Receptor
PDB id Resolution Class Description Source Keywords
2XGI 1.3 Å EC: 3.2.1.2 CRYSTAL STRUCTURE OF BARLEY BETA-AMYLASE COMPLEXED WITH 3,4- EPOXYBUTYL ALPHA-D-GLUCOPYRANOSIDE 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
EBG A:1500;
Valid;
none;
submit data
250.246 C10 H18 O7 C1[C@...
EBQ A:1501;
Valid;
none;
submit data
250.246 C10 H18 O7 C1[C@...
EDO A:1490;
A:1491;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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: EBG; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 EBG 1 1
2 EBQ 1 1
3 DEG 0.56 0.775
4 JZR 0.528302 0.761905
5 HEX GLC 0.528302 0.761905
6 GLC HEX 0.528302 0.761905
7 BHG 0.528302 0.761905
8 B7G 0.518519 0.785714
9 KGM 0.518519 0.785714
10 HSJ 0.509091 0.785714
11 BOG 0.509091 0.785714
12 BNG 0.509091 0.785714
13 RGG 0.480769 0.833333
14 FK9 0.474576 0.744186
15 SER MAN 0.45614 0.697674
16 TRE 0.446809 0.837838
17 BMA GLA 0.446429 0.837838
18 MAN BMA 0.446429 0.837838
19 MLB 0.446429 0.837838
20 GLA GLC 0.446429 0.837838
21 LAK 0.446429 0.837838
22 BGC GLA 0.446429 0.837838
23 GLA BMA 0.446429 0.837838
24 GAL GAL 0.446429 0.837838
25 GLA BGC 0.446429 0.837838
26 MAN MMA 0.438596 0.794872
27 XNS 0.4375 0.785714
28 MMA 0.4375 0.810811
29 DR4 0.4375 0.785714
30 MBG 0.4375 0.810811
31 AMG 0.4375 0.810811
32 GYP 0.4375 0.810811
33 MAL EDO 0.433333 0.842105
34 MAN MAN MAN 0.431034 0.837838
35 GLC GLC GLC GLC BGC 0.431034 0.837838
36 GLC GLC GLC GLC GLC BGC 0.431034 0.837838
37 GLC GLC GLC 0.431034 0.837838
38 AFO 0.428571 0.704545
39 NOJ BGC 0.419355 0.695652
40 DMJ MAN 0.419355 0.695652
41 IFM MAN 0.412698 0.673913
42 BMA MAN 0.40678 0.864865
43 MAN 7D1 0.40678 0.891892
44 GLA GAL BGC 5VQ 0.40625 0.8
45 GL1 0.403846 0.630435
46 XGP 0.403846 0.630435
47 G1P 0.403846 0.630435
48 M1P 0.403846 0.630435
Ligand no: 2; Ligand: EBQ; Similar ligands found: 48
No: Ligand ECFP6 Tc MDL keys Tc
1 EBG 1 1
2 EBQ 1 1
3 DEG 0.56 0.775
4 JZR 0.528302 0.761905
5 HEX GLC 0.528302 0.761905
6 GLC HEX 0.528302 0.761905
7 BHG 0.528302 0.761905
8 B7G 0.518519 0.785714
9 KGM 0.518519 0.785714
10 HSJ 0.509091 0.785714
11 BOG 0.509091 0.785714
12 BNG 0.509091 0.785714
13 RGG 0.480769 0.833333
14 FK9 0.474576 0.744186
15 SER MAN 0.45614 0.697674
16 TRE 0.446809 0.837838
17 BMA GLA 0.446429 0.837838
18 MAN BMA 0.446429 0.837838
19 MLB 0.446429 0.837838
20 GLA GLC 0.446429 0.837838
21 LAK 0.446429 0.837838
22 BGC GLA 0.446429 0.837838
23 GLA BMA 0.446429 0.837838
24 GAL GAL 0.446429 0.837838
25 GLA BGC 0.446429 0.837838
26 MAN MMA 0.438596 0.794872
27 XNS 0.4375 0.785714
28 MMA 0.4375 0.810811
29 DR4 0.4375 0.785714
30 MBG 0.4375 0.810811
31 AMG 0.4375 0.810811
32 GYP 0.4375 0.810811
33 MAL EDO 0.433333 0.842105
34 MAN MAN MAN 0.431034 0.837838
35 GLC GLC GLC GLC BGC 0.431034 0.837838
36 GLC GLC GLC GLC GLC BGC 0.431034 0.837838
37 GLC GLC GLC 0.431034 0.837838
38 AFO 0.428571 0.704545
39 NOJ BGC 0.419355 0.695652
40 DMJ MAN 0.419355 0.695652
41 IFM MAN 0.412698 0.673913
42 BMA MAN 0.40678 0.864865
43 MAN 7D1 0.40678 0.891892
44 GLA GAL BGC 5VQ 0.40625 0.8
45 GL1 0.403846 0.630435
46 XGP 0.403846 0.630435
47 G1P 0.403846 0.630435
48 M1P 0.403846 0.630435
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
Feedback