Receptor
PDB id Resolution Class Description Source Keywords
4CD4 1.2 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRIO JAPONICUS IN COMPLEX WITH MANIFG CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:1420;
A:1421;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
BMA IFM A:1422;
Valid;
none;
Ki = 263 nM
310.323 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD5 1.1 Å EC: 3.2.1.- THE STRUCTURE OF GH26 BETA-MANNANASE CJMAN26C FROM CELLVIBRIO JAPONICUS IN COMPLEX WITH MANMIM CELLVIBRIO JAPONICUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION MANNOSE GLYCINHIBITION QUANTUM MECHANICS BIOCATALYSIS CONFORMATION
Ref.: COMBINED INHIBITOR FREE-ENERGY LANDSCAPE AND STRUCT ANALYSIS REPORTS ON THE MANNOSIDASE CONFORMATIONAL COORDINATE. ANGEW.CHEM.INT.ED.ENGL. V. 53 1087 2014
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
2 2VX6 - BMA BMA GLA BMA BMA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
2 2VX6 - BMA BMA GLA BMA BMA n/a n/a
3 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
4 4CD4 Ki = 263 nM BMA IFM n/a n/a
5 4CD5 Ki = 194 nM BMA MVL n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ODZ - MAN BMA n/a n/a
2 1GVY - NIN MBF BMA BMA n/a n/a
3 1GW1 - NIN MBF BMA BMA n/a n/a
4 2WHM - MAN BMA n/a n/a
5 2VX7 - MAB C12 H22 O11 C([C@@H]1[....
6 2VX6 - BMA BMA GLA BMA BMA n/a n/a
7 2VX5 - BMA C6 H12 O6 C([C@@H]1[....
8 4CD4 Ki = 263 nM BMA IFM n/a n/a
9 4CD5 Ki = 194 nM BMA MVL n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA IFM; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 IFM BGC 1 1
2 BMA IFM 1 1
3 IFM BMA 1 1
4 9MR 0.559322 0.954545
5 MAN IFM 0.55 0.977273
6 GLC IFM 0.55 0.977273
7 NOY BGC 0.55 0.82
8 GLC DMJ 0.55 0.893617
9 MAN MNM 0.52459 0.82
10 NOJ GLC 0.52459 0.893617
11 IFM MAN 0.516129 1
12 TRE 0.510204 0.711111
13 BQZ 0.509434 0.681818
14 BGC BGC 0.508475 0.733333
15 BMA BMA 0.508475 0.733333
16 5QP 0.491803 0.711111
17 GLA MBG 0.491228 0.680851
18 G3I 0.485294 0.933333
19 G2I 0.485294 0.933333
20 GDQ GLC 0.484375 0.82
21 DOM 0.483333 0.755556
22 MAN GLC 0.482759 0.711111
23 LB2 0.482759 0.711111
24 M3M 0.482759 0.711111
25 NGR 0.482759 0.711111
26 GAL MBG 0.466667 0.680851
27 M13 0.466667 0.680851
28 MMA MAN 0.466667 0.680851
29 RZM 0.466667 0.8125
30 MDM 0.466667 0.680851
31 DR5 0.466667 0.680851
32 LAT GLA 0.465517 0.711111
33 2M4 0.465517 0.711111
34 MAN G63 0.461538 0.84
35 BGC OXZ 0.460317 0.82
36 MAB 0.457627 0.711111
37 LBT 0.457627 0.711111
38 CBK 0.457627 0.711111
39 B2G 0.457627 0.711111
40 GLA GLA 0.457627 0.711111
41 LAT 0.457627 0.711111
42 BGC BMA 0.457627 0.711111
43 N9S 0.457627 0.711111
44 GLC GAL 0.457627 0.711111
45 BMA GAL 0.457627 0.711111
46 CBI 0.457627 0.711111
47 BGC GAL 0.457627 0.711111
48 GLA GAL 0.457627 0.711111
49 GAL BGC 0.457627 0.711111
50 MAL 0.457627 0.711111
51 GAL FUC 0.451613 0.673913
52 GLC 7LQ 0.446154 0.673913
53 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.711111
54 BGC BGC BGC GLC BGC BGC 0.444444 0.711111
55 ISX 0.4375 0.931818
56 MAN 7D1 0.435484 0.717391
57 GAL NGA 0.432836 0.711538
58 GAL A2G 0.432836 0.711538
59 A2G GAL 0.432836 0.711538
60 FMO 0.430769 0.64
61 GAL NOK 0.430556 0.75
62 GLC BGC GLC 0.428571 0.711111
63 BMA BMA BMA BMA BMA 0.428571 0.711111
64 GLC GAL GAL 0.428571 0.711111
65 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.711111
66 DXI 0.428571 0.711111
67 MAN BMA BMA 0.428571 0.711111
68 MLR 0.428571 0.711111
69 GLA GAL BGC 0.428571 0.711111
70 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.711111
71 CE6 0.428571 0.711111
72 BMA BMA BMA 0.428571 0.711111
73 CTR 0.428571 0.711111
74 BMA MAN BMA 0.428571 0.711111
75 MTT 0.428571 0.711111
76 MT7 0.428571 0.711111
77 BGC BGC BGC BGC BGC 0.428571 0.711111
78 MAN BMA BMA BMA BMA 0.428571 0.711111
79 BGC GLC GLC 0.428571 0.711111
80 MAN MAN BMA BMA BMA BMA 0.428571 0.711111
81 GLC BGC BGC BGC BGC 0.428571 0.711111
82 CE5 0.428571 0.711111
83 BGC GLC GLC GLC 0.428571 0.711111
84 CE8 0.428571 0.711111
85 B4G 0.428571 0.711111
86 GLC BGC BGC BGC 0.428571 0.711111
87 BGC BGC BGC GLC 0.428571 0.711111
88 CEY 0.428571 0.711111
89 U63 0.428571 0.653061
90 BGC BGC GLC 0.428571 0.711111
91 CT3 0.428571 0.711111
92 MAN BMA BMA BMA BMA BMA 0.428571 0.711111
93 GLA GAL GLC 0.428571 0.711111
94 BGC BGC BGC BGC BGC BGC 0.428571 0.711111
95 GLC BGC BGC 0.428571 0.711111
96 BMA BMA BMA BMA BMA BMA 0.428571 0.711111
97 CTT 0.428571 0.711111
98 GLC GLC GLC GLC GLC 0.428571 0.711111
99 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.711111
100 BGC BGC BGC BGC 0.428571 0.711111
101 CEX 0.428571 0.711111
102 BGC BGC BGC 0.428571 0.711111
103 GLC BGC BGC BGC BGC BGC 0.428571 0.711111
104 GAL GAL GAL 0.428571 0.711111
105 BGC GLC GLC GLC GLC 0.428571 0.711111
106 GLC GLC BGC 0.428571 0.711111
107 KHO 0.42623 0.680851
108 ABL 0.424242 0.75
109 CGC 0.424242 0.673913
110 BMA FRU 0.421875 0.6875
111 FRU GAL 0.421875 0.6875
112 GLA EGA 0.421875 0.680851
113 BMA BMA MAN 0.415385 0.711111
114 MAN MAN BMA 0.415385 0.711111
115 MAL EDO 0.415385 0.717391
116 MMA 0.415094 0.652174
117 GYP 0.415094 0.652174
118 MBG 0.415094 0.652174
119 AMG 0.415094 0.652174
120 G2F BGC BGC BGC BGC BGC 0.414286 0.64
121 NAG BMA 0.414286 0.703704
122 GAL MGC 0.411765 0.685185
123 BMA MAN MAN MAN 0.411765 0.711111
124 MAN BMA MAN 0.405797 0.711111
125 MVP 0.402985 0.618182
126 GLC GLC XYP 0.402778 0.711111
127 OXZ BGC BGC 0.402778 0.803922
128 MAN DGO 0.4 0.695652
129 GLA MMA ABE 0.4 0.673469
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD5; Ligand: BMA MVL; 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: 4cd5.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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