Receptor
PDB id Resolution Class Description Source Keywords
3BCD 2.2 Å EC: 3.2.1.1 ALPHA-AMYLASE B IN COMPLEX WITH MALTOTETRAOSE AND ALPHA-CYCL HALOTHERMOTHRIX ORENII ALPHA-AMYLASE MALTOTETRAOSE ALPHA-CYCLODEXTRIN THERMOSTABHALOPHILIC N DOMAIN RAW STARCH BINDING HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE POLYEXTREMOPHILIC ALPHA-AM AMYB FROM HALOTHERMOTHRIX ORENII: DETAILS OF A PROD ENZYME-SUBSTRATE COMPLEX AND AN N DOMAIN WITH A ROL BINDING RAW STARCH J.MOL.BIOL. V. 378 850 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACX A:901;
Valid;
none;
submit data
972.844 C36 H60 O30 C([C@...
CA A:701;
A:702;
A:703;
A:705;
A:706;
A:707;
A:708;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC GLC BGC A:801;
Valid;
none;
submit data
666.579 n/a O(CC1...
GLC GLC GLC GLC A:1001;
Valid;
none;
submit data
648.564 n/a OCC1O...
NA A:704;
Part of Protein;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BC9 1.35 Å EC: 3.2.1.1 ALPHA-AMYLASE B IN COMPLEX WITH ACARBOSE HALOTHERMOTHRIX ORENII ALPHA-AMYLASE ACARBOSE THERMOSTABLE HALOPHILIC N DOMAINSTARCH BINDING HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE POLYEXTREMOPHILIC ALPHA-AM AMYB FROM HALOTHERMOTHRIX ORENII: DETAILS OF A PROD ENZYME-SUBSTRATE COMPLEX AND AN N DOMAIN WITH A ROL BINDING RAW STARCH J.MOL.BIOL. V. 378 850 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3BCD - GLC GLC GLC BGC n/a n/a
2 3BC9 - G6D GLC ACI GLD GLC ACI GLD 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 3BCD - GLC GLC GLC BGC n/a n/a
2 3BC9 - G6D GLC ACI GLD GLC ACI GLD 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 3BCD - GLC GLC GLC BGC n/a n/a
2 3BC9 - G6D GLC ACI GLD GLC ACI GLD GLC BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACX; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 RCD 1 1
2 BCD 1 1
3 GLC GLC GLC GLC GLC GLC 1 1
4 GLC GLC GLC GLC GLC GLC GLC 1 1
5 GLC GLC GLC GLC GLC GLC GLC GLC 1 1
6 ACX 1 1
7 4CQ 0.529412 0.911765
8 GLC GLC GLC GLC 0.510638 0.939394
Ligand no: 2; Ligand: GLC GLC GLC BGC; Similar ligands found: 227
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC BGC 1 1
2 BMA BMA GLA BMA BMA 0.825397 1
3 CT3 0.741379 1
4 BGC GLC GLC GLC 0.741379 1
5 BGC BGC BGC BGC BGC BGC 0.741379 1
6 MAN BMA BMA BMA BMA BMA 0.741379 1
7 CE5 0.741379 1
8 BGC BGC BGC 0.741379 1
9 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.741379 1
10 CTT 0.741379 1
11 BGC BGC BGC BGC BGC 0.741379 1
12 BGC GLC GLC GLC GLC 0.741379 1
13 GLC GLC GLC GLC GLC 0.741379 1
14 CEX 0.741379 1
15 CEY 0.741379 1
16 BGC BGC BGC GLC 0.741379 1
17 BGC BGC GLC 0.741379 1
18 GLC BGC BGC BGC 0.741379 1
19 BMA BMA BMA BMA BMA BMA 0.741379 1
20 GLC GLC BGC 0.741379 1
21 BGC BGC BGC BGC 0.741379 1
22 GLC BGC BGC 0.741379 1
23 GLC BGC BGC BGC BGC BGC 0.741379 1
24 B4G 0.741379 1
25 GLC GAL GAL 0.741379 1
26 CE8 0.741379 1
27 GAL GAL GAL 0.741379 1
28 BGC GLC GLC 0.741379 1
29 MT7 0.741379 1
30 BMA MAN BMA 0.741379 1
31 GLC BGC BGC BGC BGC 0.741379 1
32 BMA BMA BMA 0.741379 1
33 CTR 0.741379 1
34 CE6 0.741379 1
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.741379 1
36 GLA GAL BGC 0.741379 1
37 MAN MAN BMA BMA BMA BMA 0.741379 1
38 MAN BMA BMA 0.741379 1
39 MTT 0.741379 1
40 DXI 0.741379 1
41 GLA GAL GLC 0.741379 1
42 MAN BMA BMA BMA BMA 0.741379 1
43 BMA BMA BMA BMA BMA 0.741379 1
44 GLC BGC GLC 0.741379 1
45 MLR 0.741379 1
46 BGC GLC GLC GLC GLC GLC GLC 0.741379 1
47 BGC BGC XYS BGC 0.704225 0.942857
48 N9S 0.672414 1
49 GLC GAL 0.672414 1
50 BGC BMA 0.672414 1
51 BGC GAL 0.672414 1
52 BMA GAL 0.672414 1
53 LBT 0.672414 1
54 CBK 0.672414 1
55 B2G 0.672414 1
56 CBI 0.672414 1
57 GLA GLA 0.672414 1
58 LAT 0.672414 1
59 MAB 0.672414 1
60 MAL 0.672414 1
61 GLA GAL 0.672414 1
62 GAL BGC 0.672414 1
63 BGC BGC BGC BGC BGC BGC BGC BGC 0.641791 1
64 GLC GLC GLC 0.639344 1
65 BMA MAN MAN 0.639344 1
66 GLC GLC GLC GLC BGC 0.639344 1
67 MAN MAN MAN 0.639344 1
68 GLC GLC GLC GLC GLC BGC 0.639344 1
69 GLA GLC 0.633333 1
70 BGC GLC 0.633333 1
71 MAN BMA 0.633333 1
72 BMA MAN 0.633333 1
73 GLC GLC 0.633333 1
74 MLB 0.633333 1
75 GLA BGC 0.633333 1
76 GLA BMA 0.633333 1
77 GAL GAL 0.633333 1
78 MAN MAN 0.633333 1
79 LAK 0.633333 1
80 BMA GLA 0.633333 1
81 GAL GLC 0.633333 1
82 GLC BGC 0.633333 1
83 BGC GLA 0.633333 1
84 BGC BGC XYS BGC XYS BGC XYS 0.631579 0.942857
85 GLC BGC BGC XYS BGC XYS XYS 0.631579 0.942857
86 BGC BGC BGC XYS BGC XYS XYS 0.631579 0.942857
87 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.623377 0.942857
88 BGC BGC BGC XYS BGC BGC 0.623377 0.942857
89 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.623377 0.942857
90 MAN BMA MAN 0.61194 1
91 XYT 0.61194 0.767442
92 MAN MAN BMA MAN 0.591549 1
93 MAN MAN MAN MAN 0.591549 1
94 GLA GAL GAL 0.58209 1
95 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.581395 0.942857
96 GLC BGC BGC XYS BGC XYS XYS GAL 0.581395 0.942857
97 GAL BGC BGC BGC XYS XYS 0.581395 0.942857
98 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.581395 0.942857
99 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.581395 0.942857
100 LAT GLA 0.57377 1
101 BGC BGC BGC XYS GAL 0.5625 0.942857
102 MAN BMA MAN MAN MAN 0.561644 1
103 M5S 0.561644 1
104 BMA BMA BMA BMA 0.549296 0.941176
105 FUB AHR AHR 0.548387 0.857143
106 AHR AHR AHR AHR AHR AHR 0.548387 0.857143
107 GLA EGA 0.545455 0.942857
108 GAL BGC NAG GAL 0.544304 0.733333
109 NGA GAL BGC 0.539474 0.733333
110 ABD 0.536585 0.75
111 GAL BGC BGC BGC XYS BGC XYS 0.534884 0.942857
112 BGC BGC BGC XYS BGC XYS GAL 0.534884 0.942857
113 GLA GAL BGC 5VQ 0.528571 0.891892
114 FUB AHR 0.52459 0.857143
115 AHR AHR 0.52459 0.857143
116 MAN MAN MAN MAN MAN MAN MAN 0.52439 1
117 MAN MMA 0.523077 0.942857
118 MAL EDO 0.514706 0.942857
119 GAL NGA GLA BGC GAL 0.511905 0.733333
120 GLA GAL GLC NBU 0.506849 0.846154
121 MAN MMA MAN 0.506849 0.942857
122 GAL BGC BGC XYS 0.506329 0.942857
123 DR5 0.5 0.942857
124 MAN MAN MAN BMA MAN 0.5 1
125 MMA MAN 0.5 0.942857
126 GLC GLC XYP 0.493333 1
127 6SA 0.49 0.733333
128 NAG NAG BMA MAN MAN 0.48913 0.6875
129 G2F BGC BGC BGC BGC BGC 0.486486 0.868421
130 NGA GLA GAL BGC 0.482353 0.733333
131 GLC GAL FUC 0.473684 0.970588
132 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.473684 0.733333
133 BGC GAL FUC 0.473684 0.970588
134 8B7 0.473684 0.970588
135 FUC GAL GLC 0.473684 0.970588
136 LAT FUC 0.473684 0.970588
137 GLC GLC G6D ACI GLC GLC GLC 0.472527 0.733333
138 GLC GAL NAG GAL 0.470588 0.733333
139 LAT NAG GAL 0.470588 0.733333
140 BGC BGC XYS BGC XYS GAL 0.466667 0.916667
141 BGC GAL NAG GAL 0.464286 0.733333
142 GAL NAG GAL GLC 0.464286 0.733333
143 U63 0.463768 0.891892
144 BGC GLA GAL FUC 0.463415 0.970588
145 BMA MAN MAN MAN MAN 0.4625 1
146 BGC BGC BGC FRU 0.460526 0.868421
147 DEL 0.457143 0.970588
148 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.456522 0.6875
149 1GN ACY GAL ACY 1GN BGC GAL BGC 0.456522 0.6875
150 G3I 0.454545 0.767442
151 DMU 0.454545 0.785714
152 G2I 0.454545 0.767442
153 UMQ 0.454545 0.785714
154 LMU 0.454545 0.785714
155 LMT 0.454545 0.785714
156 OXZ BGC BGC 0.454545 0.6875
157 IAB 0.453608 0.733333
158 GLC GLC ACI G6D GLC GLC 0.452632 0.702128
159 ARE 0.452632 0.733333
160 GLC GLC DAF BGC 0.452632 0.702128
161 GLC GLC AGL HMC GLC 0.452632 0.702128
162 ACR GLC GLC GLC 0.452632 0.702128
163 AAO 0.452632 0.733333
164 BMA NGT MAN MAN 0.450549 0.66
165 RAF 0.448718 0.891892
166 M3M 0.447761 1
167 MAN GLC 0.447761 1
168 LB2 0.447761 1
169 NGR 0.447761 1
170 MAN MAN MAN BMA MAN MAN MAN 0.444444 0.942857
171 WZ3 0.444444 0.916667
172 GLC GLC XYS 0.443038 0.970588
173 STW 0.443038 0.891892
174 GAL FUC 0.442857 0.941176
175 NAG BMA MAN MAN MAN MAN 0.44086 0.733333
176 SGA BGC 0.44 0.66
177 MVP 0.438356 0.733333
178 GLO GLC GLC GLC 0.4375 0.970588
179 SOR GLC GLC GLC 0.4375 0.970588
180 LAG 0.4375 0.6
181 6UZ 0.4375 0.846154
182 GLC GLC GLC PO4 SGC GLC 0.43617 0.66
183 NBG BGC BGC XYS BGC XYS XYS 0.434783 0.702128
184 2M4 0.432836 1
185 M5G 0.432692 0.6875
186 ACI GLD GLC GAL 0.431818 0.733333
187 DAF GLC GLC 0.431818 0.733333
188 DAF BGC GLC 0.431818 0.733333
189 GLC G6D ACI GLC 0.428571 0.733333
190 GLC ACI GLD GLC 0.428571 0.733333
191 GAL GAL SO4 0.428571 0.66
192 GLC G6D ADH GLC 0.428571 0.733333
193 GLC ACI G6D BGC 0.428571 0.733333
194 GAC 0.426966 0.767442
195 TXT 0.426966 0.767442
196 NLC 0.426667 0.733333
197 GAL NDG 0.426667 0.733333
198 5GO 0.426667 0.66
199 NDG GAL 0.426667 0.733333
200 QV4 0.425532 0.733333
201 NAG GAL BGC 0.423529 0.733333
202 BQZ 0.421875 0.909091
203 LSE 0.419753 0.6875
204 SUC GLA 0.416667 0.891892
205 BGC BGC BGC GLC BGC BGC 0.416667 1
206 RCB 0.416667 0.622642
207 GLC BGC BGC BGC BGC BGC BGC 0.416667 1
208 ACR 0.413043 0.733333
209 QPS 0.413043 0.733333
210 SOR GLC GLC 0.4125 0.970588
211 CM5 0.411765 0.891892
212 4MU BGC BGC BGC BGC 0.411111 0.767442
213 GLC ACI G6D GLC 0.410526 0.702128
214 GLC ACI GLD GAL 0.410526 0.702128
215 FUC BGC GAL 0.410256 0.970588
216 NGB 0.409639 0.622642
217 BGC BGC 0.408451 0.914286
218 BMA BMA 0.408451 0.914286
219 BMA MAN MAN MAN 0.407895 1
220 MA4 0.406977 0.891892
221 NAG MAN BMA MAN NAG GAL 0.405941 0.6875
222 NAG NAG BMA MAN MAN MAN MAN 0.40367 0.634615
223 NAG MAN MAN 0.402299 0.733333
224 NAG MAN MAN MAN NAG GAL NAG GAL 0.401961 0.673469
225 MAN BMA NAG NAG MAN NAG GAL GAL 0.401961 0.673469
226 P3M 0.4 0.767442
227 4MU BGC BGC 0.4 0.767442
Ligand no: 3; Ligand: GLC GLC GLC GLC; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC GLC GLC 1 1
2 RCD 0.510638 0.939394
3 BCD 0.510638 0.939394
4 GLC GLC GLC GLC GLC GLC 0.510638 0.939394
5 GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
6 GLC GLC GLC GLC GLC GLC GLC GLC 0.510638 0.939394
7 ACX 0.510638 0.939394
8 4PW 0.5 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BC9; Ligand: G6D GLC ACI GLD GLC ACI GLD GLC BGC; 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: 3bc9.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3BC9; Ligand: ACR; 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: 3bc9.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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