Receptor
PDB id Resolution Class Description Source Keywords
1J10 2.1 Å EC: 3.2.1.2 BETA-AMYLASE FROM BACILLUS CEREUS VAR. MYCOIDES IN COMPLEX W BACILLUS CEREUS HYDROLASE BETA-AMYLASE RAW-STARCH BINDING DOMAIN
Ref.: CRYSTAL STRUCTURES OF BETA-AMYLASE FROM BACILLUS CE MYCOIDES IN COMPLEXES WITH SUBSTRATE ANALOGS AND AFFINITY-LABELING REAGENTS J.BIOCHEM.(TOKYO) V. 133 467 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:701;
B:701;
C:701;
D:701;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
XYS GLC GLC I:1;
Valid;
none;
submit data
472.396 n/a O=C1C...
XYP GLC GLC H:1;
L:1;
G:1;
K:1;
J:1;
F:1;
E:1;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1VEM 1.85 Å EC: 3.2.1.2 CRYSTAL STRUCTURE ANALYSIS OF BACILLUS CEREUS BETA-AMYLASE A OPTIMUM PH (6.5) BACILLUS CEREUS BETA-ALPHA-BARRELS OPTIMUM PH HYDROLASE
Ref.: ENGINEERING OF THE PH OPTIMUM OF BACILLUS CEREUS BETA-AMYLASE: CONVERSION OF THE PH OPTIMUM FROM A B TYPE TO A HIGHER-PLANT TYPE BIOCHEMISTRY V. 43 12523 2004
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1VEN - GLC C6 H12 O6 C([C@@H]1[....
2 1J18 - GLC GLC GLC GLC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC GLC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - GLC GLC n/a n/a
7 1J0Z - GLC GLC n/a n/a
8 1J10 - XYS GLC GLC n/a n/a
9 1J0Y - BGC C6 H12 O6 C([C@@H]1[....
10 1VEO - GLC C6 H12 O6 C([C@@H]1[....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VEN - GLC C6 H12 O6 C([C@@H]1[....
2 1J18 - GLC GLC GLC GLC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC GLC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - GLC GLC n/a n/a
7 1J0Z - GLC GLC n/a n/a
8 1J10 - XYS GLC GLC n/a n/a
9 1J0Y - BGC C6 H12 O6 C([C@@H]1[....
10 1VEO - GLC C6 H12 O6 C([C@@H]1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1VEN - GLC C6 H12 O6 C([C@@H]1[....
2 1J18 - GLC GLC GLC GLC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC GLC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - GLC GLC n/a n/a
7 1J0Z - GLC GLC n/a n/a
8 1J10 - XYS GLC GLC n/a n/a
9 1J0Y - BGC C6 H12 O6 C([C@@H]1[....
10 1VEO - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYS GLC GLC; Similar ligands found: 71
No: Ligand ECFP6 Tc MDL keys Tc
1 XYS GLC GLC 1 1
2 BGC GLA GAL 0.6 0.970588
3 GLC GLC GLC GLC BGC GLC GLC 0.553846 0.970588
4 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.553846 0.970588
5 MAN BMA BMA BMA BMA BMA BMA 0.553846 0.970588
6 MAN BMA BMA 0.550725 0.916667
7 G2F BGC BGC BGC BGC BGC 0.527778 0.846154
8 MGL GAL 0.523077 0.916667
9 BGC 5VQ GAL GLA 0.507042 0.868421
10 G2F SHG BGC BGC 0.507042 0.868421
11 BGC XGP 0.5 0.767442
12 BGC OXZ BGC 0.493333 0.673469
13 G3I 0.493333 0.75
14 G2I 0.493333 0.75
15 GLC EDO GLC 0.492754 0.916667
16 RCB 0.4875 0.611111
17 GLC GLC G6D ADH GLC GLC 0.487179 0.702128
18 GLC NBU GAL GLA 0.486486 0.825
19 BGC BGC BGC BGC BGC BGC BGC BGC 0.486486 0.970588
20 FRU BGC BGC BGC 0.48 0.846154
21 MAN MAN 0.462687 0.914286
22 NPJ 0.4625 0.611111
23 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.455696 0.970588
24 BMA BMA BMA BMA GLA 0.455696 0.970588
25 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.453488 0.916667
26 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.453488 0.916667
27 BGC BGC BGC BGC BGC XYS 0.453488 0.916667
28 GPM GLC 0.452055 0.75
29 BMA BMA BMA BMA GLA BMA GLA 0.448276 0.944444
30 BQZ 0.444444 0.882353
31 BGC GLC GLC GLC 0.443038 0.970588
32 GLC GLC GLC GLC GLC 0.443038 0.970588
33 GLO GLC GLC GLC 0.440476 0.971429
34 BGC GAL NGA GAL 0.440476 0.755556
35 ABL 0.438356 0.723404
36 GLC BGC BGC 0.4375 0.971429
37 LMU 0.435897 0.767442
38 UMQ 0.435897 0.767442
39 DMU 0.435897 0.767442
40 LMT 0.435897 0.767442
41 BGC GAL GLA 0.432432 0.970588
42 ISX 0.430556 0.744186
43 SOR GLC GLC 0.43038 0.942857
44 BGC BGC BGC XYS BGC XYS 0.430233 0.916667
45 BGC 4MU BGC BGC BGC 0.426966 0.790698
46 XYP XYP XYP 0.426667 0.914286
47 GAL GLA 0.426471 0.970588
48 BGC BGC BGC XYS 0.423529 0.916667
49 6UZ 0.419753 0.825
50 NAG GAL BGC GAL 0.418605 0.755556
51 GLO GLC GLC 0.416667 0.971429
52 5QP 0.416667 0.861111
53 BGC 4MU BGC 0.41573 0.790698
54 10M 0.414634 0.717391
55 CM5 0.411765 0.868421
56 MGL SGC BGC BGC 0.411765 0.846154
57 MBG GLA 0.411765 0.916667
58 BGC GAL GLA NGA GAL 0.411111 0.755556
59 BMA BMA BMA BMA 0.410256 0.970588
60 BGC FUC GAL 0.410256 0.942857
61 GLC BGC FUC GAL 0.410256 0.942857
62 NAG BMA 0.410256 0.673469
63 BGC GAL NGA 0.409639 0.755556
64 7D1 MAN 0.408451 0.864865
65 RR7 GLC 0.408451 0.916667
66 NAG GAL 0.407895 0.755556
67 TVD GAL 0.407895 0.693878
68 MA4 0.406977 0.868421
69 BGC BGC BGC XYS BGC XYS GAL 0.404255 0.916667
70 GAL NAG GAL 0.4 0.755556
71 BGC BGC XYS GAL 0.4 0.916667
Ligand no: 2; Ligand: XYP GLC GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: XYS GLC GLC; Similar ligands found: 2
No: Ligand Similarity coefficient
1 XYP GLC GLC 0.9245
2 GLC GLC GLC 0.9182
Ligand no: 2; Ligand: XYP GLC GLC; Similar ligands found: 8
No: Ligand Similarity coefficient
1 XYP GLC GLC 1.0000
2 GLC GLC GLC 0.9331
3 BGC GLC GLC 0.9248
4 XYS GLC GLC 0.9245
5 LAG 0.9228
6 GLC DAF 0.9047
7 NPJ 0.8960
8 QPU 0.8931
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1VEM; Ligand: GLC 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: 1vem.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1VEM; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1vem.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1VEM; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1vem.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1VEM; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1vem.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
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