
30 GLA BGC 0.606557 1
31 GAL GAL SO4 0.602941 0.702128
32 WZ3 0.60274 0.916667
33 MAN MAN MAN BMA MAN MAN MAN 0.585366 0.942857
34 NAG BMA MAN MAN MAN MAN MAN 0.582278 0.868421
35 GLC GLC GLC GLC GLC GLC 0.577465 1
36 GLC GLC GLC BGC 0.561644 1
37 BGC BGC GLC 0.544118 1
38 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.538462 0.733333
39 P3M 0.534247 0.767442
40 BMA BMA GLA BMA BMA 0.533333 1
41 MAN H1M MAN 0.526316 0.868421
42 AHR AHR AHR 0.52381 0.857143
43 FUB AHR AHR 0.52381 0.857143
44 MAN MAN NAG MAN NAG 0.522222 0.6875
45 NAG NAG BMA MAN MAN 0.522222 0.6875
46 BMA NGT MAN MAN 0.517241 0.66
47 BMA MAN MAN 0.514286 1
48 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.505618 0.6875
49 1GN ACY GAL ACY 1GN BGC GAL BGC 0.505618 0.6875
50 AML MAN MAN MAN MAN MAN MAN MAN MAN 0.505618 0.825
51 M5G 0.50505 0.6875
52 FUB AHR 0.5 0.857143
53 AHR AHR 0.5 0.857143
54 GLA GAL BGC 0.492958 1
55 GLA GAL GAL 0.492958 1
56 NAG MAN GAL MAN MAN NAG GAL 0.48913 0.6875
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 BGC BGC BGC BGC 0.486486 1
60 CGC 0.478873 0.941176
61 MAN MMA 0.477612 0.942857
62 MDM 0.477612 0.942857
63 M13 0.477612 0.942857
64 GAL MBG 0.477612 0.942857
65 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.464646 0.673469
66 6PZ ACY ACY BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.457627 0.611111
67 ACY ACY 6PZ BGC GAL 1GN ACY 1GN GAL GAL ACY BGC 0.457627 0.611111
68 6PZ BGC GAL 1GN 1GN ACY GAL GAL ACY BGC 0.453782 0.611111
69 NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.451923 0.6875
70 BMA BMA 0.447761 1
71 BGC BMA 0.447761 1
72 MAL 0.447761 1
73 GLC BGC 0.447761 1
74 LBT 0.447761 1
75 B2G 0.447761 1
76 BGC GAL 0.447761 1
77 GAL BGC 0.447761 1
78 CBK 0.447761 1
79 GAL GLC 0.447761 1
80 N9S 0.447761 1
81 MAL MAL 0.447761 0.970588
82 GLA GLA 0.447761 1
83 CBI 0.447761 1
84 BGC GLC 0.447761 1
85 LAT 0.447761 1
86 BMA GAL 0.447761 1
87 GLA GAL 0.447761 1
88 GLC GAL 0.447761 1
89 MAB 0.447761 1
90 WZ5 0.446809 0.702128
91 CTT 0.442857 1
92 GLC BGC BGC 0.442857 1
93 GLC GLC GLC GLC GLC GLC GLC GLC 0.442857 1
94 MLR 0.442857 1
95 BMA BMA BMA 0.442857 1
96 CEY 0.442857 1
97 DXI 0.442857 1
98 CTR 0.442857 1
99 BGC GLC GLC 0.442857 1
100 GLC GAL GAL 0.442857 1
101 MAN BMA BMA BMA BMA 0.442857 1
102 GLC GLC GLC GLC GLC 0.442857 1
103 MAN MAN BMA BMA BMA BMA 0.442857 1
104 BGC GLC GLC GLC GLC 0.442857 1
105 GLC GLC BGC GLC GLC GLC GLC 0.442857 1
106 BGC BGC BGC BGC BGC BGC 0.442857 1
107 CE6 0.442857 1
108 GLA GAL GLC 0.442857 1
109 GLC GLC BGC 0.442857 1
110 GAL GAL GAL 0.442857 1
111 CE5 0.442857 1
112 CT3 0.442857 1
113 BGC GLC GLC GLC 0.442857 1
114 CE8 0.442857 1
115 MAN BMA BMA 0.442857 1
116 BMA BMA MAN 0.442857 0.970588
117 GLC BGC GLC 0.442857 1
118 GLC GLC GLC GLC GLC GLC GLC 0.442857 1
119 BMA BMA BMA BMA BMA 0.442857 1
120 GLC BGC BGC BGC BGC BGC 0.442857 1
121 MT7 0.442857 1
122 GLC BGC BGC BGC BGC 0.442857 1
123 BMA BMA BMA BMA BMA BMA 0.442857 1
124 MTT 0.442857 1
125 BMA MAN BMA 0.442857 1
126 BGC BGC BGC GLC 0.442857 1
127 BGC GLC GLC GLC GLC GLC GLC 0.442857 1
128 B4G 0.442857 1
129 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.442857 1
130 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.442857 1
131 CEX 0.442857 1
132 NAG GAL GAL NAG GAL 0.44186 0.6875
133 MAN MAN MAN GLC 0.441558 1
134 OPM MAN MAN 0.439024 0.804878
135 MAN BMA BMA BMA BMA BMA 0.438356 0.970588
136 BMA BMA BMA BMA BMA BMA MAN 0.438356 0.970588
137 GLA EGA 0.43662 0.942857
138 GAL BGC NAG GAL 0.435294 0.733333
139 NAG MAN MAN MAN NAG 0.433333 0.6875
140 MAN MAN 0.432836 1
141 2M4 0.432836 1
142 BGC BGC 0.432836 1
143 GLC GLC BGC XYS BGC XYS 0.430233 0.942857
144 NAG NAG BMA MAN MAN MAN MAN 0.429907 0.634615
145 KDO MAN MAN MAN MAN MAN 0.428571 0.868421
146 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.420455 0.942857
147 BGC BGC BGC XYS BGC BGC 0.420455 0.942857
148 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.420455 0.942857
149 GAL BGC BGC XYS 0.416667 0.942857
150 TRE 0.416667 1
151 GLA GAL NAG 0.414634 0.733333
152 MAN BMA NAG 0.414634 0.733333
153 NAG GAL GAL 0.414634 0.733333
154 LAT GLA 0.411765 1
155 MAL EDO 0.410959 0.942857
156 FUC BGC GAL 0.410256 0.970588
157 BMA MAN 0.408451 0.914286
158 BGC BGC XYS BGC 0.406977 0.942857
159 AXR BXY BXY BXX 0.404762 0.789474
160 BGC BGC BGC XYS GAL 0.404494 0.942857
161 U63 0.402778 0.891892
162 GAL FUC 0.402778 0.941176
163 GLC BGC BGC BGC XYS BGC XYS XYS 0.402174 0.916667
164 NAG MAN MAN MAN NAG GAL NAG GAL 0.401961 0.673469
165 MAN BMA NAG NAG MAN NAG GAL GAL 0.401961 0.673469
166 NAG MAN GAL BMA NAG MAN NAG GAL 0.401961 0.673469
167 NAG MAN GAL BMA NDG MAN NAG 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: 73
This union binding pocket(no: 1) in the query (biounit: 4gk9.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OKL BB2 0.005961 0.42498 None
2 4XP7 FNR 0.004658 0.43728 1.07527
3 3A7R LAQ 0.01814 0.43909 1.79211
4 1W6U NAP 0.04954 0.40016 1.79211
5 3SVJ 4LI 0.01407 0.40655 1.97044
6 2Z9C FMN 0.02805 0.4062 2
7 3KJD 78P 0.01075 0.43108 2.15054
8 4S3R 7SA 0.01738 0.42769 2.15054
9 5I34 IMP 0.02725 0.40535 2.15054
10 2KCE D16 0.02771 0.42371 2.27273
11 1ZPR CB3 0.03051 0.40229 2.27273
12 4O1M NAD 0.02566 0.43016 2.50896
13 5M6N 7H9 0.01028 0.40099 2.54237
14 4MTI 2DX 0.009621 0.40167 2.6087
15 1LK7 DER 0.01582 0.4036 2.62009
16 3M54 SAH 0.02348 0.40071 2.68199
17 3A4V PYR 0.04565 0.415 2.86738
18 3A4V NAD 0.04565 0.415 2.86738
19 5KBZ 3B2 0.03806 0.41432 2.86738
20 2RHO GSP 0.0311 0.40056 2.86738
21 4JE7 BB2 0.01753 0.40976 3.04569
22 2WYV NAD 0.0424 0.41829 3.06513
23 1V35 NAI 0.04417 0.42619 3.22581
24 4Q9N NAI 0.03475 0.42572 3.22581
25 5E9X 5LA 0.03958 0.40649 3.22581
26 3OIG NAD 0.04453 0.41404 3.38346
27 5W4W 9WG 0.01895 0.43365 3.58423
28 1NM5 NAP 0.04951 0.42206 3.58423
29 1PZ1 NAP 0.03953 0.40352 3.58423
30 2PD4 NAD 0.03849 0.42081 3.63636
31 2BNE U5P 0.01143 0.41902 3.73444
32 1M2T ADE 0.02508 0.40309 3.80228
33 2JDR L20 0.01784 0.43529 3.94265
34 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.01784 0.43529 3.94265
35 5BYZ 4WE 0.01943 0.41984 3.94265
36 4PLG NAI 0.0461 0.40701 3.94265
37 3I54 CMP 0.01751 0.41243 4.01606
38 1GPE FAD 0.01241 0.43585 4.30108
39 4WNK 453 0.03156 0.41317 4.30108
40 1XK9 P34 0.01174 0.41405 4.65116
41 3B82 NAD 0.02572 0.4072 4.83092
42 3CH6 311 0.0307 0.42679 5.01792
43 3CH6 NAP 0.0307 0.42679 5.01792
44 3U4C NDP 0.01336 0.42428 5.01792
45 1FQ5 0GM 0.02767 0.41065 5.01792
46 4N1T 2GD 0.02444 0.4158 5.03145
47 5LX6 78P 0.01764 0.40356 5.2356
48 2Z6J FMN 0.02055 0.41602 5.37634
49 3SXF BK5 0.03022 0.40349 5.37634
50 5JF2 SF7 0.0133 0.40507 5.39216
51 2ZHZ ATP 0.01959 0.40732 5.46448
52 2CSN CKI 0.01334 0.43919 5.73477
53 1GZF ADP 0.01701 0.40619 6.63507
54 3CM2 X23 0.0078 0.40461 6.92308
55 4GO7 THR 0.01588 0.4033 7
56 4CLO NAP 0.03537 0.4001 7.16846
57 1FMB HYB 0.01912 0.40174 7.69231
58 5DX0 SFG 0.03003 0.41769 7.8853
59 5DWQ SFG 0.02886 0.41746 7.8853
60 1ZAP A70 0.02469 0.41606 7.8853
61 4ITH RCM 0.02069 0.41498 7.8853
62 5VCV 1N1 0.008086 0.43088 8.60215
63 4YRY NAD 0.03881 0.41838 8.60215
64 4MSG 2C6 0.0459 0.40595 8.75576
65 2VSL MAA LYS PRO PHE 0.00846 0.40559 9.375
66 3F9W SAH 0.04257 0.4003 9.63855
67 2AGD UDH 0.02154 0.425 10.0358
68 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.03646 0.40846 10.7527
69 1YP4 ADQ 0.03474 0.41206 11.1111
70 3JSX CC2 0.03046 0.40777 11.7216
71 1UXG NAD 0.04303 0.40961 12.1864
72 2EW5 Y12 0.02509 0.40333 16.0221
73 5LYH 7B8 0.01956 0.42732 22.7979
Pocket No.: 2; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4GK9; Ligand: MAN BMA MAN MAN MAN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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