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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 O(C1C...
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 (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5YLK - BMA C6 H12 O6 C([C@@H]1[....
2 5YLI - BMA BMA BMA BMA n/a n/a
3 5Z4T - BMA BMA n/a n/a
4 5YLL - BMA BMA BMA n/a n/a
5 4CD8 Ki = 1.3 mM MVL BMA n/a n/a
6 4CD6 Ki = 0.26 mM IFM BMA n/a n/a
7 4CD7 - IFM BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IFM BMA; 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 : 4CD6; Ligand: IFM BMA; Similar sites found with APoc: 65
This union binding pocket(no: 1) in the query (biounit: 4cd6.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2OZ5 7XY 0.675676
2 3CH6 NAP 1.3986
3 3CH6 311 1.3986
4 5A0R ACE GLU VAL ASN PRO 1.51515
5 3GNP SOG 1.5625
6 5GNX BGC 1.5625
7 2OYL IDC 1.875
8 3AXX CBI 1.875
9 3F5K CE5 2.1875
10 1UR1 XYS XYP AHR 2.5
11 4EK7 BGC 2.5
12 2CER PGI 2.5
13 3GDN MXN 2.5
14 3WUG XYP 2.55591
15 1VM6 NAD 2.63158
16 2VRQ XYP XYP AHR 2.8125
17 1PX8 XYP 2.8125
18 5OA6 9PT 2.8125
19 3PTQ NFG 2.8125
20 5VN0 NAI 2.8125
21 1MRH FMC 3.04183
22 6BS6 GLC GLC GLC 3.125
23 4JIE BMA 3.125
24 3AI0 PNW 3.125
25 1VBR XYS XYP 3.125
26 3CMJ SRT 3.125
27 3EI9 PL6 3.125
28 2X05 X05 3.4375
29 6GL0 GLC BGC BGC 3.4375
30 2WXD E18 3.75
31 2VOT NHV 3.75
32 5GZ9 MAN 3.93443
33 4PBG BGP 4.0625
34 2XVF FAD 4.0625
35 3EMZ HXH 4.0625
36 6D6W GCU 4.0625
37 2O9R TCB 4.375
38 1CEN BGC BGC 4.375
39 5D4Y BXP 4.6875
40 1EBG PAH 5
41 1R87 XYP XYP XYP 5
42 3AYS CT3 5
43 2D24 XYS XYS XYS XYS XYS 5
44 2E9L BGC 5
45 6D50 GCB 5
46 4W8B GLC BGC BGC XYS BGC XYS XYS GAL 5.3125
47 2CET PGI 5.625
48 1ECE BGC BGC BGC BGC 5.9375
49 1V08 NTZ 6.5625
50 2JEQ GAL BGC BGC BGC XYS BGC XYS 6.875
51 1V0L XIF XYP 7.02875
52 5YIF 8VR 7.1875
53 5AYI BGC 7.5
54 5L9Z GUX 7.79221
55 3UG4 AHR 7.8125
56 2E40 LGC 7.8125
57 4YHG CT3 8.4375
58 5OKG BG6 8.75
59 1FH8 XYP XIF 8.97436
60 4PTX BGC 9.0625
61 5H4R CTT 10.3125
62 2FGL XYS XYS XYS 10.3125
63 1UZ4 IFL 11.875
64 3RJY GLC 12.1875
65 1QW9 KHP 12.8125
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