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 WITH GGX BACILLUS CEREUS HYDROLASE BETA-AMYLASE RAW-STARCH BINDING DOMAIN
Ref.: CRYSTAL STRUCTURES OF BETA-AMYLASE FROM BACILLUS CEREUS VAR. 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...
GLC GLC XYP A:603;
A:607;
B:603;
B:607;
C:607;
D:603;
D:607;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
submit data
474.412 n/a O(C1C...
GLC GLC XYS C:603;
Valid;
none;
submit data
472.396 n/a O=C1C...
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 AT THE 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 BACTERIAL 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 BGC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC BGC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - MAL C12 H22 O11 C([C@@H]1[....
7 1J0Z - GLC BGC n/a n/a
8 1J10 - GLC GLC XYP 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 BGC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC BGC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - MAL C12 H22 O11 C([C@@H]1[....
7 1J0Z - GLC BGC n/a n/a
8 1J10 - GLC GLC XYP 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 BGC n/a n/a
3 1ITC - GLC GLC n/a n/a
4 1VEP - GLC BGC n/a n/a
5 1VEM - GLC GLC n/a n/a
6 1B9Z - MAL C12 H22 O11 C([C@@H]1[....
7 1J0Z - GLC BGC n/a n/a
8 1J10 - GLC GLC XYP 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
Ligand no: 1; Ligand: GLC GLC XYP; Similar ligands found: 206
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC XYP 1 1
2 MLR 0.622951 1
3 MAN BMA BMA 0.622951 1
4 GLC BGC BGC BGC BGC 0.622951 1
5 GLC BGC BGC BGC BGC BGC 0.622951 1
6 GLC GAL GAL 0.622951 1
7 BGC BGC GLC 0.622951 1
8 BMA BMA BMA BMA BMA BMA 0.622951 1
9 MAN MAN BMA BMA BMA BMA 0.622951 1
10 CEX 0.622951 1
11 CTT 0.622951 1
12 GLC GLC GLC GLC GLC 0.622951 1
13 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.622951 1
14 MAN BMA BMA BMA BMA 0.622951 1
15 BGC BGC BGC 0.622951 1
16 BGC BGC BGC BGC 0.622951 1
17 GLC BGC GLC 0.622951 1
18 BGC BGC BGC GLC 0.622951 1
19 GAL GAL GAL 0.622951 1
20 CE8 0.622951 1
21 GLC BGC BGC BGC 0.622951 1
22 DXI 0.622951 1
23 BGC GLC GLC GLC GLC 0.622951 1
24 BMA BMA BMA BMA BMA 0.622951 1
25 CEY 0.622951 1
26 CE5 0.622951 1
27 GLC GLC BGC 0.622951 1
28 GLA GAL GLC 0.622951 1
29 BGC GLC GLC GLC 0.622951 1
30 CTR 0.622951 1
31 BMA BMA BMA 0.622951 1
32 CE6 0.622951 1
33 GLA GAL BGC 0.622951 1
34 GLC BGC BGC 0.622951 1
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.622951 1
36 CT3 0.622951 1
37 B4G 0.622951 1
38 BMA MAN BMA 0.622951 1
39 BGC GLC GLC GLC GLC GLC GLC 0.622951 1
40 MTT 0.622951 1
41 BGC GLC GLC 0.622951 1
42 MAN BMA BMA BMA BMA BMA 0.622951 1
43 BGC BGC BGC BGC BGC 0.622951 1
44 BGC BGC BGC BGC BGC BGC 0.622951 1
45 MT7 0.622951 1
46 LAT GLA 0.62069 1
47 GLC GLC XYS 0.6 0.970588
48 XYS XYP AHR 0.585714 0.916667
49 XYP XYP AHR 0.585714 0.916667
50 AHR XYP XYP 0.585714 0.916667
51 AHR XYS XYS 0.585714 0.916667
52 G2F BGC BGC BGC BGC BGC 0.565217 0.868421
53 MMA MAN 0.564516 0.942857
54 DR5 0.564516 0.942857
55 AHR XYP XYP XYP 0.56 0.916667
56 CBI 0.557377 1
57 BGC BMA 0.557377 1
58 LBT 0.557377 1
59 LAT 0.557377 1
60 BGC GAL 0.557377 1
61 B2G 0.557377 1
62 CBK 0.557377 1
63 MAB 0.557377 1
64 BMA GAL 0.557377 1
65 MAL 0.557377 1
66 GLC GAL 0.557377 1
67 N9S 0.557377 1
68 GAL BGC 0.557377 1
69 GLA GAL 0.557377 1
70 GLA GLA 0.557377 1
71 XYS XYP AHR XYP 0.552632 0.916667
72 XYP XYP XYP AHR 0.552632 0.916667
73 XYP AHR XYP XYP 0.552632 0.916667
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.542857 1
75 GLA EGA 0.538462 0.942857
76 GLA GAL BGC 5VQ 0.521739 0.891892
77 MAL EDO 0.507463 0.942857
78 OXZ BGC BGC 0.506849 0.6875
79 G2I 0.506849 0.767442
80 G3I 0.506849 0.767442
81 BMA BMA GLA BMA BMA 0.506667 1
82 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.5 0.942857
83 BGC BGC BGC XYS BGC BGC 0.5 0.942857
84 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.5 0.942857
85 GLA GAL GLC NBU 0.5 0.846154
86 GLC GLC GLC BGC 0.493333 1
87 BGC BGC BGC FRU 0.493151 0.868421
88 LAG 0.486842 0.6
89 GLA GAL GAL 0.485714 1
90 BGC BGC 0.484848 0.914286
91 BMA BMA 0.484848 0.914286
92 GAL BGC NAG GAL 0.481481 0.733333
93 NLC 0.478873 0.733333
94 GAL NDG 0.478873 0.733333
95 NDG GAL 0.478873 0.733333
96 BGC BGC XYS BGC 0.469136 0.942857
97 AHR XYS XYP XYP XYP 0.468354 0.916667
98 GLO GLC GLC GLC 0.467532 0.970588
99 SOR GLC GLC GLC 0.467532 0.970588
100 BGC BGC BGC XYS GAL 0.464286 0.942857
101 NGR 0.461538 1
102 LB2 0.461538 1
103 MAN GLC 0.461538 1
104 M3M 0.461538 1
105 BMA BMA BMA BMA 0.459459 0.941176
106 BQZ 0.459016 0.909091
107 U63 0.455882 0.891892
108 GAL FUC 0.455882 0.941176
109 NGA GAL BGC 0.455696 0.733333
110 GAL NGA GLA BGC GAL 0.453488 0.733333
111 MVP 0.450704 0.733333
112 6UZ 0.448718 0.846154
113 DMU 0.447368 0.785714
114 LMU 0.447368 0.785714
115 UMQ 0.447368 0.785714
116 LMT 0.447368 0.785714
117 2M4 0.446154 1
118 GLA MBG 0.446154 0.942857
119 GAL BGC BGC XYS 0.444444 0.942857
120 RCB 0.444444 0.622642
121 ISX 0.442857 0.761905
122 ABD 0.44186 0.75
123 SOR GLC GLC 0.441558 0.970588
124 MAN 7D1 0.441176 0.888889
125 NAG BMA 0.44 0.653061
126 MGL SGC BGC BGC 0.439024 0.868421
127 BGC BGC SGC MGL 0.439024 0.868421
128 MGL SGC GLC GLC 0.439024 0.868421
129 KHO 0.432836 0.888889
130 GAL NAG MAN 0.432099 0.733333
131 TRE 0.431034 1
132 LAT NAG GAL 0.430233 0.733333
133 GLC GAL NAG GAL 0.430233 0.733333
134 GAL NAG GAL 0.428571 0.702128
135 GLC BGC BGC BGC BGC BGC BGC 0.428571 1
136 BGC BGC BGC GLC BGC BGC 0.428571 1
137 BGC BGC BGC XYS BGC XYS GAL 0.428571 0.942857
138 GAL BGC BGC BGC XYS BGC XYS 0.428571 0.942857
139 GLO GLC GLC 0.426829 0.942857
140 RZM 0.426471 0.688889
141 NGA GLA GAL BGC 0.425287 0.733333
142 GLA GAL NAG 0.425 0.733333
143 GTM BGC BGC 0.425 0.868421
144 MAN BMA NAG 0.425 0.733333
145 10M 0.425 0.733333
146 NAG NDG BMA 0.423529 0.634615
147 NAG NAG BMA 0.423529 0.634615
148 CM5 0.421687 0.891892
149 FUC BGC GAL 0.421053 0.970588
150 DOM 0.42029 0.942857
151 NPJ 0.419753 0.622642
152 GLC GLC G6D ACI GLC GLC GLC 0.419355 0.733333
153 8VZ 0.418919 0.673469
154 BMA MAN MAN MAN 0.418919 1
155 GAL NAG GAL NAG GAL NAG 0.418605 0.673469
156 BGC BGC BGC XYS BGC XYS XYS 0.418605 0.942857
157 GLC BGC BGC XYS BGC XYS XYS 0.418605 0.942857
158 BGC BGC XYS BGC XYS BGC XYS 0.418605 0.942857
159 NAG GAL GAL NAG GAL 0.418605 0.6875
160 NAG GAL GAL NAG 0.418605 0.6875
161 MAN IFM 0.416667 0.727273
162 GLC IFM 0.416667 0.727273
163 MA4 0.416667 0.891892
164 XYT 0.413333 0.767442
165 ABL 0.410959 0.702128
166 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.410526 0.942857
167 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.410526 0.942857
168 GAL BGC BGC BGC XYS XYS 0.410526 0.942857
169 GLC BGC BGC XYS BGC XYS XYS GAL 0.410526 0.942857
170 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.410526 0.942857
171 XYS XYP 0.409091 0.911765
172 XYP XYS 0.409091 0.911765
173 BXP 0.409091 0.911765
174 5QP 0.408451 0.885714
175 IOB XYP BGC 0.406977 0.825
176 BGC GAL NAG GAL 0.406977 0.733333
177 IOB XYS GLC 0.406977 0.825
178 GAL NAG GAL GLC 0.406977 0.733333
179 XYP XYP XYP XYP 0.405797 0.911765
180 XYP XYP XYP 0.405797 0.911765
181 XYP XYP XYP XYP XYP XYP 0.405797 0.911765
182 M13 0.405797 0.942857
183 XYP XYP XYP XYP XYP XYP XYP 0.405797 0.911765
184 XYP XYP XYP XYS 0.405797 0.911765
185 XYP XYS XYP 0.405797 0.911765
186 XYP XYP XYS 0.405797 0.911765
187 GAL MBG 0.405797 0.942857
188 XYS XYS XYS XYS 0.405797 0.911765
189 XYP XYP XYP XYP XYP 0.405797 0.911765
190 MDM 0.405797 0.942857
191 XYS XYS XYS XYS XYS 0.405797 0.911765
192 XYS XYP XYP 0.405797 0.911765
193 MAN G63 0.405405 0.653061
194 BGC GLA GAL FUC 0.404762 0.970588
195 4MU BGC BGC BGC BGC 0.404494 0.767442
196 QV4 0.404255 0.733333
197 BMA BMA MAN 0.402778 1
198 MAN MAN BMA 0.402778 1
199 IFM BGC 0.402778 0.711111
200 VAM 0.402778 0.868421
201 IFM BMA 0.402778 0.711111
202 BMA IFM 0.402778 0.711111
203 GAL NGA 0.4 0.733333
204 GAL A2G 0.4 0.733333
205 A2G GAL 0.4 0.733333
206 GAL NAG GAL BGC 0.4 0.702128
Ligand no: 2; Ligand: GLC GLC XYS; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC XYS 1 1
2 LAT GLA 0.6 0.970588
3 GLC GLC XYP 0.6 0.970588
4 BGC BGC BGC 0.553846 0.970588
5 CE8 0.553846 0.970588
6 BGC GLC GLC GLC GLC 0.553846 0.970588
7 GAL GAL GAL 0.553846 0.970588
8 GLC BGC BGC 0.553846 0.970588
9 GLC BGC GLC 0.553846 0.970588
10 GLC BGC BGC BGC 0.553846 0.970588
11 DXI 0.553846 0.970588
12 MAN BMA BMA BMA BMA 0.553846 0.970588
13 BGC BGC GLC 0.553846 0.970588
14 MAN BMA BMA BMA BMA BMA 0.553846 0.970588
15 BGC BGC BGC BGC 0.553846 0.970588
16 B4G 0.553846 0.970588
17 GLC GLC BGC 0.553846 0.970588
18 CTT 0.553846 0.970588
19 CEY 0.553846 0.970588
20 GLA GAL GLC 0.553846 0.970588
21 BMA BMA BMA BMA BMA BMA 0.553846 0.970588
22 CT3 0.553846 0.970588
23 BGC GLC GLC GLC 0.553846 0.970588
24 BGC BGC BGC BGC BGC BGC 0.553846 0.970588
25 GLC BGC BGC BGC BGC 0.553846 0.970588
26 BMA BMA BMA BMA BMA 0.553846 0.970588
27 MAN BMA BMA 0.553846 0.970588
28 MT7 0.553846 0.970588
29 BGC GLC GLC GLC GLC GLC GLC 0.553846 0.970588
30 BMA MAN BMA 0.553846 0.970588
31 CE6 0.553846 0.970588
32 BMA BMA BMA 0.553846 0.970588
33 CTR 0.553846 0.970588
34 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.553846 0.970588
35 GLA GAL BGC 0.553846 0.970588
36 MTT 0.553846 0.970588
37 BGC BGC BGC BGC BGC 0.553846 0.970588
38 BGC GLC GLC 0.553846 0.970588
39 BGC BGC BGC GLC 0.553846 0.970588
40 MLR 0.553846 0.970588
41 GLC BGC BGC BGC BGC BGC 0.553846 0.970588
42 GLC GAL GAL 0.553846 0.970588
43 CEX 0.553846 0.970588
44 GLC GLC GLC GLC GLC 0.553846 0.970588
45 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.553846 0.970588
46 CE5 0.553846 0.970588
47 MAN MAN BMA BMA BMA BMA 0.553846 0.970588
48 G2F BGC BGC BGC BGC BGC 0.527778 0.846154
49 DR5 0.523077 0.916667
50 MMA MAN 0.523077 0.916667
51 GLA GAL BGC 5VQ 0.507042 0.868421
52 GLA EGA 0.5 0.916667
53 OXZ BGC BGC 0.493333 0.673469
54 G2I 0.493333 0.75
55 G3I 0.493333 0.75
56 MAL EDO 0.492754 0.916667
57 MAL 0.492308 0.970588
58 GLA GLA 0.492308 0.970588
59 BGC BMA 0.492308 0.970588
60 LBT 0.492308 0.970588
61 GLC GAL 0.492308 0.970588
62 BGC GAL 0.492308 0.970588
63 GAL BGC 0.492308 0.970588
64 CBK 0.492308 0.970588
65 MAB 0.492308 0.970588
66 B2G 0.492308 0.970588
67 GLA GAL 0.492308 0.970588
68 BMA GAL 0.492308 0.970588
69 N9S 0.492308 0.970588
70 CBI 0.492308 0.970588
71 LAT 0.492308 0.970588
72 RCB 0.4875 0.611111
73 GLA GAL GLC NBU 0.486486 0.825
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.486486 0.970588
75 BGC BGC BGC FRU 0.48 0.846154
76 NPJ 0.4625 0.611111
77 MVP 0.458333 0.717391
78 GLO GLC GLC GLC 0.455696 0.942857
79 SOR GLC GLC GLC 0.455696 0.942857
80 BMA BMA GLA BMA BMA 0.455696 0.970588
81 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.453488 0.916667
82 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.453488 0.916667
83 BGC BGC BGC XYS BGC BGC 0.453488 0.916667
84 BGC BGC 0.449275 0.888889
85 BMA BMA 0.449275 0.888889
86 BQZ 0.444444 0.882353
87 GLC GLC GLC BGC 0.443038 0.970588
88 ABL 0.438356 0.723404
89 LMU 0.435897 0.767442
90 UMQ 0.435897 0.767442
91 LMT 0.435897 0.767442
92 DMU 0.435897 0.767442
93 GLA GAL GAL 0.432432 0.970588
94 ISX 0.430556 0.744186
95 SOR GLC GLC 0.43038 0.942857
96 4MU BGC BGC BGC BGC 0.426966 0.790698
97 M3M 0.426471 0.970588
98 NGR 0.426471 0.970588
99 MAN GLC 0.426471 0.970588
100 LB2 0.426471 0.970588
101 BGC BGC XYS BGC 0.423529 0.916667
102 U63 0.422535 0.868421
103 BGC BGC BGC XYS GAL 0.420455 0.916667
104 6UZ 0.419753 0.825
105 GAL BGC NAG GAL 0.418605 0.755556
106 5QP 0.416667 0.861111
107 GLO GLC GLC 0.416667 0.971429
108 TRE 0.416667 0.970588
109 4MU BGC BGC 0.41573 0.790698
110 10M 0.414634 0.717391
111 CM5 0.411765 0.868421
112 GLA MBG 0.411765 0.916667
113 BGC BGC SGC MGL 0.411765 0.846154
114 MGL SGC BGC BGC 0.411765 0.846154
115 MGL SGC GLC GLC 0.411765 0.846154
116 2M4 0.411765 0.970588
117 GAL NGA GLA BGC GAL 0.411111 0.755556
118 NAG BMA 0.410256 0.673469
119 FUC BGC GAL 0.410256 0.942857
120 BMA BMA BMA BMA 0.410256 0.970588
121 NGA GAL BGC 0.409639 0.755556
122 MAN 7D1 0.408451 0.864865
123 DOM 0.408451 0.916667
124 GAL NDG 0.407895 0.755556
125 8VZ 0.407895 0.693878
126 NLC 0.407895 0.755556
127 NDG GAL 0.407895 0.755556
128 MA4 0.406977 0.868421
129 BGC BGC BGC XYS BGC XYS GAL 0.404255 0.916667
130 GAL BGC BGC BGC XYS BGC XYS 0.404255 0.916667
131 GAL BGC BGC XYS 0.4 0.916667
132 ABD 0.4 0.733333
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 31 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 16 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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