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: 124
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 BMA BMA 0.525424 0.755556
7 BGC BGC 0.525424 0.755556
8 BMA IFM 0.52459 0.893617
9 IFM BMA 0.52459 0.893617
10 IFM BGC 0.52459 0.893617
11 NOY BGC 0.516129 0.84
12 MAN MNM 0.516129 0.84
13 GAL NOK 0.507246 0.833333
14 TRE 0.5 0.695652
15 BQZ 0.5 0.666667
16 DMJ MAN 0.492063 1
17 NOJ BGC 0.492063 1
18 5QP 0.483871 0.733333
19 2M4 0.482759 0.695652
20 DOM 0.47541 0.702128
21 M3M 0.474576 0.695652
22 MAN GLC 0.474576 0.695652
23 LB2 0.474576 0.695652
24 NGR 0.474576 0.695652
25 EDG AHR 0.466667 0.875
26 RZM 0.459016 0.833333
27 GLA MBG 0.457627 0.666667
28 LAT GLA 0.457627 0.695652
29 BGC OXZ 0.453125 0.769231
30 9MR 0.453125 0.851064
31 N9S 0.45 0.695652
32 GLA GAL 0.45 0.695652
33 GLA GLA 0.45 0.695652
34 MAB 0.45 0.695652
35 GAL BGC 0.45 0.695652
36 LBT 0.45 0.695652
37 BGC BMA 0.45 0.695652
38 CBK 0.45 0.695652
39 BGC GAL 0.45 0.695652
40 GLC GAL 0.45 0.695652
41 B2G 0.45 0.695652
42 LAT 0.45 0.695652
43 MAL 0.45 0.695652
44 BMA GAL 0.45 0.695652
45 CBI 0.45 0.695652
46 MAN IFM 0.446154 0.87234
47 GLC IFM 0.446154 0.87234
48 GLC BGC BGC BGC BGC BGC BGC 0.4375 0.695652
49 BGC BGC BGC GLC BGC BGC 0.4375 0.695652
50 GAL MBG 0.435484 0.666667
51 M13 0.435484 0.666667
52 MDM 0.435484 0.666667
53 MMA MAN 0.435484 0.666667
54 DR5 0.435484 0.666667
55 GDQ GLC 0.432836 0.877551
56 BMA BMA MAN 0.430769 0.695652
57 MAN MAN BMA 0.430769 0.695652
58 MAN 7D1 0.428571 0.702128
59 NAG BMA 0.428571 0.788462
60 FMO 0.424242 0.627451
61 B4G 0.421875 0.695652
62 BMA BMA BMA 0.421875 0.695652
63 GLA GAL BGC 0.421875 0.695652
64 BGC GLC GLC GLC 0.421875 0.695652
65 BMA BMA BMA BMA BMA BMA 0.421875 0.695652
66 BGC BGC BGC BGC BGC BGC 0.421875 0.695652
67 MAN BMA BMA BMA BMA BMA 0.421875 0.695652
68 BGC GLC GLC 0.421875 0.695652
69 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.421875 0.695652
70 GLC GLC BGC 0.421875 0.695652
71 CTR 0.421875 0.695652
72 BGC BGC BGC BGC BGC 0.421875 0.695652
73 BMA MAN BMA 0.421875 0.695652
74 CEY 0.421875 0.695652
75 GLC BGC BGC 0.421875 0.695652
76 CE6 0.421875 0.695652
77 CEX 0.421875 0.695652
78 CT3 0.421875 0.695652
79 MT7 0.421875 0.695652
80 GLA GAL GLC 0.421875 0.695652
81 CTT 0.421875 0.695652
82 CE8 0.421875 0.695652
83 CE5 0.421875 0.695652
84 U63 0.421875 0.64
85 BGC BGC BGC GLC 0.421875 0.695652
86 MAN BMA BMA BMA BMA 0.421875 0.695652
87 GLC BGC BGC BGC 0.421875 0.695652
88 BMA BMA BMA BMA BMA 0.421875 0.695652
89 GLC BGC GLC 0.421875 0.695652
90 GLC BGC BGC BGC BGC BGC 0.421875 0.695652
91 DXI 0.421875 0.695652
92 GLC GAL GAL 0.421875 0.695652
93 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.421875 0.695652
94 GAL GAL GAL 0.421875 0.695652
95 BGC BGC BGC BGC 0.421875 0.695652
96 MAN MAN BMA BMA BMA BMA 0.421875 0.695652
97 GLC GLC GLC GLC GLC 0.421875 0.695652
98 GLC BGC BGC BGC BGC 0.421875 0.695652
99 BGC GLC GLC GLC GLC GLC GLC 0.421875 0.695652
100 MTT 0.421875 0.695652
101 BGC BGC GLC 0.421875 0.695652
102 BGC BGC BGC 0.421875 0.695652
103 MAN BMA BMA 0.421875 0.695652
104 MLR 0.421875 0.695652
105 BGC GLC GLC GLC GLC 0.421875 0.695652
106 GAL FUC 0.421875 0.659574
107 KHO 0.419355 0.666667
108 ABL 0.41791 0.803922
109 CGC 0.41791 0.659574
110 IDC 0.416667 0.639344
111 BMA MVL 0.416667 0.639344
112 MVL BMA 0.416667 0.639344
113 GAL BGC BGC XYS 0.415584 0.702128
114 GLA EGA 0.415385 0.666667
115 FRU GAL 0.415385 0.64
116 BMA FRU 0.415385 0.64
117 MAL EDO 0.409091 0.702128
118 ISX 0.409091 0.829787
119 G2F BGC BGC BGC BGC BGC 0.408451 0.66
120 GLC BDF 0.405797 0.723404
121 BMA MAN MAN MAN 0.405797 0.695652
122 EBG 0.403226 0.666667
123 MAN BMA MAN 0.4 0.695652
124 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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