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(C1O...
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 11 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 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
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACR; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 QPS 1 1
2 ACR 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 AAO 0.730337 1
7 ARE 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 ACR GLC 0.593407 0.956522
12 ACR GLC GLC GLC GLC 0.593407 0.956522
13 6SA 0.586538 1
14 QV4 0.578947 1
15 TXT 0.571429 0.87234
16 GAC 0.571429 0.87234
17 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.916667
18 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.916667
19 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.916667
20 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.916667
21 BGC GLC DAF GLC GLC GLC DAF 0.495413 0.897959
22 HMC AGL GLC 0.484211 0.93617
23 MLR 0.481013 0.733333
24 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
25 MAN BMA BMA 0.481013 0.733333
26 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
27 CTR 0.481013 0.733333
28 MAN BMA BMA BMA BMA 0.481013 0.733333
29 CE6 0.481013 0.733333
30 GLC GLC GLC GLC GLC 0.481013 0.733333
31 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
32 CE8 0.481013 0.733333
33 CE5 0.481013 0.733333
34 DXI 0.481013 0.733333
35 GLA GAL GLC 0.481013 0.733333
36 BMA BMA BMA 0.481013 0.733333
37 BGC BGC BGC GLC 0.481013 0.733333
38 CTT 0.481013 0.733333
39 BGC GLC GLC GLC 0.481013 0.733333
40 GLC GAL GAL 0.481013 0.733333
41 BMA BMA BMA BMA BMA 0.481013 0.733333
42 MT7 0.481013 0.733333
43 B4G 0.481013 0.733333
44 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
45 GLC BGC BGC BGC BGC 0.481013 0.733333
46 BGC GLC GLC GLC GLC 0.481013 0.733333
47 BMA MAN BMA 0.481013 0.733333
48 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
49 GLC GLC BGC 0.481013 0.733333
50 BGC GLC GLC 0.481013 0.733333
51 CEX 0.481013 0.733333
52 GAL GAL GAL 0.481013 0.733333
53 GLC BGC BGC 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
56 GLC GLC BGC GLC GLC GLC GLC 0.481013 0.733333
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
58 CT3 0.481013 0.733333
59 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
60 GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
61 CEY 0.481013 0.733333
62 MTT 0.481013 0.733333
63 ACR GLC GLC GLC 0.480769 0.956522
64 GLC GLC AGL HMC GLC 0.480769 0.956522
65 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.895833
66 GLC GLC DAF BGC 0.480769 0.956522
67 GLC GLC ACI G6D GLC GLC 0.480769 0.956522
68 NGA GAL BGC 0.461538 0.836735
69 BMA BMA BMA BMA BMA BMA MAN 0.457831 0.717391
70 MAN BMA BMA BMA BMA BMA 0.457831 0.717391
71 AGL GLC HMC AGL GLC BGC 0.449541 0.895833
72 BGC BGC BGC BGC 0.448276 0.733333
73 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
74 GLC AGL GLC HMC 0.447619 0.93617
75 GLC ACI GLD GAL 0.442308 0.956522
76 GLC ACI G6D GLC 0.442308 0.956522
77 GLC GLC GLC G6D ADH GLC 0.435185 0.897959
78 NGA GLA GAL BGC 0.434343 0.836735
79 LBT 0.43038 0.733333
80 BGC GLC 0.43038 0.733333
81 N9S 0.43038 0.733333
82 LAT 0.43038 0.733333
83 BGC GAL 0.43038 0.733333
84 GLC BGC 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 MAB 0.43038 0.733333
87 GLA GAL 0.43038 0.733333
88 BMA BMA 0.43038 0.733333
89 GLC GAL 0.43038 0.733333
90 CBK 0.43038 0.733333
91 BMA GAL 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 MAL MAL 0.43038 0.717391
94 MAL 0.43038 0.733333
95 GLA GLA 0.43038 0.733333
96 B2G 0.43038 0.733333
97 CBI 0.43038 0.733333
98 GAL GLC 0.43038 0.733333
99 ACI GLD GLC GAL 0.43 0.851064
100 DAF BGC GLC 0.43 0.851064
101 DAF GLC GLC 0.43 0.851064
102 BMA BMA GLA BMA BMA 0.423913 0.733333
103 BGC GAL FUC 0.422222 0.755556
104 GLC GAL FUC 0.422222 0.755556
105 FUC GAL GLC 0.422222 0.755556
106 LAT FUC 0.422222 0.755556
107 FUC LAT 0.422222 0.755556
108 GAL NGA GLA BGC GAL 0.415842 0.836735
109 GLC GLC G6D ACI GLC GLC GLC 0.415094 0.851064
110 GLC GLC GLC BGC 0.413043 0.733333
111 GLA GAL GAL 0.402299 0.733333
112 GLA GAL BGC 0.402299 0.733333
113 ACI GLD GLC ACI G6D BGC 0.401869 0.816327
114 ACI G6D GLC ACI G6D BGC 0.401869 0.816327
115 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.401869 0.816327
116 DAF GLC DAF GLC GLC 0.401869 0.816327
117 AC1 GLC AC1 BGC 0.401869 0.816327
118 BGC GLC AC1 GLC GLC GLC AC1 0.401869 0.816327
Ligand no: 2; Ligand: G6D GLC ACI GLD GLC ACI GLD GLC BGC; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 G6D GLC ACI GLD GLC ACI GLD GLC BGC 1 1
2 GLC GLC AGL HMC GLC 0.883721 0.93617
3 GLC GLC DAF BGC 0.883721 0.93617
4 GLC GLC ACI G6D GLC GLC 0.883721 0.93617
5 ACR GLC GLC GLC 0.883721 0.93617
6 GLC ACI GLD GAL 0.837209 0.93617
7 GLC ACI G6D GLC 0.837209 0.93617
8 HSD G6D GLC HSD G6D GLC GLC 0.831461 0.978723
9 ACI G6D GLC ACI G6D GLC GLC 0.831461 0.978723
10 HSD G6D GLC HSD G6D GLC BGC 0.831461 0.978723
11 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.831461 0.978723
12 AGL GLC HMC AGL GLC BGC 0.824176 1
13 ACR GLC 0.719101 0.93617
14 ACR GLC GLC GLC GLC 0.719101 0.93617
15 ACG 0.613861 0.93617
16 BGC GLC DAF GLC GLC GLC DAF 0.613208 0.958333
17 ABC 0.560748 0.93617
18 AAO 0.542857 0.895833
19 ARE 0.542857 0.895833
20 ACI GLD GLC GAL 0.540816 0.833333
21 DAF BGC GLC 0.540816 0.833333
22 DAF GLC GLC 0.540816 0.833333
23 GLC GLC G6D ACI GLC GLC GLC 0.519231 0.833333
24 7SA 0.518519 0.9375
25 LAT FUC 0.511111 0.702128
26 FUC GAL GLC 0.511111 0.702128
27 GLC GAL FUC 0.511111 0.702128
28 BGC GAL FUC 0.511111 0.702128
29 FUC LAT 0.511111 0.702128
30 ACI G6D GLC ACI G6D BGC 0.504762 0.875
31 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.504762 0.875
32 AC1 GLC AC1 BGC 0.504762 0.875
33 BGC GLC AC1 GLC GLC GLC AC1 0.504762 0.875
34 DAF GLC DAF GLC GLC 0.504762 0.875
35 ACI GLD GLC ACI G6D BGC 0.504762 0.875
36 DAF BGC 0.489796 0.833333
37 DAF GLC 0.489796 0.833333
38 GLC GLC GLC G6D ADH GLC 0.481818 0.88
39 GLC ACI G6D BGC 0.480769 0.833333
40 GLC G6D ACI GLC 0.480769 0.833333
41 GLC G6D ADH GLC 0.480769 0.833333
42 GLC ACI GLD GLC 0.480769 0.833333
43 ACR 0.480769 0.895833
44 QPS 0.480769 0.895833
45 QV4 0.476636 0.895833
46 GLC AGL GLC HMC 0.46789 0.877551
47 6SA 0.466102 0.895833
48 BGC GLA GAL FUC 0.454545 0.702128
49 GLC GLC GLC GLC GLC 0.453488 0.680851
50 GLC GAL GAL 0.453488 0.680851
51 BGC BGC BGC BGC BGC BGC 0.453488 0.680851
52 MAN MAN BMA BMA BMA BMA 0.453488 0.680851
53 MAN BMA BMA BMA BMA 0.453488 0.680851
54 BGC GLC GLC GLC GLC 0.453488 0.680851
55 BGC GLC GLC GLC 0.453488 0.680851
56 BMA BMA BMA 0.453488 0.680851
57 GLC BGC BGC BGC BGC BGC 0.453488 0.680851
58 DXI 0.453488 0.680851
59 CTT 0.453488 0.680851
60 CE5 0.453488 0.680851
61 CTR 0.453488 0.680851
62 GLA GAL GLC 0.453488 0.680851
63 BGC GLC GLC 0.453488 0.680851
64 CE6 0.453488 0.680851
65 BGC BGC BGC GLC 0.453488 0.680851
66 MLR 0.453488 0.680851
67 MT7 0.453488 0.680851
68 MAN BMA BMA 0.453488 0.680851
69 MTT 0.453488 0.680851
70 GLC GLC BGC 0.453488 0.680851
71 GLC BGC BGC BGC BGC 0.453488 0.680851
72 CEY 0.453488 0.680851
73 GLC BGC GLC 0.453488 0.680851
74 GLC GLC GLC GLC GLC GLC GLC GLC 0.453488 0.680851
75 CT3 0.453488 0.680851
76 GLC BGC BGC 0.453488 0.680851
77 CEX 0.453488 0.680851
78 BMA MAN BMA 0.453488 0.680851
79 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.453488 0.680851
80 BMA BMA BMA BMA BMA 0.453488 0.680851
81 GLC GLC GLC GLC GLC GLC GLC 0.453488 0.680851
82 GAL GAL GAL 0.453488 0.680851
83 B4G 0.453488 0.680851
84 GLC GLC BGC GLC GLC GLC GLC 0.453488 0.680851
85 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.453488 0.680851
86 BMA BMA BMA BMA BMA BMA 0.453488 0.680851
87 CE8 0.453488 0.680851
88 BGC GLC GLC GLC GLC GLC GLC 0.453488 0.680851
89 BMA BMA BMA BMA BMA BMA MAN 0.433333 0.666667
90 MAN BMA BMA BMA BMA BMA 0.433333 0.666667
91 3SA 0.432692 0.895833
92 FUC GAL NAG GAL BGC 0.428571 0.769231
93 NGA GAL BGC 0.424242 0.75
94 ABD 0.415094 0.764706
95 NAG FUC 0.414894 0.764706
96 A2G GAL BGC FUC 0.414414 0.769231
97 GLC GAL NAG GAL FUC FUC 0.413793 0.788462
98 BGC GAL NAG GAL FUC FUC 0.413793 0.788462
99 GAC 0.411215 0.78
100 TXT 0.411215 0.78
101 FUC BGC GAL 0.410526 0.702128
102 BGC BGC BGC BGC 0.410526 0.680851
103 BGC BGC BGC BGC BGC BGC BGC BGC 0.410526 0.680851
104 GLC GLC GLC BGC 0.408163 0.680851
105 GLC GAL 0.406977 0.680851
106 MAB 0.406977 0.680851
107 MAL 0.406977 0.680851
108 BMA BMA 0.406977 0.680851
109 GLA GAL 0.406977 0.680851
110 LBT 0.406977 0.680851
111 CBK 0.406977 0.680851
112 GAL GLC 0.406977 0.680851
113 GAL BGC 0.406977 0.680851
114 BGC GAL 0.406977 0.680851
115 CBI 0.406977 0.680851
116 GLC BGC 0.406977 0.680851
117 B2G 0.406977 0.680851
118 MAL MAL 0.406977 0.666667
119 BGC GLC 0.406977 0.680851
120 BGC BMA 0.406977 0.680851
121 LAT 0.406977 0.680851
122 GLA GLA 0.406977 0.680851
123 BMA GAL 0.406977 0.680851
124 N9S 0.406977 0.680851
125 HMC AGL GLC 0.40566 0.877551
126 BMA BMA GLA BMA BMA 0.40404 0.680851
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: 39
This union binding pocket(no: 1) in the query (biounit: 3bc9.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2DVZ GLU 0.03482 0.40287 1.91083
2 1GJW MAL 0.02348 0.41172 2.17028
3 5CGM MAL 0.01014 0.42636 2.67112
4 2EB5 OXL 0.04706 0.40455 2.99625
5 4J51 N75 0.04019 0.4064 3.06748
6 2FHF GLC GLC GLC GLC 0.0004098 0.45209 3.17195
7 2GDV BGC 0.00008102 0.51329 4.36508
8 4NAE 1GP 0.04778 0.4011 4.44444
9 3EDF ACX 0.00001759 0.5327 4.67446
10 3EDF CE6 0.00002532 0.52037 4.67446
11 4C2C ALA ALA ALA 0.04206 0.40287 4.70852
12 1UAS GLA 0.03455 0.40674 6.62983
13 3K8L CEY 0.00002515 0.51066 6.6778
14 3K8L MT7 0.00003484 0.48366 6.6778
15 4HPH SUC 0.00001608 0.55886 6.79785
16 3G2Y GF4 0.007271 0.45651 6.84411
17 2PWG CTS 0.00007501 0.50954 7.73381
18 1ESW ACR 0.00693 0.43462 7.8
19 4TVD BGC 0.0000001246 0.71622 8.34725
20 5JBE GLC GLC GLC GLC GLC 0.000000696 0.51801 8.34725
21 3GBE NOJ 0.00004967 0.56866 11.4695
22 3MBC NAP 0.01885 0.4277 11.5192
23 4M56 GLO 0.01255 0.43783 13.0125
24 3UER BTU 0.00002236 0.5587 13.0217
25 3CZG GLC 0.005569 0.45345 13.3556
26 3AXI GLC 0.00005553 0.52094 14.2615
27 3WY2 BGC 0.00001161 0.54657 14.4981
28 5BRP PNG 0.01327 0.43487 15.493
29 1VB9 GLC GLC GLC GLC GLC GLC 0.0001432 0.49671 18.9744
30 1J0I GLC GLC GLC 0.00008252 0.53702 20.9184
31 1UKQ GLC ACI G6D GLC 0.00002786 0.44035 22.7045
32 3BMW GLC GLC G6D ACI GLC GLC GLC 0.000001158 0.57923 23.0384
33 2CXG GLC G6D ACI GLC 0.00002491 0.46899 23.0384
34 2ZID GLC GLC GLC 0.00003512 0.53613 23.7569
35 8CGT TM6 0.00001038 0.53205 24.5409
36 3VM7 GLC 0.000002055 0.65221 26.0163
37 1LWJ ACG 0.0000004054 0.60603 28.5714
38 1QHO ABD 0.000002749 0.53107 31.2187
39 1JDC GLC GLC GLC GLC 0.0000004187 0.59863 36.8298
Pocket No.: 2; Query (leader) PDB : 3BC9; Ligand: ACR; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 3bc9.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5G3U ITW 0.04053 0.41304 3.30969
2 3R4S SIA 0.01822 0.40291 4.06321
3 1VKF CIT 0.01153 0.40522 10.6383
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