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 O1C(O...
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 H18 O7 C1[C@H](O1....
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 (21)
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 H18 O7 C1[C@H](O1....
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 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
50% Homology Family (21)
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 H18 O7 C1[C@H](O1....
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 1FA2 - DOM C12 H22 O10 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NOJ GLC; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 NOJ GLC 1 1
2 GLC DMJ 0.62069 1
3 NOJ NAG NAG NAG 0.533333 0.781818
4 NOJ NAG NAG 0.533333 0.796296
5 BMA MAN 0.525424 0.790698
6 NOY BGC 0.508197 0.851064
7 IFM BMA 0.5 0.888889
8 GAL NOK 0.5 0.811321
9 NOK GAL 0.5 0.811321
10 BMA IFM 0.5 0.888889
11 DOM 0.5 0.733333
12 MAN MNM 0.5 0.851064
13 IFM BGC 0.5 0.888889
14 TRE 0.5 0.727273
15 NOJ BGC 0.484375 1
16 DMJ MAN 0.484375 1
17 5QP 0.483871 0.767442
18 MAN MAN 0.482759 0.727273
19 LAT GLA 0.482759 0.727273
20 2M4 0.482759 0.727273
21 BGC BGC 0.482759 0.727273
22 9MR 0.47619 0.847826
23 BGC OXZ 0.47619 0.764706
24 LB2 0.474576 0.727273
25 M3M 0.474576 0.727273
26 MAN GLC 0.474576 0.727273
27 BGC BGC BGC ASO BGC BGC ASO 0.460317 0.727273
28 GLC BGC BGC BGC BGC BGC BGC 0.460317 0.727273
29 BGC BGC BGC 0.460317 0.727273
30 BGC BGC BGC GLC BGC BGC 0.460317 0.727273
31 BGC BGC BGC BGC BGC 0.460317 0.727273
32 GLC BGC BGC BGC 0.460317 0.727273
33 EDG AHR 0.459016 0.869565
34 MDM 0.459016 0.695652
35 GAL MBG 0.459016 0.695652
36 M13 0.459016 0.695652
37 GLA MBG 0.457627 0.695652
38 BGC GAL 0.45 0.727273
39 GLC BGC 0.45 0.727273
40 LAT 0.45 0.727273
41 MAL 0.45 0.727273
42 LBT 0.45 0.727273
43 BGC BMA 0.45 0.727273
44 N9S 0.45 0.727273
45 BMA BMA 0.45 0.727273
46 MAB 0.45 0.727273
47 BGC GLC 0.45 0.727273
48 CBK 0.45 0.727273
49 GAL GLC 0.45 0.727273
50 GLC GAL 0.45 0.727273
51 GAL BGC 0.45 0.727273
52 GLA GAL 0.45 0.727273
53 GLA GLA 0.45 0.727273
54 BMA GAL 0.45 0.727273
55 B2G 0.45 0.727273
56 CBI 0.45 0.727273
57 MAL MAL 0.45 0.711111
58 BGC GLC GLC 0.444444 0.727273
59 GLC GLC GLC GLC GLC 0.444444 0.727273
60 MT7 0.444444 0.727273
61 MAN MAN BMA BMA BMA BMA 0.444444 0.727273
62 BGC GLC GLC GLC GLC 0.444444 0.727273
63 BMA BMA BMA 0.444444 0.727273
64 GLC BGC BGC BGC BGC 0.444444 0.727273
65 GLA GAL GLC 0.444444 0.727273
66 MLR 0.444444 0.727273
67 CTT 0.444444 0.727273
68 GLC BGC BGC BGC BGC BGC 0.444444 0.727273
69 DXI 0.444444 0.727273
70 CEY 0.444444 0.727273
71 CTR 0.444444 0.727273
72 MAN BMA BMA BMA BMA 0.444444 0.727273
73 GLC GLC GLC GLC GLC GLC GLC GLC 0.444444 0.727273
74 GLC GAL GAL 0.444444 0.727273
75 GLC BGC BGC 0.444444 0.727273
76 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.444444 0.727273
77 MAN BMA BMA 0.444444 0.727273
78 GLC GLC BGC 0.444444 0.727273
79 CT3 0.444444 0.727273
80 CE5 0.444444 0.727273
81 GLC GLC BGC GLC GLC GLC GLC 0.444444 0.727273
82 BGC BGC BGC GLC 0.444444 0.727273
83 BGC GLC GLC GLC 0.444444 0.727273
84 GLC BGC GLC 0.444444 0.727273
85 CE8 0.444444 0.727273
86 BMA BMA MAN 0.444444 0.711111
87 CE6 0.444444 0.727273
88 BMA BMA BMA BMA BMA 0.444444 0.727273
89 BGC BGC BGC BGC BGC BGC 0.444444 0.727273
90 BMA BMA BMA BMA BMA BMA 0.444444 0.727273
91 MTT 0.444444 0.727273
92 BMA MAN BMA 0.444444 0.727273
93 BGC GLC GLC GLC GLC GLC GLC 0.444444 0.727273
94 GAL GAL GAL 0.444444 0.727273
95 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.727273
96 GLC GLC GLC GLC GLC GLC GLC 0.444444 0.727273
97 B4G 0.444444 0.727273
98 CEX 0.444444 0.727273
99 BGC BGC GLC 0.439394 0.727273
100 FRU GAL 0.4375 0.666667
101 BMA FRU 0.4375 0.666667
102 G2I 0.43662 0.829787
103 G3I 0.43662 0.829787
104 OXZ BGC BGC 0.43662 0.75
105 MMA MAN 0.435484 0.695652
106 RZM 0.435484 0.829787
107 DR5 0.435484 0.695652
108 MAN MAN BMA 0.430769 0.727273
109 MAN IFM 0.424242 0.866667
110 GLC IFM 0.424242 0.866667
111 FMO 0.424242 0.653061
112 GAL FUC 0.421875 0.688889
113 U63 0.421875 0.666667
114 CGC 0.41791 0.688889
115 MAN BMA BMA BMA BMA BMA 0.41791 0.711111
116 BMA BMA BMA BMA BMA BMA MAN 0.41791 0.711111
117 ABL 0.41791 0.8
118 GLA EGA 0.415385 0.695652
119 GLA GAL BGC 0.411765 0.727273
120 BMA MAN MAN 0.411765 0.727273
121 GLA GAL GAL 0.411765 0.727273
122 MAL EDO 0.409091 0.733333
123 ISX 0.409091 0.826087
124 G2F BGC BGC BGC BGC BGC 0.408451 0.6875
125 BGC BGC BGC BGC BGC BGC BGC BGC 0.408451 0.727273
126 BGC BGC BGC BGC 0.408451 0.727273
127 MAN 7D1 0.40625 0.733333
128 GLC BDF 0.405797 0.755556
129 GAL MGC 0.405797 0.698113
130 GLA GAL BGC 5VQ 0.405797 0.666667
131 MAN MAN MAN GLC 0.402778 0.727273
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XG9; Ligand: NOJ GLC; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 2xg9.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M3U KPL 0.01607 0.42647 1.51515
2 4TX6 38B 0.02021 0.41721 1.6129
3 5X30 HCS 0.01559 0.42885 2.01005
4 1NSZ GLC 0.01045 0.43636 2.01729
5 1F8I GLV 0.03353 0.40679 2.0979
6 1W0O SIA 0.02895 0.42057 2.24299
7 3JYY PPV 0.03284 0.41407 3.13589
8 1IGW PYR 0.03031 0.41371 3.22581
9 2F2U M77 0.03727 0.40339 3.9801
10 5JBE MAL 0.01216 0.44958 4.29907
11 2WHX ADP 0.0402 0.41107 4.29907
12 1OF8 PEP 0.02884 0.41298 4.86486
13 2UVJ ADA ADA ADA 0.008347 0.41823 4.90196
14 4OWK NGA 0.02839 0.41989 5.07246
15 1O68 KIV 0.02142 0.42408 5.09091
16 4NZF ARB 0.04845 0.40092 5.35714
17 5M42 FMN 0.02724 0.40032 5.37634
18 1OBB MAL 0.01504 0.43328 7.29167
19 1P9B HDA 0.037 0.41213 8.59729
20 3MYZ TFX 0.02445 0.41778 13
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