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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACR A:901;
Valid;
none;
submit data
645.605 C25 H43 N O18 C[C@@...
CA A:701;
A:702;
A:703;
A:705;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
G6D GLC ACI GLD GLC ACI GLD GLC BGC A:801;
Valid;
none;
submit data
1421.36 n/a O(C1C...
GLC A:1001;
A:1002;
Invalid;
Invalid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
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: ACR; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 ACR 1 1
2 QPS 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 ARE 0.730337 1
7 AAO 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 6SA 0.586538 1
12 QV4 0.578947 1
13 GAC 0.571429 0.87234
14 TXT 0.571429 0.87234
15 ACR GLC 0.569892 0.957447
16 ACR GLC GLC GLC GLC 0.569892 0.957447
17 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.918367
18 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.918367
19 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.918367
20 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.918367
21 HMC AGL GLC 0.484211 0.93617
22 MAN BMA BMA 0.481013 0.733333
23 MAN BMA BMA BMA BMA 0.481013 0.733333
24 BGC GLC GLC 0.481013 0.733333
25 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
26 MLR 0.481013 0.733333
27 BGC BGC BGC 0.481013 0.733333
28 BGC BGC BGC GLC 0.481013 0.733333
29 BGC BGC GLC 0.481013 0.733333
30 GLC BGC BGC BGC BGC 0.481013 0.733333
31 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
32 GLA GAL BGC 0.481013 0.733333
33 CT3 0.481013 0.733333
34 GLA GAL GLC 0.481013 0.733333
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
36 CE6 0.481013 0.733333
37 MAN BMA BMA BMA BMA BMA 0.481013 0.733333
38 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
39 CEY 0.481013 0.733333
40 B4G 0.481013 0.733333
41 BMA MAN BMA 0.481013 0.733333
42 GLC BGC BGC 0.481013 0.733333
43 MT7 0.481013 0.733333
44 BGC BGC BGC BGC BGC 0.481013 0.733333
45 GLC GLC BGC 0.481013 0.733333
46 CTT 0.481013 0.733333
47 BGC GLC GLC GLC 0.481013 0.733333
48 GLC BGC BGC BGC 0.481013 0.733333
49 CEX 0.481013 0.733333
50 GLC GLC GLC GLC GLC 0.481013 0.733333
51 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
52 BGC GLC GLC GLC GLC 0.481013 0.733333
53 CE8 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GAL GAL GAL 0.481013 0.733333
56 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
57 BMA BMA BMA 0.481013 0.733333
58 BGC BGC BGC BGC 0.481013 0.733333
59 CE5 0.481013 0.733333
60 BMA BMA BMA BMA BMA 0.481013 0.733333
61 MTT 0.481013 0.733333
62 CTR 0.481013 0.733333
63 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
64 DXI 0.481013 0.733333
65 GLC GAL GAL 0.481013 0.733333
66 ACR GLC GLC GLC 0.480769 0.957447
67 GLC GLC ACI G6D GLC GLC 0.480769 0.957447
68 GLC GLC DAF BGC 0.480769 0.957447
69 GLC GLC AGL HMC GLC 0.480769 0.957447
70 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.897959
71 BGC GLC DAF GLC GLC GLC DAF 0.477477 0.882353
72 NGA GAL BGC 0.461538 0.836735
73 AGL GLC HMC AGL GLC BGC 0.457944 0.897959
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
75 BMA BMA BMA BMA 0.448276 0.695652
76 GLC ACI GLD GAL 0.442308 0.957447
77 GLC ACI G6D GLC 0.442308 0.957447
78 NGA GLA GAL BGC 0.434343 0.836735
79 MAB 0.43038 0.733333
80 MAL 0.43038 0.733333
81 GLA GLA 0.43038 0.733333
82 CBK 0.43038 0.733333
83 LAT 0.43038 0.733333
84 CBI 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 BMA GAL 0.43038 0.733333
87 N9S 0.43038 0.733333
88 LBT 0.43038 0.733333
89 BGC GAL 0.43038 0.733333
90 GLC GAL 0.43038 0.733333
91 B2G 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 GLA GAL 0.43038 0.733333
94 BMA BMA GLA BMA BMA 0.423913 0.733333
95 FUC GAL GLC 0.422222 0.755556
96 LAT FUC 0.422222 0.755556
97 8B7 0.422222 0.755556
98 GLC GAL FUC 0.422222 0.755556
99 BGC GAL FUC 0.422222 0.755556
100 DAF GLC GLC 0.42 0.836735
101 ACI GLD GLC GAL 0.42 0.836735
102 DAF BGC GLC 0.42 0.836735
103 GAL NGA GLA BGC GAL 0.415842 0.836735
104 GLC GLC GLC BGC 0.413043 0.733333
105 GLA GAL GAL 0.402299 0.733333
106 GLC GLC G6D ACI GLC GLC GLC 0.401869 0.836735
Ligand no: 2; Ligand: G6D GLC ACI GLD GLC ACI GLD GLC BGC; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 G6D GLC ACI GLD GLC ACI GLD GLC BGC 1 1
2 GLC GLC DAF BGC 0.883721 0.938776
3 GLC GLC AGL HMC GLC 0.883721 0.938776
4 ACR GLC GLC GLC 0.883721 0.938776
5 GLC GLC ACI G6D GLC GLC 0.883721 0.938776
6 GLC ACI GLD GAL 0.837209 0.938776
7 GLC ACI G6D GLC 0.837209 0.938776
8 HSD G6D GLC HSD G6D GLC GLC 0.831461 0.979592
9 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.831461 0.979592
10 HSD G6D GLC HSD G6D GLC BGC 0.831461 0.979592
11 ACI G6D GLC ACI G6D GLC GLC 0.831461 0.979592
12 AGL GLC HMC AGL GLC BGC 0.822222 1
13 ACR GLC GLC GLC GLC 0.730337 0.938776
14 ACR GLC 0.730337 0.938776
15 BGC GLC DAF GLC GLC GLC DAF 0.607477 0.941176
16 ACG 0.598039 0.9375
17 ACI GLD GLC GAL 0.546392 0.823529
18 DAF BGC GLC 0.546392 0.823529
19 DAF GLC GLC 0.546392 0.823529
20 ABC 0.53211 0.9375
21 AAO 0.528302 0.897959
22 ARE 0.528302 0.897959
23 GLC GLC G6D ACI GLC GLC GLC 0.519231 0.823529
24 7SA 0.518519 0.938776
25 GLC GAL FUC 0.511111 0.673469
26 8B7 0.511111 0.673469
27 LAT FUC 0.511111 0.673469
28 BGC GAL FUC 0.511111 0.673469
29 FUC GAL GLC 0.511111 0.673469
30 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.504762 0.862745
31 ACI GLD GLC ACI G6D BGC 0.504762 0.862745
32 AC1 GLC AC1 BGC 0.504762 0.862745
33 DAF GLC DAF GLC GLC 0.504762 0.862745
34 BGC GLC AC1 GLC GLC GLC AC1 0.504762 0.862745
35 ACI G6D GLC ACI G6D BGC 0.504762 0.862745
36 DAF GLC 0.494845 0.823529
37 DAF BGC 0.494845 0.823529
38 GLC ACI GLD GLC 0.480769 0.823529
39 ACR 0.480769 0.897959
40 GLC G6D ACI GLC 0.480769 0.823529
41 GLC G6D ADH GLC 0.480769 0.823529
42 GLC ACI G6D BGC 0.480769 0.823529
43 QPS 0.480769 0.897959
44 QV4 0.462963 0.897959
45 BGC GLA GAL FUC 0.454545 0.673469
46 MAN MAN BMA BMA BMA BMA 0.453488 0.653061
47 BGC BGC BGC BGC BGC 0.453488 0.653061
48 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.453488 0.653061
49 CT3 0.453488 0.653061
50 GLC BGC BGC BGC BGC 0.453488 0.653061
51 GLA GAL GLC 0.453488 0.653061
52 GLA GAL BGC 0.453488 0.653061
53 BGC GLC GLC 0.453488 0.653061
54 GLC BGC BGC BGC BGC BGC 0.453488 0.653061
55 BMA BMA BMA BMA BMA BMA 0.453488 0.653061
56 GLC BGC BGC 0.453488 0.653061
57 MT7 0.453488 0.653061
58 B4G 0.453488 0.653061
59 GLC GLC BGC 0.453488 0.653061
60 BMA MAN BMA 0.453488 0.653061
61 CEY 0.453488 0.653061
62 BGC BGC BGC BGC BGC BGC 0.453488 0.653061
63 CE6 0.453488 0.653061
64 CTT 0.453488 0.653061
65 BGC GLC GLC GLC 0.453488 0.653061
66 BGC BGC GLC 0.453488 0.653061
67 CEX 0.453488 0.653061
68 GLC GLC GLC GLC GLC 0.453488 0.653061
69 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.453488 0.653061
70 CTR 0.453488 0.653061
71 DXI 0.453488 0.653061
72 BGC GLC GLC GLC GLC 0.453488 0.653061
73 GLC BGC GLC 0.453488 0.653061
74 GAL GAL GAL 0.453488 0.653061
75 BGC GLC GLC GLC GLC GLC GLC 0.453488 0.653061
76 CE5 0.453488 0.653061
77 BGC BGC BGC BGC 0.453488 0.653061
78 GLC GAL GAL 0.453488 0.653061
79 BMA BMA BMA BMA BMA 0.453488 0.653061
80 MLR 0.453488 0.653061
81 CE8 0.453488 0.653061
82 MAN BMA BMA 0.453488 0.653061
83 MAN BMA BMA BMA BMA BMA 0.453488 0.653061
84 BGC BGC BGC GLC 0.453488 0.653061
85 MTT 0.453488 0.653061
86 BGC BGC BGC 0.453488 0.653061
87 MAN BMA BMA BMA BMA 0.453488 0.653061
88 GLC BGC BGC BGC 0.453488 0.653061
89 BMA BMA BMA 0.453488 0.653061
90 6SA 0.441667 0.897959
91 3SA 0.432692 0.897959
92 BMA BMA BMA BMA 0.425532 0.653061
93 GAL GLC NAG GAL FUC 0.415929 0.773585
94 GLC NAG GAL GAL FUC 0.415929 0.773585
95 FUC GAL NAG GAL BGC 0.415929 0.773585
96 ABD 0.415094 0.769231
97 GAC 0.411215 0.784314
98 TXT 0.411215 0.784314
99 FUC BGC GAL 0.410526 0.673469
100 BGC BGC BGC BGC BGC BGC BGC BGC 0.410526 0.653061
101 NGA GAL BGC 0.41 0.754717
102 BGC GAL 0.406977 0.653061
103 N9S 0.406977 0.653061
104 GLA GLA 0.406977 0.653061
105 GAL BGC 0.406977 0.653061
106 GLA GAL 0.406977 0.653061
107 MAL 0.406977 0.653061
108 BMA GAL 0.406977 0.653061
109 LBT 0.406977 0.653061
110 GLC GAL 0.406977 0.653061
111 CBI 0.406977 0.653061
112 LAT 0.406977 0.653061
113 BGC BMA 0.406977 0.653061
114 CBK 0.406977 0.653061
115 B2G 0.406977 0.653061
116 MAB 0.406977 0.653061
117 HMC AGL GLC 0.40566 0.843137
118 A2G GAL BGC FUC 0.401786 0.773585
119 GLC GAL NAG GAL FUC FUC 0.401709 0.792453
120 BGC GAL NAG GAL FUC FUC 0.401709 0.792453
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: 51
This union binding pocket(no: 1) in the query (biounit: 3bc9.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 2DVZ GLU 1.91083
2 1GJW MAL 2.17028
3 4R5E AO3 2.29885
4 5W3Y ACO 2.55682
5 2EB5 OXL 2.99625
6 4J51 N75 3.06748
7 2FHF GLC GLC GLC GLC 3.17195
8 2GDV BGC 4.36508
9 4NAE 1GP 4.44444
10 3W5N RAM 4.50751
11 3EDF CE6 4.67446
12 3EDF ACX 4.67446
13 4C2C ALA ALA ALA 4.70852
14 1FLJ GSH 5
15 1UAS GLA 6.62983
16 6BS6 GLC GLC GLC GLC GLC GLC GLC 6.6778
17 6BS6 GLC GLC GLC GLC 6.6778
18 4HPH SUC 6.79785
19 3G2Y GF4 6.84411
20 4Z7X 3CX 7.14286
21 2PWG CTS 7.73381
22 1ESW ACR 7.8
23 5JBE GLC GLC GLC GLC GLC 8.34725
24 4TVD BGC 8.34725
25 1JG9 GLC 8.51419
26 3GBE NOJ 11.4695
27 3MBC NAP 11.5192
28 3KLL MAL 11.9346
29 5NC9 8SZ 12.9555
30 3UER TUR 13.0217
31 3UER BTU 13.0217
32 3CZG GLC 13.3556
33 3AXI GLC 14.2615
34 3WY2 BGC 14.4981
35 5WCZ NOJ 14.6758
36 5DO8 BGC 14.955
37 5BRP PNG 15.493
38 5N1P 8GK 15.534
39 5ZCE MTT 16.2162
40 1VB9 GLC GLC GLC GLC GLC GLC 18.9744
41 1J0I GLC GLC GLC 20.9184
42 1UKQ GLC ACI G6D GLC 22.7045
43 2CXG GLC G6D ACI GLC 23.0384
44 3BMW GLC GLC G6D ACI GLC GLC GLC 23.0384
45 2ZID GLC GLC GLC 23.7569
46 6A0J GLC GLC GLC GLC 24.4161
47 8CGT TM6 24.5409
48 3VM7 GLC 26.0163
49 1LWJ ACG 28.5714
50 1QHO ABD 31.2187
51 1JDC GLC GLC GLC GLC 36.8298
Pocket No.: 2; Query (leader) PDB : 3BC9; Ligand: ACR; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 3bc9.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5AHM IMP 1.5
2 2VVM FAD 1.61616
3 2VVL FAD 1.61616
4 3NKS FAD 1.67715
5 1YY5 FAD 1.94932
6 4X3R 686 2.33723
7 5ZBC FAD 3.10421
8 3QJ4 FAD 3.21637
9 5G3U FDA 3.30969
10 5G3U ITW 3.30969
11 2IVD FAD 3.34728
12 1DKU AP2 3.78549
13 3R4S SIA 4.06321
14 4Z87 5GP 4.57143
15 1H74 ADP 4.72973
16 1M7G ADX 5.21327
17 2D0V PQQ 5.55556
18 4Z0G 5GP 5.81114
19 4IXH IMP 7.75623
20 2C6Q IMP 7.97721
21 1VKF CIT 10.6383
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