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
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)...
J5B A:1500;
 Valid;
 none;
 submit data
252.262 C10 H20 O7 C[C@H...
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 - BGC GLC AC1 n/a n/a
2 2XGI - J5B C10 H20 O7 C[C@H](CCO....
3 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
4 2XG9 Ki = 70 uM NOJ GLC n/a n/a
5 1B1Y - BGC GLC 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 - BGC GLC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - BGC GLC GLC GLC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - RR7 GLC n/a n/a
7 1Q6E Kd = 2.4 mM GLC GLC 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 GLC GLC n/a n/a
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM GLC GLC GLC GLC n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - BGC 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 - BGC GLC AC1 n/a n/a
17 2XGI - J5B C10 H20 O7 C[C@H](CCO....
18 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - BGC GLC n/a n/a
21 5WQU - GLC GLC GLC GLC n/a n/a
22 1FA2 - RR7 GLC n/a n/a
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 - BGC GLC n/a n/a
3 1Q6D Kd = 0.46 mM GLC GLC n/a n/a
4 1BYC - BGC GLC GLC GLC n/a n/a
5 1V3H - GLC GLC GLC GLC GLC n/a n/a
6 1BYD - RR7 GLC n/a n/a
7 1Q6E Kd = 2.4 mM GLC GLC 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 GLC GLC n/a n/a
10 1BYB - GLC GLC GLC GLC n/a n/a
11 1WDR Kd = 3.05 mM GLC GLC GLC GLC n/a n/a
12 1Q6C Kd = 5.1 mM GLC GLC n/a n/a
13 1V3I - BGC 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 - BGC GLC AC1 n/a n/a
17 2XGI - J5B C10 H20 O7 C[C@H](CCO....
18 2XFY - GLC GLC GLC GLC GLC GLC n/a n/a
19 2XG9 Ki = 70 uM NOJ GLC n/a n/a
20 1B1Y - BGC GLC n/a n/a
21 5WQU - GLC GLC GLC GLC n/a n/a
22 1FA2 - RR7 GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EBQ; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 EBQ 1 1
2 J5B 1 1
3 DEG 0.591837 0.918919
4 HEX GLC 0.557692 0.85
5 BHG 0.557692 0.85
6 JZR 0.557692 0.85
7 KGM 0.54717 0.829268
8 B7G 0.54717 0.829268
9 RGG 0.54 0.885714
10 BNG 0.537037 0.829268
11 BOG 0.537037 0.829268
12 HSJ 0.537037 0.829268
13 FK9 0.526316 0.785714
14 MMA 0.468085 0.861111
15 MBG 0.468085 0.861111
16 GYP 0.468085 0.861111
17 AMG 0.468085 0.861111
18 CQX 0.467742 0.809524
19 MMA MAN 0.464286 0.794872
20 DR4 0.460317 0.785714
21 XNS 0.460317 0.785714
22 AFO 0.454545 0.744186
23 SER MAN 0.448276 0.688889
24 GLC EDO GLC 0.433333 0.842105
25 BGC GLC GLC GLC GLC GLC 0.431034 0.789474
26 BGC GLC GLC GLC GLC 0.431034 0.789474
27 BGC 5VQ GAL GLA 0.428571 0.846154
28 2M8 0.410714 0.810811
29 GLC NBU GAL GLA 0.409091 0.85
30 GLO GLC 0.40678 0.885714
31 GL1 0.403846 0.630435
32 M1P 0.403846 0.630435
33 XGP 0.403846 0.630435
34 G1P 0.403846 0.630435
35 NOJ BGC 0.403226 0.632653
36 Z9N GLC 0.403226 0.756098
37 BMA MAN MAN 0.4 0.789474
Ligand no: 2; Ligand: J5B; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 EBQ 1 1
2 J5B 1 1
3 DEG 0.591837 0.918919
4 HEX GLC 0.557692 0.85
5 BHG 0.557692 0.85
6 JZR 0.557692 0.85
7 KGM 0.54717 0.829268
8 B7G 0.54717 0.829268
9 RGG 0.54 0.885714
10 BNG 0.537037 0.829268
11 BOG 0.537037 0.829268
12 HSJ 0.537037 0.829268
13 FK9 0.526316 0.785714
14 MMA 0.468085 0.861111
15 MBG 0.468085 0.861111
16 GYP 0.468085 0.861111
17 AMG 0.468085 0.861111
18 CQX 0.467742 0.809524
19 MMA MAN 0.464286 0.794872
20 DR4 0.460317 0.785714
21 XNS 0.460317 0.785714
22 AFO 0.454545 0.744186
23 SER MAN 0.448276 0.688889
24 GLC EDO GLC 0.433333 0.842105
25 BGC GLC GLC GLC GLC GLC 0.431034 0.789474
26 BGC GLC GLC GLC GLC 0.431034 0.789474
27 BGC 5VQ GAL GLA 0.428571 0.846154
28 2M8 0.410714 0.810811
29 GLC NBU GAL GLA 0.409091 0.85
30 GLO GLC 0.40678 0.885714
31 GL1 0.403846 0.630435
32 M1P 0.403846 0.630435
33 XGP 0.403846 0.630435
34 G1P 0.403846 0.630435
35 NOJ BGC 0.403226 0.632653
36 Z9N GLC 0.403226 0.756098
37 BMA MAN MAN 0.4 0.789474
Similar Ligands (3D)
Ligand no: 1; Ligand: EBQ; Similar ligands found: 46
No: Ligand Similarity coefficient
1 GFP 0.9220
2 M6P 0.9135
3 G6P 0.9129
4 GP1 0.9101
5 GPM 0.9086
6 3M8 0.8997
7 BG6 0.8992
8 JV4 0.8938
9 JVS 0.8935
10 M6D 0.8927
11 3LJ 0.8916
12 NBV 0.8897
13 GT1 0.8894
14 NHT 0.8884
15 QIF 0.8857
16 GLP 0.8857
17 GLC IFM 0.8841
18 D6G 0.8834
19 XYP GCU 0.8831
20 M3N 0.8827
21 HWH 0.8825
22 AC2 0.8813
23 ASE 0.8809
24 JVA 0.8791
25 1VQ 0.8775
26 FUZ 0.8755
27 NB1 0.8749
28 9F8 0.8736
29 ZIP 0.8734
30 94E 0.8731
31 U5A 0.8729
32 F5C 0.8729
33 NPL 0.8725
34 4R1 0.8721
35 HPT 0.8703
36 ML1 0.8684
37 IBC 0.8673
38 UN4 0.8657
39 67Y 0.8656
40 5WM 0.8656
41 CPW 0.8602
42 4MX 0.8591
43 OUB 0.8554
44 PVK 0.8554
45 PVQ 0.8543
46 M9N 0.8521
Ligand no: 2; Ligand: J5B; Similar ligands found: 26
No: Ligand Similarity coefficient
1 GFP 0.9119
2 GPM 0.9111
3 M6P 0.9088
4 GP1 0.9070
5 NBV 0.9001
6 M6D 0.8990
7 3LJ 0.8955
8 NPL 0.8904
9 GT1 0.8888
10 QIF 0.8869
11 GLP 0.8867
12 3M8 0.8864
13 M3N 0.8836
14 U5A 0.8836
15 JVA 0.8808
16 1VQ 0.8775
17 XYP GCU 0.8755
18 94E 0.8751
19 0HZ 0.8741
20 AGP 0.8729
21 D6G 0.8713
22 M7P 0.8698
23 TA6 0.8697
24 FSA 0.8665
25 NB1 0.8627
26 5WM 0.8608
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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