Receptor
PDB id Resolution Class Description Source Keywords
2WRA 1.1 Å NON-ENZYME: OTHER BCLA LECTIN FROM BURKHOLDERIA CENOCEPACIA COMPLEXED WITH AMA 6)-3MAN TRISACCHARIDE BURKHOLDERIA CENOCEPACIA SUGAR BINDING PROTEIN BACTERIAL LECTIN OLIGOSACCHARIDES
Ref.: STRUCTURAL BASIS OF THE AFFINITY FOR OLIGOMANNOSIDE ANALOGS DISPLAYED BY BC2L-A, A BURKHOLDERIA CENOCEP SOLUBLE LECTIN. GLYCOBIOLOGY V. 20 87 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:301;
A:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
MAN MAN MAN B:1;
 Valid;
 none;
 Kd = 26.9 uM
502.422 n/a O(CC1...
SO4 A:303;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WR9 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA LECTIN (BCLA) WITH AMAN1-3MAN DISACCHARIDE BURKHOLDERIA CENOCEPACIA SUGAR BINDING PROTEIN BACTERIAL LECTIN OLIGOSACCHARIDES
Ref.: STRUCTURAL BASIS OF THE AFFINITY FOR OLIGOMANNOSIDE ANALOGS DISPLAYED BY BC2L-A, A BURKHOLDERIA CENOCEP SOLUBLE LECTIN. GLYCOBIOLOGY V. 20 87 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 2WR9 Kd = 2.6 uM MAN MAN n/a n/a
2 2VNV Kd = 2.75 uM MMA C7 H14 O6 CO[C@@H]1[....
3 2WRA Kd = 26.9 uM MAN MAN MAN n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 2WR9 Kd = 2.6 uM MAN MAN n/a n/a
2 2VNV Kd = 2.75 uM MMA C7 H14 O6 CO[C@@H]1[....
3 2WRA Kd = 26.9 uM MAN MAN MAN n/a n/a
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: MAN MAN MAN; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 0.777778 0.970588
3 BGC BGC BGC BGC 0.621622 0.970588
4 MAN MAN MAN MAN MAN MAN MAN 0.6125 0.970588
5 GAL SO4 GAL 0.583333 0.68
6 GAL GLA 0.578125 0.970588
7 MMA MAN MAN 0.540541 0.916667
8 BGC BGC BGC BGC BGC 0.536232 0.970588
9 BGC BGC BGC 0.536232 0.970588
10 BGC BGC BGC BGC BGC BGC BGC 0.536232 0.970588
11 BGC BGC BGC BGC BGC BGC 0.536232 0.970588
12 GLC BGC BGC BGC 0.536232 0.970588
13 BGC GLC GLC GLC GLC 0.529412 0.970588
14 BGC GLC GLC GLC GLC GLC 0.529412 0.970588
15 BGC GLC GLC 0.5 0.970588
16 GLC GLC GLC GLC GLC 0.493671 0.970588
17 BGC GLC GLC GLC 0.493671 0.970588
18 MAN MAN MAN MAN MAN MAN MAN MAN 0.483871 0.871795
19 MAN MAN BMA 0.480519 0.916667
20 MAN BMA MAN MAN MAN MAN MAN 0.472527 0.916667
21 BMA MAN MAN MAN 0.46988 0.891892
22 BMA BMA BMA BMA GLA 0.469136 0.970588
23 MAN MAN M6P 0.469136 0.809524
24 NAG BMA MAN MAN MAN MAN MAN 0.465909 0.846154
25 BMA MAN MAN MAN MAN 0.465116 0.916667
26 GLC GLC GLC 0.4625 0.916667
27 BMA MAN MAN NAG GAL NAG 0.46 0.673469
28 GCU BGC 0.453333 0.942857
29 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.451219 0.970588
30 AHR AHR AHR AHR AHR AHR 0.449275 0.833333
31 AHR AHR AHR AHR 0.449275 0.833333
32 AHR AHR AHR AHR AHR 0.449275 0.833333
33 AHR AHR 0.447761 0.833333
34 H1M MAN MAN 0.445783 0.846154
35 BQZ 0.439394 0.882353
36 MAN MAN MAN NAG NAG 0.430108 0.673469
37 BGC GAL GLA 0.428571 0.970588
38 BGC BGC BGC BGC BGC BGC BGC BGC 0.425 0.970588
39 GLC BGC FUC GAL 0.425 0.942857
40 BGC FUC GAL 0.425 0.942857
41 NAG NAG MAN MAN MAN 0.424242 0.673469
42 NAG BMA MAN MAN MAN MAN 0.42268 0.717391
43 MAN BMA BMA BMA BMA BMA BMA 0.418919 0.970588
44 GLC GLC GLC GLC BGC GLC GLC 0.418919 0.970588
45 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.418919 0.970588
46 BMA NGT MAN MAN 0.416667 0.647059
47 GAL NAG GAL 0.413793 0.717391
48 NAG BMA MAN MAN MAN MAN MAN MAN MAN 0.411765 0.717391
49 A2G GAL NAG 0.411111 0.673469
50 BGC BGC BGC XYS BGC XYS 0.411111 0.916667
51 MMA MAN 0.410959 0.916667
52 MBG GAL 0.410959 0.916667
53 MAN AML MAN MAN MAN MAN MAN MAN MAN 0.408163 0.804878
54 1GN ACY GAL 1GN BGC ACY GAL BGC 0.408163 0.673469
55 MAN MAN MAN GLC 0.402439 0.970588
56 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.402174 0.916667
57 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.402174 0.916667
58 BGC BGC BGC BGC BGC XYS 0.402174 0.916667
59 NAG GAL BGC GAL 0.4 0.717391
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN MAN MAN; Similar ligands found: 1
No: Ligand Similarity coefficient
1 YZ0 MAN Z4Y 0.9447
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WR9; Ligand: 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: 2wr9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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