Receptor
PDB id Resolution Class Description Source Keywords
4CD6 1.64 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBACILLUS ACIDOCALDARIUS IN COMPLEX WITH MANIFG ALICYCLOBACILLUS ACIDOCALDARIUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION 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
IFM BMA A:500;
Valid;
none;
Ki = 0.26 mM
310.323 n/a O1C(O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CD6 1.64 Å EC: 3.2.1.78 THE STRUCTURE OF GH113 BETA-MANNANASE AAMANA FROM ALICYCLOBACILLUS ACIDOCALDARIUS IN COMPLEX WITH MANIFG ALICYCLOBACILLUS ACIDOCALDARIUS HYDROLASE BETA-MANNOSIDASE MANNOSIDASE GLYCOSIDE HYDROLASGH113 CAZY ENZYME-CARBOHYDRATE INTERACTION GLYCOSIDASE INHIBITION 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA 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 8 families.
1 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
2 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
3 4CD7 - IFM BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IFM BMA; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA IFM 1 1
2 IFM BMA 1 1
3 IFM BGC 1 1
4 MAN IFM 0.576271 0.97619
5 GLC IFM 0.576271 0.97619
6 9MR 0.559322 0.953488
7 NOY BGC 0.542373 0.829787
8 MAN MNM 0.533333 0.829787
9 GLC DMJ 0.52459 0.888889
10 TRE 0.510204 0.744186
11 DOM 0.508475 0.790698
12 IFM MAN 0.507937 1
13 NOJ GLC 0.5 0.888889
14 G2I 0.485294 0.931818
15 G3I 0.485294 0.931818
16 BGC OXZ 0.483871 0.816327
17 BMA MAN 0.483333 0.767442
18 M3M 0.482759 0.744186
19 MAN GLC 0.482759 0.744186
20 LB2 0.482759 0.744186
21 5QP 0.467742 0.744186
22 BGC BGC 0.465517 0.744186
23 MAN MAN 0.465517 0.744186
24 LAT GLA 0.465517 0.744186
25 2M4 0.465517 0.744186
26 GLA MBG 0.465517 0.711111
27 GLA GAL 0.457627 0.744186
28 GLA GLA 0.457627 0.744186
29 GLC GAL 0.457627 0.744186
30 GLC BGC 0.457627 0.744186
31 CBI 0.457627 0.744186
32 BGC GLC 0.457627 0.744186
33 BMA BMA 0.457627 0.744186
34 BGC BMA 0.457627 0.744186
35 LAT 0.457627 0.744186
36 LBT 0.457627 0.744186
37 MAB 0.457627 0.744186
38 MAL MAL 0.457627 0.727273
39 BGC GAL 0.457627 0.744186
40 B2G 0.457627 0.744186
41 N9S 0.457627 0.744186
42 MAL 0.457627 0.744186
43 BMA GAL 0.457627 0.744186
44 GAL BGC 0.457627 0.744186
45 CBK 0.457627 0.744186
46 GAL GLC 0.457627 0.744186
47 GAL FUC 0.451613 0.704545
48 BGC BGC BGC ASO BGC BGC ASO 0.444444 0.744186
49 GLC BGC BGC BGC 0.444444 0.744186
50 BGC BGC BGC 0.444444 0.744186
51 GLC BGC BGC BGC BGC BGC BGC 0.444444 0.744186
52 BGC BGC BGC BGC BGC 0.444444 0.744186
53 BGC BGC BGC GLC BGC BGC 0.444444 0.744186
54 MMA MAN 0.442623 0.711111
55 DR5 0.442623 0.711111
56 RZM 0.442623 0.808511
57 M13 0.442623 0.711111
58 GAL MBG 0.442623 0.711111
59 MDM 0.442623 0.711111
60 ISX 0.4375 0.930233
61 MAN BMA BMA BMA BMA 0.428571 0.744186
62 MT7 0.428571 0.744186
63 BGC GLC GLC GLC GLC 0.428571 0.744186
64 MAN MAN BMA BMA BMA BMA 0.428571 0.744186
65 GLC GAL GAL 0.428571 0.744186
66 BMA BMA BMA 0.428571 0.744186
67 GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
68 U63 0.428571 0.680851
69 CTR 0.428571 0.744186
70 GLC GLC GLC GLC GLC 0.428571 0.744186
71 MLR 0.428571 0.744186
72 CTT 0.428571 0.744186
73 DXI 0.428571 0.744186
74 GLC BGC BGC BGC BGC BGC 0.428571 0.744186
75 CEY 0.428571 0.744186
76 GLC BGC BGC 0.428571 0.744186
77 BGC GLC GLC 0.428571 0.744186
78 GLC BGC BGC BGC BGC 0.428571 0.744186
79 CE6 0.428571 0.744186
80 GLA GAL GLC 0.428571 0.744186
81 GLC GLC BGC 0.428571 0.744186
82 CE5 0.428571 0.744186
83 BGC BGC BGC GLC 0.428571 0.744186
84 BGC GLC GLC GLC 0.428571 0.744186
85 CE8 0.428571 0.744186
86 MAN BMA BMA 0.428571 0.744186
87 BMA BMA MAN 0.428571 0.727273
88 CT3 0.428571 0.744186
89 GLC GLC BGC GLC GLC GLC GLC 0.428571 0.744186
90 BGC BGC BGC BGC BGC BGC 0.428571 0.744186
91 CEX 0.428571 0.744186
92 GLC BGC GLC 0.428571 0.744186
93 BMA BMA BMA BMA BMA BMA 0.428571 0.744186
94 GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
95 MTT 0.428571 0.744186
96 BMA MAN BMA 0.428571 0.744186
97 BGC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
98 GAL GAL GAL 0.428571 0.744186
99 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.744186
100 B4G 0.428571 0.744186
101 BMA BMA BMA BMA BMA 0.428571 0.744186
102 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.428571 0.744186
103 GLC 7LQ 0.424242 0.704545
104 BGC BGC GLC 0.424242 0.744186
105 CGC 0.424242 0.704545
106 GAL NOK 0.422535 0.727273
107 NOK GAL 0.422535 0.727273
108 OXZ BGC BGC 0.422535 0.8
109 FRU GAL 0.421875 0.717391
110 MAN DGO 0.421875 0.727273
111 BMA FRU 0.421875 0.717391
112 GLA EGA 0.421875 0.711111
113 BMA MAN MAN 0.41791 0.744186
114 MAL EDO 0.415385 0.75
115 MAN MAN BMA 0.415385 0.744186
116 MAN 7D1 0.412698 0.75
117 GAL A2G 0.411765 0.705882
118 GAL NGA 0.411765 0.705882
119 A2G GAL 0.411765 0.705882
120 FMO 0.409091 0.666667
121 KHO 0.403226 0.711111
122 ABL 0.402985 0.745098
123 MVP 0.402985 0.641509
124 BMA BMA BMA BMA BMA BMA MAN 0.402985 0.727273
125 MAN BMA BMA BMA BMA BMA 0.402985 0.727273
126 GLA MMA ABE 0.4 0.702128
127 GLA MAN ABE 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CD6; Ligand: IFM BMA; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 4cd6.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OZ5 7XY 0.03799 0.40017 0.675676
2 3CH6 NAP 0.03053 0.43426 1.3986
3 3CH6 311 0.03053 0.43426 1.3986
4 5A0R ACE GLU VAL ASN PRO 0.03535 0.40315 1.51515
5 3GNP SOG 0.01348 0.40836 1.5625
6 5GNX BGC 0.007402 0.40317 1.5625
7 3F5K CE5 0.0158 0.42304 2.1875
8 2CER PGI 0.01787 0.42272 2.5
9 1VM6 NAD 0.0177 0.41773 2.63158
10 2VRQ XYP XYP AHR 0.003759 0.43837 2.8125
11 1PX8 XYP 0.001414 0.43681 2.8125
12 1MRH FMC 0.0122 0.4008 3.04183
13 3K8L CEX 0.00534 0.41473 3.125
14 4JIE BMA 0.002604 0.41297 3.125
15 1VBR XYS XYP 0.01141 0.40489 3.125
16 2X05 X05 0.0038 0.43588 3.4375
17 4CD5 BMA MVL 0.007658 0.43044 3.4375
18 2VOT NHV 0.01039 0.41402 3.75
19 4ZUR 7XA 0.02779 0.4015 3.75
20 4PBG BGP 0.006183 0.41795 4.0625
21 2XVF FAD 0.03884 0.41188 4.0625
22 3EMZ HXH 0.007301 0.41165 4.0625
23 2O9R TCB 0.003814 0.43805 4.375
24 1CEN BGC BGC 0.003559 0.41735 4.375
25 5D4Y BXP 0.00981 0.40541 4.6875
26 1R87 XYP XYP XYP 0.008526 0.4225 5
27 3AYS CT3 0.007162 0.41482 5
28 2D24 XYS XYS XYS XYS XYS 0.0232 0.40715 5
29 2E9L BGC 0.04798 0.4068 5
30 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 0.01658 0.40384 5.3125
31 2CET PGI 0.0288 0.40518 5.625
32 1V0L XIF XYP 0.008452 0.40856 7.02875
33 5AYI BGC 0.007452 0.41122 7.5
34 5L9Z GUX 0.0006299 0.48811 7.79221
35 2E40 LGC 0.008618 0.41027 7.8125
36 1FH8 XYP XIF 0.01185 0.40409 8.97436
37 5D9O BGC BGC BGC BGC 0.01428 0.4347 9.0625
38 4PTX BGC 0.007166 0.42211 9.0625
39 2FGL XYS XYS XYS 0.006408 0.42223 10.3125
40 5H4R CTT 0.006214 0.42045 10.3125
41 1UZ4 IFL 0.008905 0.40744 11.875
42 3RJY GLC 0.0003065 0.41094 12.1875
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