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
252.262 C10 H20 O7 C[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 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: EBG; Similar ligands found: 60
No: Ligand ECFP6 Tc MDL keys Tc
1 EBG 1 1
2 DEG 0.56 0.775
3 EBQ 0.538462 0.794872
4 BHG 0.528302 0.761905
5 GLC HEX 0.528302 0.761905
6 JZR 0.528302 0.761905
7 B7G 0.518519 0.785714
8 KGM 0.518519 0.785714
9 BOG 0.509091 0.785714
10 HSJ 0.509091 0.785714
11 BNG 0.509091 0.785714
12 RGG 0.480769 0.833333
13 FK9 0.474576 0.744186
14 NOJ BGC 0.45 0.666667
15 DMJ MAN 0.45 0.666667
16 TRE 0.446809 0.837838
17 BMA MAN 0.446429 0.837838
18 BGC GLA 0.446429 0.837838
19 GLC BGC 0.446429 0.837838
20 MAN MAN 0.446429 0.837838
21 GLA GLC 0.446429 0.837838
22 GLC GLC 0.446429 0.837838
23 GLA BMA 0.446429 0.837838
24 BMA GLA 0.446429 0.837838
25 GAL GAL 0.446429 0.837838
26 MLB 0.446429 0.837838
27 GLA BGC 0.446429 0.837838
28 BGC GLC 0.446429 0.837838
29 GAL GLC 0.446429 0.837838
30 MAN BMA 0.446429 0.837838
31 LAK 0.446429 0.837838
32 IFM MAN 0.442623 0.645833
33 MAN MMA 0.438596 0.794872
34 AMG 0.4375 0.810811
35 DR4 0.4375 0.785714
36 XNS 0.4375 0.785714
37 GYP 0.4375 0.810811
38 MMA 0.4375 0.810811
39 MBG 0.4375 0.810811
40 MAL EDO 0.433333 0.842105
41 GLC GLC GLC 0.431034 0.837838
42 BMA MAN MAN 0.431034 0.837838
43 GLC GLC GLC GLC BGC 0.431034 0.837838
44 GLC GLC GLC GLC GLC BGC 0.431034 0.837838
45 MAN MAN MAN 0.431034 0.837838
46 AFO 0.428571 0.704545
47 SER MAN 0.423729 0.652174
48 BGC BGC 0.40678 0.864865
49 MAN 7D1 0.40678 0.891892
50 BMA BMA 0.40678 0.864865
51 GLA GAL BGC 5VQ 0.40625 0.8
52 GL1 0.403846 0.630435
53 XGP 0.403846 0.630435
54 G1P 0.403846 0.630435
55 M1P 0.403846 0.630435
56 MAN IFM 0.403226 0.659574
57 NOJ GLC 0.403226 0.666667
58 GLC IFM 0.403226 0.659574
59 MAN MNM 0.403226 0.607843
60 MAN BMA MAN 0.4 0.837838
Ligand no: 2; Ligand: EBQ; Similar ligands found: 55
No: Ligand ECFP6 Tc MDL keys Tc
1 EBQ 1 1
2 DEG 0.591837 0.918919
3 BHG 0.557692 0.85
4 GLC HEX 0.557692 0.85
5 JZR 0.557692 0.85
6 KGM 0.54717 0.829268
7 B7G 0.54717 0.829268
8 RGG 0.54 0.885714
9 EBG 0.538462 0.794872
10 BOG 0.537037 0.829268
11 HSJ 0.537037 0.829268
12 BNG 0.537037 0.829268
13 FK9 0.526316 0.785714
14 MBG 0.468085 0.861111
15 AMG 0.468085 0.861111
16 MMA 0.468085 0.861111
17 GYP 0.468085 0.861111
18 MAN MMA 0.464286 0.794872
19 DR4 0.460317 0.785714
20 XNS 0.460317 0.785714
21 AFO 0.454545 0.744186
22 SER MAN 0.448276 0.688889
23 TRE 0.446809 0.789474
24 GLA GLC 0.446429 0.789474
25 LAK 0.446429 0.789474
26 BMA GLA 0.446429 0.789474
27 MAN BMA 0.446429 0.789474
28 BGC GLC 0.446429 0.789474
29 GAL GAL 0.446429 0.789474
30 MLB 0.446429 0.789474
31 GAL GLC 0.446429 0.789474
32 GLC GLC 0.446429 0.789474
33 MAN MAN 0.446429 0.789474
34 GLA BMA 0.446429 0.789474
35 GLA BGC 0.446429 0.789474
36 GLC BGC 0.446429 0.789474
37 BGC GLA 0.446429 0.789474
38 BMA MAN 0.446429 0.789474
39 MAL EDO 0.433333 0.842105
40 GLC GLC GLC GLC BGC 0.431034 0.789474
41 GLC GLC GLC 0.431034 0.789474
42 BMA MAN MAN 0.431034 0.789474
43 GLC GLC GLC GLC GLC BGC 0.431034 0.789474
44 MAN MAN MAN 0.431034 0.789474
45 GLA GAL BGC 5VQ 0.428571 0.846154
46 2M8 0.410714 0.810811
47 GLA GAL GLC NBU 0.409091 0.85
48 GLC GLO 0.40678 0.885714
49 G1P 0.403846 0.630435
50 GL1 0.403846 0.630435
51 M1P 0.403846 0.630435
52 XGP 0.403846 0.630435
53 NOJ BGC 0.403226 0.632653
54 DMJ MAN 0.403226 0.632653
55 MAN BMA MAN 0.4 0.789474
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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