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Receptor
PDB id Resolution Class Description Source Keywords
1UA7 2.21 Å EC: 3.2.1.1 CRYSTAL STRUCTURE ANALYSIS OF ALPHA-AMYLASE FROM BACILLUS SU COMPLEXED WITH ACARBOSE BACILLUS SUBTILIS BETA-ALPHA-BARRELS ACARBOSE GREEK-KEY MOTIF HYDROLASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS ALPHA-AMYLAS COMPLEX WITH ACARBOSE J.BACTERIOL. V. 185 6981 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACI GLD GLC ACI G6D BGC A:501;
Valid;
none;
ic50 = 0.2 uM
954.967 n/a O(C1C...
CA A:601;
A:602;
A:603;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UA7 2.21 Å EC: 3.2.1.1 CRYSTAL STRUCTURE ANALYSIS OF ALPHA-AMYLASE FROM BACILLUS SU COMPLEXED WITH ACARBOSE BACILLUS SUBTILIS BETA-ALPHA-BARRELS ACARBOSE GREEK-KEY MOTIF HYDROLASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SUBTILIS ALPHA-AMYLAS COMPLEX WITH ACARBOSE J.BACTERIOL. V. 185 6981 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1UA7 ic50 = 0.2 uM ACI GLD GLC ACI G6D BGC n/a n/a
2 1BAG - GLC GLC GLC GLC BGC n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1UA7 ic50 = 0.2 uM ACI GLD GLC ACI G6D BGC n/a n/a
2 1BAG - GLC GLC GLC GLC BGC n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1UA7 ic50 = 0.2 uM ACI GLD GLC ACI G6D BGC n/a n/a
2 1BAG - GLC GLC GLC GLC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACI GLD GLC ACI G6D BGC; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI GLD GLC ACI G6D BGC 1 1
2 ACI G6D GLC ACI G6D BGC 1 1
3 AC1 GLC AC1 BGC 1 1
4 BGC GLC AC1 GLC GLC GLC AC1 1 1
5 ACI GLD GLC GLC GLC ACI GLD GLC GAL 1 1
6 DAF GLC DAF GLC GLC 1 1
7 ACI GLD GLC GAL 0.896104 0.957447
8 DAF BGC GLC 0.896104 0.957447
9 DAF GLC GLC 0.896104 0.957447
10 GLC GLC G6D ACI GLC GLC GLC 0.855422 0.957447
11 DAF BGC 0.831169 0.957447
12 DAF GLC 0.831169 0.957447
13 GLC ACI GLD GLC 0.807229 0.957447
14 GLC G6D ACI GLC 0.807229 0.957447
15 GLC G6D ADH GLC 0.807229 0.957447
16 GLC ACI G6D BGC 0.807229 0.957447
17 BGC GLC DAF GLC GLC GLC DAF 0.714286 0.921569
18 ACR GLC 0.530612 0.843137
19 ACR GLC GLC GLC GLC 0.530612 0.843137
20 GAC 0.515464 0.914894
21 TXT 0.515464 0.914894
22 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.504762 0.862745
23 GLC GLC AGL HMC GLC 0.504762 0.843137
24 GLC GLC ACI G6D GLC GLC 0.504762 0.843137
25 ACR GLC GLC GLC 0.504762 0.843137
26 GLC GLC DAF BGC 0.504762 0.843137
27 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.882353
28 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.882353
29 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.882353
30 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.882353
31 AGL GLC HMC AGL GLC BGC 0.481481 0.862745
32 GLC ACI G6D GLC 0.466667 0.843137
33 GLC ACI GLD GAL 0.466667 0.843137
34 BGC GLC GLC 0.457831 0.702128
35 GLC BGC BGC 0.457831 0.702128
36 MAN MAN BMA BMA BMA BMA 0.457831 0.702128
37 MAN BMA BMA BMA BMA BMA 0.457831 0.702128
38 GLC BGC BGC BGC BGC 0.457831 0.702128
39 CT3 0.457831 0.702128
40 GLA GAL BGC 0.457831 0.702128
41 BGC GLC GLC GLC 0.457831 0.702128
42 BGC BGC BGC 0.457831 0.702128
43 BMA BMA BMA BMA BMA BMA 0.457831 0.702128
44 GLC GLC BGC 0.457831 0.702128
45 CEY 0.457831 0.702128
46 BMA MAN BMA 0.457831 0.702128
47 BGC BGC BGC BGC BGC BGC 0.457831 0.702128
48 BGC BGC BGC BGC BGC 0.457831 0.702128
49 CTT 0.457831 0.702128
50 B4G 0.457831 0.702128
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.702128
52 GLA GAL GLC 0.457831 0.702128
53 MT7 0.457831 0.702128
54 BGC BGC GLC 0.457831 0.702128
55 GLC GAL GAL 0.457831 0.702128
56 CEX 0.457831 0.702128
57 GLC GLC GLC GLC GLC 0.457831 0.702128
58 DXI 0.457831 0.702128
59 CE8 0.457831 0.702128
60 GLC BGC GLC 0.457831 0.702128
61 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.702128
62 CE5 0.457831 0.702128
63 BGC GLC GLC GLC GLC 0.457831 0.702128
64 GAL GAL GAL 0.457831 0.702128
65 GLC BGC BGC BGC BGC BGC 0.457831 0.702128
66 BGC GLC GLC GLC GLC GLC GLC 0.457831 0.702128
67 CE6 0.457831 0.702128
68 MTT 0.457831 0.702128
69 BMA BMA BMA 0.457831 0.702128
70 MLR 0.457831 0.702128
71 MAN BMA BMA 0.457831 0.702128
72 BGC BGC BGC BGC 0.457831 0.702128
73 BGC BGC BGC GLC 0.457831 0.702128
74 CTR 0.457831 0.702128
75 MAN BMA BMA BMA BMA 0.457831 0.702128
76 BMA BMA BMA BMA BMA 0.457831 0.702128
77 GLC BGC BGC BGC 0.457831 0.702128
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
79 GLC GAL FUC 0.419355 0.723404
80 FUC GAL GLC 0.419355 0.723404
81 8B7 0.419355 0.723404
82 BGC GAL FUC 0.419355 0.723404
83 LAT FUC 0.419355 0.723404
84 ABD 0.417476 0.82
85 BMA BMA BMA BMA 0.413043 0.666667
86 N9S 0.409639 0.702128
87 LBT 0.409639 0.702128
88 MAL 0.409639 0.702128
89 GAL BGC 0.409639 0.702128
90 GLA GAL 0.409639 0.702128
91 GLC GAL 0.409639 0.702128
92 BGC BMA 0.409639 0.702128
93 GLA GLA 0.409639 0.702128
94 BGC GAL 0.409639 0.702128
95 BMA GAL 0.409639 0.702128
96 CBI 0.409639 0.702128
97 LAT 0.409639 0.702128
98 CBK 0.409639 0.702128
99 MAB 0.409639 0.702128
100 B2G 0.409639 0.702128
101 GLA GAL GAL 0.4 0.702128
102 BGC GLA GAL FUC 0.4 0.723404
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UA7; Ligand: ACI GLD GLC ACI G6D BGC; Similar sites found with APoc: 61
This union binding pocket(no: 1) in the query (biounit: 1ua7.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1E4I NFG 1.65877
2 4S3R 7SA 1.89573
3 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 2.36967
4 2D3N GLC GLC GLC GLC GLC GLC 2.60664
5 2D3N GLC 2.60664
6 2D3N GLC GLC GLC GLC 2.60664
7 4TVD BGC 3.08057
8 3CXO 3LR 3.37349
9 2GGX NPJ 3.75
10 5CGE 51F 3.97112
11 5CGM MAL 4.2654
12 2Z9I GLY ALA THR VAL 4.32099
13 5URY PAM 4.79452
14 1GJW MAL 5.45024
15 2BHW XAT 5.60345
16 6H8S FSZ 5.64784
17 3CZG GLC 5.74534
18 4HPH SUC 5.92417
19 5CK5 GDP 6.01266
20 2GDV BGC 6.3981
21 2PWG CTS 6.3981
22 2QLX RM4 6.48148
23 4HGW KTU KDO 7.30594
24 2FHF GLC GLC GLC GLC 7.34597
25 5T63 ALA ALA ALA ALA 7.35695
26 3AXI GLC 7.58294
27 5GQX GLC GLC GLC 7.58294
28 2WG9 OCA 7.69231
29 3KLL MAL 7.81991
30 4WES HCA 8.29384
31 1ESW ACR 8.53081
32 4U31 MVP 8.76777
33 6BS6 GLC GLC GLC GLC GLC GLC GLC 9.00474
34 6BS6 GLC GLC GLC GLC 9.00474
35 1JG9 GLC 9.00474
36 3UER BTU 9.24171
37 3UER TUR 9.24171
38 5JBE GLC GLC GLC GLC GLC 9.24171
39 5WCZ NOJ 9.71564
40 2QJY UQ2 10.1604
41 3WY2 BGC 13.5071
42 2ZID GLC GLC GLC 13.5071
43 4UYF 73B 13.6364
44 6A0J GLC GLC GLC GLC 13.7441
45 5CQG 55C 13.981
46 1J0I GLC GLC GLC 15.4028
47 3EDF ACX 15.6398
48 3EDF CE6 15.6398
49 1VB9 GLC GLC GLC GLC GLC GLC 15.6398
50 3GBE NOJ 16.1137
51 1UKQ GLC ACI G6D GLC 16.8246
52 5DO8 BGC 17.2986
53 5ZCE MTT 17.2986
54 5BRP PNG 17.5355
55 1QHO ABD 17.7725
56 3VM7 GLC 22.0379
57 2CXG GLC G6D ACI GLC 22.5118
58 3BMW GLC GLC G6D ACI GLC GLC GLC 22.5118
59 1LWJ ACG 26.5403
60 1JDC GLC GLC GLC GLC 36.7299
61 8CGT TM6 40.0474
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