Receptor
PDB id Resolution Class Description Source Keywords
2WHL 1.4 Å EC: 3.2.1.78 UNDERSTANDING HOW DIVERSE MANNANASES RECOGNISE HETEROGENEOUS SUBSTRATES BACILLUS AGARADHAERENS MANNANASE GLYCOSIDE HYDROLASE HYDROLASE
Ref.: UNDERSTANDING HOW DIVERSE -MANNANASES RECOGNISE HETEROGENEOUS SUBSTRATES. BIOCHEMISTRY V. 48 7009 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1300;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
MAN BMA BMA B:1;
Valid;
none;
submit data
488.439 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WHL 1.4 Å EC: 3.2.1.78 UNDERSTANDING HOW DIVERSE MANNANASES RECOGNISE HETEROGENEOUS SUBSTRATES BACILLUS AGARADHAERENS MANNANASE GLYCOSIDE HYDROLASE HYDROLASE
Ref.: UNDERSTANDING HOW DIVERSE -MANNANASES RECOGNISE HETEROGENEOUS SUBSTRATES. BIOCHEMISTRY V. 48 7009 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2WHL - MAN BMA BMA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 2WHL - MAN BMA BMA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 2WHL - MAN BMA BMA n/a n/a
2 3MAN - MAN BMA BMA n/a n/a
3 2MAN - MAN BMA n/a n/a
4 4Y7E - BMA BMA BMA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MAN BMA BMA; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN BMA BMA 1 1
2 G2F BGC BGC BGC BGC BGC 0.688525 0.871795
3 BGC GLA GAL 0.679245 0.942857
4 GLC GLC GLC 0.65625 1
5 GLC GLC GLC GLC BGC GLC GLC 0.649123 0.942857
6 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.649123 0.942857
7 MAN BMA BMA BMA BMA BMA BMA 0.649123 0.942857
8 BGC BGC GLC BGC XYS BGC XYS XYS 0.605634 0.972222
9 BGC BGC BGC XYS XYS GAL 0.602564 0.972222
10 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.594595 0.944444
11 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.594595 0.944444
12 BGC BGC BGC BGC BGC XYS 0.594595 0.944444
13 G2F SHG BGC BGC 0.587302 0.846154
14 MGL GAL 0.586207 0.891892
15 BGC BGC BGC BGC BGC BGC BGC BGC 0.584615 0.942857
16 BGC BGC XYS GAL 0.577465 0.944444
17 GLC EDO GLC 0.57377 0.944444
18 BGC BGC BGC XYS BGC XYS 0.567568 0.944444
19 G3I 0.567164 0.772727
20 G2I 0.567164 0.772727
21 BGC OXZ BGC 0.567164 0.693878
22 BGC 5VQ GAL GLA 0.5625 0.846154
23 BGC BGC BGC XYS XYS GAL GAL 0.556962 0.944444
24 XYS GLC GLC 0.550725 0.916667
25 BGC BGC BGC XYS BGC XYS GAL 0.54321 0.944444
26 BMA BMA BMA BMA GLA 0.542857 0.942857
27 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.542857 0.942857
28 BGC BGC BGC XYS 0.540541 0.944444
29 GLC AGL 0.539683 0.755556
30 GLC NBU GAL GLA 0.537313 0.804878
31 BGC XGP 0.53125 0.75
32 FRU BGC BGC BGC 0.529412 0.871795
33 BGC GAL GLA 0.523077 0.942857
34 LAG 0.521127 0.607143
35 BGC BGC BGC XYS BGC XYS XYS GAL 0.517647 0.944444
36 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.517647 0.944444
37 NAG BMA 0.514706 0.693878
38 BGC BGC XYS BGC XYS XYS GAL 0.511905 0.944444
39 GLC GLC GLC GLC GLC 0.507042 0.942857
40 BGC GLC GLC GLC 0.507042 0.942857
41 BGC GAL NGA GAL 0.5 0.702128
42 GAL GLA 0.5 0.942857
43 BQZ 0.5 0.857143
44 BGC BGC BGC XYS BGC XYS XYS 0.5 0.944444
45 BGC BGC XYS XYS GAL 0.5 0.944444
46 GLC GLC G6D ADH GLC GLC 0.493151 0.6875
47 BGC BGC BGC BGC BGC 0.484375 0.942857
48 BGC BGC BGC BGC BGC BGC BGC 0.484375 0.942857
49 BGC BGC BGC 0.484375 0.942857
50 5QP 0.484375 0.942857
51 GLC BGC BGC BGC 0.484375 0.942857
52 BGC BGC BGC BGC BGC BGC 0.484375 0.942857
53 BGC GLC AGL GLC GLC GLC 0.481481 0.6875
54 LMT 0.478873 0.790698
55 UMQ 0.478873 0.790698
56 LMU 0.478873 0.790698
57 DMU 0.478873 0.790698
58 GPM GLC 0.477612 0.733333
59 RR7 GLC 0.47619 0.944444
60 NAG GAL BGC GAL 0.474359 0.702128
61 RCB 0.473684 0.6
62 SOR GLC GLC 0.472222 0.971429
63 MAN MAN BMA 0.471429 1
64 NOJ GLC 0.469697 0.73913
65 NAG NAG BMA 0.468354 0.673077
66 MAN MAN 0.467742 0.942857
67 CM5 0.467532 0.894737
68 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.463768 0.971429
69 BGC GAL GLA NGA GAL 0.463415 0.702128
70 GLO GLC GLC GLC 0.461538 0.944444
71 QPU 0.460526 0.772727
72 RZM 0.460317 0.695652
73 GLC GLC GLC G6D ACI GLC GLC 0.45977 0.73913
74 6UZ 0.459459 0.85
75 GLC BGC BGC 0.459459 0.944444
76 MBG GLA 0.459016 0.891892
77 IFM BGC 0.454545 0.717391
78 10M 0.453333 0.73913
79 BMA BMA BMA BMA GLA BMA GLA 0.451219 0.868421
80 BMA BMA BMA BMA 0.450704 0.888889
81 BGC FUC GAL 0.450704 0.916667
82 GLC BGC FUC GAL 0.450704 0.916667
83 BGC GLC GLC 0.450704 0.942857
84 NAG GAL 0.449275 0.702128
85 GLC DMJ 0.447761 0.73913
86 NPJ 0.447368 0.6
87 BGC GAL NGA 0.447368 0.702128
88 FUC GAL 0.446154 0.888889
89 BGC 4MU BGC BGC BGC 0.445783 0.733333
90 MA4 0.443038 0.894737
91 GLC GLC AC1 0.442857 0.711111
92 ABL 0.441176 0.708333
93 LSE 0.44 0.66
94 MBG GAL 0.4375 0.891892
95 NAG NAG BMA MAN 0.436782 0.673077
96 NBG BGC BGC XYS BGC XYS XYS 0.436782 0.708333
97 GAL NAG GAL 0.435897 0.702128
98 GLO GLC GLC 0.435897 0.944444
99 BGC GAL GLA NGA 0.433735 0.702128
100 BGC 4MU BGC 0.433735 0.733333
101 BGC OXZ 0.432836 0.673469
102 9MR 0.432836 0.75
103 BGC GAL FUC GLA 0.43038 0.916667
104 BMA MAN NAG 0.43038 0.702128
105 MGL SGC BGC BGC 0.43038 0.825
106 TVD GAL 0.428571 0.647059
107 QV4 0.426966 0.702128
108 GAL NAG GAL NAG GAL 0.426829 0.66
109 GLC GLC XYS XYS 0.426667 0.916667
110 NOY BGC 0.426471 0.673469
111 MAN MNM 0.426471 0.673469
112 GLC GLC AC1 GLC GLC GLC 0.423913 0.673469
113 GLC GLC AGL HMC GLC 0.423913 0.673469
114 GLC GLC G6D GLC ACI GLC 0.423913 0.673469
115 MAN NAG GAL 0.423077 0.702128
116 BMA MAN MAN 0.422535 0.942857
117 CJX 0.42029 0.723404
118 MAN IPD MAN 0.41791 0.75
119 NAG GAL GAL 0.415584 0.702128
120 XYS GAL FUC 0.415584 0.944444
121 GTM BGC BGC 0.415584 0.825
122 BGC GAL NAG GAL 0.414634 0.702128
123 MAN G63 0.414286 0.693878
124 GLC BGC G6D ACI 0.413793 0.73913
125 XYS XYS AHR 0.413333 0.918919
126 ISX 0.411765 0.727273
127 IPD MAN 0.411765 0.704545
128 GAL SO4 GAL 0.410959 0.634615
129 7D1 MAN 0.409091 0.891892
130 ARE 0.408602 0.702128
131 AAO 0.408602 0.702128
132 BDF GLC 0.408451 0.972222
133 AHR FUB 0.40678 0.810811
134 MAN MAN MAN GLC 0.405405 0.942857
135 GLC GAL BGC FUC 0.4 0.916667
136 GCU BGC 0.4 0.864865
137 XYP XYP XYP AHR 0.4 0.918919
138 BGC GAL FUC 0.4 0.916667
139 GAL GLC GLD ACI 0.4 0.73913
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN BMA BMA; Similar ligands found: 6
No: Ligand Similarity coefficient
1 BMA BMA BMA 0.9716
2 BMA BMA BGC 0.9359
3 GCU MAV MAW 0.9127
4 GCS GCS GCS 0.8986
5 GS1 GLC GS1 0.8830
6 LGU MAV BEM 0.8820
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WHL; Ligand: MAN BMA BMA; 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: 2whl.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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