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 - 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: NOJ GLC; Similar ligands found: 56
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 NAG NOJ NAG NAG 0.533333 0.803571
5 NAG NOJ NAG 0.533333 0.818182
6 IFM BGC 0.52459 0.893617
7 MAN MNM 0.516129 0.84
8 NOY BGC 0.516129 0.84
9 NOK GAL 0.507246 0.833333
10 BQZ 0.5 0.666667
11 NOJ BGC 0.492063 1
12 5QP 0.483871 0.733333
13 RR7 GLC 0.47541 0.702128
14 GAL GLA 0.474576 0.695652
15 MAN BMA BMA 0.469697 0.73913
16 MAN MAN 0.466667 0.733333
17 EDG AHR 0.466667 0.875
18 CJX 0.461538 0.857143
19 RZM 0.459016 0.833333
20 MBG GLA 0.457627 0.666667
21 BGC GLA GAL 0.457627 0.695652
22 9MR 0.453125 0.851064
23 BGC OXZ 0.453125 0.769231
24 GLC IFM 0.446154 0.87234
25 BGC BGC BGC 0.4375 0.695652
26 GLC BGC BGC BGC 0.4375 0.695652
27 BGC BGC BGC BGC BGC BGC BGC 0.4375 0.695652
28 BGC BGC BGC BGC BGC BGC 0.4375 0.695652
29 BGC BGC BGC BGC BGC 0.4375 0.695652
30 MGL GAL 0.435484 0.666667
31 MBG GAL 0.435484 0.666667
32 GDQ GLC 0.432836 0.877551
33 MAN MAN BMA 0.428571 0.73913
34 NAG BMA 0.428571 0.788462
35 AHR FUB 0.428571 0.604167
36 7D1 MAN 0.428571 0.702128
37 FUC GAL 0.421875 0.659574
38 GLC GLC GLC GLC BGC GLC GLC 0.421875 0.695652
39 MAN BMA BMA BMA BMA BMA BMA 0.421875 0.695652
40 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.421875 0.695652
41 ABL 0.41791 0.803922
42 GCU BGC 0.41791 0.680851
43 IDC 0.416667 0.639344
44 MVL BMA 0.416667 0.639344
45 BGC BGC XYS GAL 0.415584 0.702128
46 MAN IPD MAN 0.415385 0.611111
47 FRU BMA 0.415385 0.64
48 CK0 0.410959 0.857143
49 GLC GLC GLC 0.410959 0.73913
50 GLC EDO GLC 0.409091 0.702128
51 ISX 0.409091 0.829787
52 G2F BGC BGC BGC BGC BGC 0.408451 0.66
53 BDF GLC 0.405797 0.723404
54 NDG GAL 0.4 0.603175
55 LG9 GLC 0.4 0.796296
56 BMA MAN MAN 0.4 0.695652
Similar Ligands (3D)
Ligand no: 1; Ligand: NOJ GLC; Similar ligands found: 22
No: Ligand Similarity coefficient
1 GLC GLC 0.9866
2 BGC GLC 0.9825
3 GLC BGC 0.9792
4 BGC BGC 0.9654
5 GLF B8D 0.9569
6 TW7 GLC 0.9442
7 FRU GLC 0.9312
8 GLC 7LQ 0.9218
9 MA1 GLC 0.9203
10 GLC Z9N 0.9135
11 SGC GLC 0.9119
12 XYP GCU 0.9084
13 DGO MAN 0.9075
14 MYG 0.9001
15 DGO Z61 0.8995
16 MAN IFM 0.8993
17 XMM 0.8953
18 MAN GLC 0.8941
19 GLA GLA 0.8838
20 MMA MAN 0.8731
21 MHD GAL 0.8594
22 MA3 MA2 0.8568
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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