Receptor
PDB id Resolution Class Description Source Keywords
2XG9 1.8 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BARLEY BETA-AMYLASE COMPLEXED WITH 4-O- GLUCOPYRANOSYLMORANOLINE HORDEUM VULGARE GLYCOSIDASE CARBOHYDRATE METABOLISM GLYCOSYL HYDROLASE FAMSTARCH DEGRADATION GERMINATION HYDROLASE
Ref.: CHEMICAL GENETICS AND CEREAL STARCH METABOLISM: STR BASIS OF THE NON-COVALENT AND COVALENT INHIBITION O BETA-AMYLASE. MOL.BIOSYST. V. 7 718 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1492;
A:1493;
A:1494;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
NOJ GLC A:1490;
Valid;
none;
Ki = 70 uM
326.322 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XG9 1.8 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BARLEY BETA-AMYLASE COMPLEXED WITH 4-O- GLUCOPYRANOSYLMORANOLINE HORDEUM VULGARE GLYCOSIDASE CARBOHYDRATE METABOLISM GLYCOSYL HYDROLASE FAMSTARCH DEGRADATION GERMINATION HYDROLASE
Ref.: CHEMICAL GENETICS AND CEREAL STARCH METABOLISM: STR BASIS OF THE NON-COVALENT AND COVALENT INHIBITION O BETA-AMYLASE. MOL.BIOSYST. V. 7 718 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2XFF - QPS C25 H43 N O18 C[C@@H]1[C....
2 2XGI - EBQ C10 H20 O7 C[C@@H](CC....
3 2XFY - ACX C36 H60 O30 C([C@@H]1[....
4 2XG9 Ki = 70 uM NOJ GLC n/a n/a
5 1B1Y - GLC BGC n/a n/a
70% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - GLC BGC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - GLC GLC GLC BGC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - DOM C12 H22 O10 C1[C@H]([C....
7 1Q6E Kd = 2.4 mM GLC BGC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM MAL C12 H22 O11 C([C@@H]1[....
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM MAL MAL n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - GLC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - QPS C25 H43 N O18 C[C@@H]1[C....
17 2XGI - EBQ C10 H20 O7 C[C@@H](CC....
18 2XFY - ACX C36 H60 O30 C([C@@H]1[....
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - GLC BGC n/a n/a
21 5WQU - MTT C24 H42 O21 C([C@@H]1[....
22 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1BTC - GLC GLC GLC GLC GLC GLC n/a n/a
2 1WDS - GLC BGC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - GLC GLC GLC BGC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - DOM C12 H22 O10 C1[C@H]([C....
7 1Q6E Kd = 2.4 mM GLC BGC n/a n/a
8 1BFN Ki = 1.64 mM GLC GLC GLC GLC GLC GLC GLC n/a n/a
9 1WDQ Kd = 10.45 mM MAL C12 H22 O11 C([C@@H]1[....
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM MAL MAL n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - GLC GLC n/a n/a
14 1Q6F - GLC BGC n/a n/a
15 1Q6G Kd = 8.8 mM GLC GLC n/a n/a
16 2XFF - QPS C25 H43 N O18 C[C@@H]1[C....
17 2XGI - EBQ C10 H20 O7 C[C@@H](CC....
18 2XFY - ACX C36 H60 O30 C([C@@H]1[....
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - GLC BGC n/a n/a
21 5WQU - MTT C24 H42 O21 C([C@@H]1[....
22 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOJ GLC; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ GLC 1 1
2 GLC DMJ 0.62069 1
3 MAN G63 0.548387 0.9375
4 NOJ NAG NAG NAG 0.533333 0.803571
5 NOJ NAG NAG 0.533333 0.818182
6 BGC BGC 0.525424 0.755556
7 BMA IFM 0.52459 0.893617
8 IFM BMA 0.52459 0.893617
9 IFM BGC 0.52459 0.893617
10 MAN MNM 0.516129 0.84
11 NOY BGC 0.516129 0.84
12 GAL NOK 0.507246 0.833333
13 TRE 0.5 0.695652
14 BQZ 0.5 0.666667
15 DMJ MAN 0.492063 1
16 NOJ BGC 0.492063 1
17 5QP 0.483871 0.733333
18 BGC GLC 0.482759 0.695652
19 BMA MAN 0.482759 0.695652
20 2M4 0.482759 0.695652
21 DOM 0.47541 0.702128
22 GLC GLC 0.474576 0.695652
23 GLC BGC 0.474576 0.695652
24 GLA GAL 0.474576 0.695652
25 MAN GLC 0.474576 0.695652
26 M3M 0.474576 0.695652
27 GLA GLA 0.474576 0.695652
28 LB2 0.474576 0.695652
29 NGR 0.474576 0.695652
30 EDG AHR 0.466667 0.875
31 RZM 0.459016 0.833333
32 GLA MBG 0.457627 0.666667
33 LAT GLA 0.457627 0.695652
34 9MR 0.453125 0.851064
35 BGC OXZ 0.453125 0.769231
36 BGC BMA 0.45 0.695652
37 MAL 0.45 0.695652
38 BMA BMA 0.45 0.695652
39 MAB 0.45 0.695652
40 CBI 0.45 0.695652
41 GLC GAL 0.45 0.695652
42 GAL BGC 0.45 0.695652
43 N9S 0.45 0.695652
44 BGC GAL 0.45 0.695652
45 B2G 0.45 0.695652
46 LAT 0.45 0.695652
47 BMA GAL 0.45 0.695652
48 LBT 0.45 0.695652
49 CBK 0.45 0.695652
50 A2G GAL 0.449275 0.788462
51 MAN IFM 0.446154 0.87234
52 GLC IFM 0.446154 0.87234
53 GLC BGC BGC BGC BGC BGC BGC 0.4375 0.695652
54 GLC GLC BGC 0.4375 0.695652
55 BGC BGC BGC BGC BGC BGC 0.4375 0.695652
56 GLC GLC GLC 0.4375 0.695652
57 BGC BGC BGC GLC BGC BGC 0.4375 0.695652
58 GLC GLC GLC GLC 0.4375 0.695652
59 MMA MAN 0.435484 0.666667
60 MAN MMA 0.435484 0.666667
61 MDM 0.435484 0.666667
62 DR5 0.435484 0.666667
63 GAL MBG 0.435484 0.666667
64 M13 0.435484 0.666667
65 GDQ GLC 0.432836 0.877551
66 BMA BMA MAN 0.430769 0.695652
67 MAN MAN BMA 0.430769 0.695652
68 NAG BMA 0.428571 0.788462
69 MAN 7D1 0.428571 0.702128
70 BGC BGC BGC BGC BGC BGC BGC 0.424242 0.695652
71 BGC BGC BGC BGC BGC 0.424242 0.695652
72 FMO 0.424242 0.627451
73 BGC BGC BGC 0.421875 0.695652
74 BGC BGC BGC GLC 0.421875 0.695652
75 GAL GAL GAL 0.421875 0.695652
76 CE5 0.421875 0.695652
77 MAN BMA BMA 0.421875 0.695652
78 GLA GAL GLC 0.421875 0.695652
79 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.421875 0.695652
80 CE6 0.421875 0.695652
81 GLA GAL BGC 0.421875 0.695652
82 BMA MAN BMA 0.421875 0.695652
83 BGC GLC GLC GLC 0.421875 0.695652
84 CEX 0.421875 0.695652
85 GLC BGC BGC 0.421875 0.695652
86 BGC BGC GLC 0.421875 0.695652
87 CEY 0.421875 0.695652
88 CE8 0.421875 0.695652
89 MAN MAN BMA BMA BMA BMA 0.421875 0.695652
90 MAN BMA BMA BMA BMA BMA 0.421875 0.695652
91 B4G 0.421875 0.695652
92 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.421875 0.695652
93 BMA BMA BMA BMA BMA 0.421875 0.695652
94 BMA BMA BMA 0.421875 0.695652
95 BMA BMA BMA BMA BMA BMA 0.421875 0.695652
96 GLC BGC BGC BGC BGC 0.421875 0.695652
97 MLR 0.421875 0.695652
98 GLC BGC GLC 0.421875 0.695652
99 GAL FUC 0.421875 0.659574
100 MT7 0.421875 0.695652
101 BGC BGC BGC BGC 0.421875 0.695652
102 BGC GLC GLC GLC GLC GLC GLC 0.421875 0.695652
103 DXI 0.421875 0.695652
104 U63 0.421875 0.64
105 CTR 0.421875 0.695652
106 BGC GLC GLC 0.421875 0.695652
107 GLC BGC BGC BGC 0.421875 0.695652
108 GLC BGC BGC BGC BGC BGC 0.421875 0.695652
109 BGC GLC GLC GLC GLC 0.421875 0.695652
110 CT3 0.421875 0.695652
111 MAN BMA BMA BMA BMA 0.421875 0.695652
112 GLC GLC GLC GLC GLC 0.421875 0.695652
113 MTT 0.421875 0.695652
114 CTT 0.421875 0.695652
115 GLC GAL GAL 0.421875 0.695652
116 KHO 0.419355 0.666667
117 CGC 0.41791 0.659574
118 ABL 0.41791 0.803922
119 BMA MVL 0.416667 0.639344
120 IDC 0.416667 0.639344
121 MVL BMA 0.416667 0.639344
122 GAL BGC BGC XYS 0.415584 0.702128
123 W9T 0.415385 0.64
124 BMA FRU 0.415385 0.64
125 GLA EGA 0.415385 0.666667
126 FRU GAL 0.415385 0.64
127 MAL EDO 0.409091 0.702128
128 ISX 0.409091 0.829787
129 G2F BGC BGC BGC BGC BGC 0.408451 0.66
130 GLC BDF 0.405797 0.723404
131 BMA MAN MAN MAN 0.405797 0.695652
132 EBG 0.403226 0.666667
133 NDG GAL 0.4 0.603175
134 MAN BMA MAN 0.4 0.695652
135 MAN MAN MAN 0.4 0.695652
136 LG9 GLC 0.4 0.796296
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XG9; Ligand: NOJ GLC; 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: 2xg9.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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