-->
Receptor
PDB id Resolution Class Description Source Keywords
6BS6 2.17 Å EC: 3.-.-.- SUSG WITH MIXED LINKAGE AMYLOSACCHARIDE BACTEROIDES THETAIOTAOMICRON (STRAIN A/ DSM 2079 / NCTC 10582 / E50 / VPI-5482) GLYCOSIDE HYDROLASE FAMILY 13 GH13 AMYLASE SUSG HYDROLAS
Ref.: STRUCTURAL BASIS FOR THE FLEXIBLE RECOGNITION OF ALPHA-GLUCAN SUBSTRATES BY BACTEROIDES THETAIOTAOMI SUSG. PROTEIN SCI. V. 27 1093 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:720;
B:715;
B:716;
A:719;
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 GLC GLC GLC GLC GLC GLC A:705;
Valid;
none;
submit data
1297.13 n/a OCC1O...
GOL A:721;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
GLC GLC GLC GLC GLC GLC A:713;
Valid;
none;
submit data
972.846 n/a OCC1O...
GLC GLC GLC GLC A:701;
B:711;
Valid;
Valid;
none;
none;
submit data
648.564 n/a OCC1O...
GLC GLC GLC B:701;
Valid;
none;
submit data
504.438 n/a O(CC1...
ACT A:722;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GLC GLC GLC GLC GLC GLC GLC B:704;
Valid;
none;
submit data
1134.99 n/a OCC1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BS6 2.17 Å EC: 3.-.-.- SUSG WITH MIXED LINKAGE AMYLOSACCHARIDE BACTEROIDES THETAIOTAOMICRON (STRAIN A/ DSM 2079 / NCTC 10582 / E50 / VPI-5482) GLYCOSIDE HYDROLASE FAMILY 13 GH13 AMYLASE SUSG HYDROLAS
Ref.: STRUCTURAL BASIS FOR THE FLEXIBLE RECOGNITION OF ALPHA-GLUCAN SUBSTRATES BY BACTEROIDES THETAIOTAOMI SUSG. PROTEIN SCI. V. 27 1093 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 6BS6 - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
2 3K8M - ACR C25 H43 N O18 C[C@@H]1[C....
3 3K8L - CEX C30 H52 O26 C([C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 6BS6 - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
2 3K8M - ACR C25 H43 N O18 C[C@@H]1[C....
3 3K8L - CEX C30 H52 O26 C([C@@H]1[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 6BS6 - GLC GLC GLC GLC GLC GLC GLC GLC n/a n/a
2 3K8M - ACR C25 H43 N O18 C[C@@H]1[C....
3 3K8L - CEX C30 H52 O26 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLC GLC GLC GLC GLC GLC GLC GLC; 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 GLC GLC GLC; 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: 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
Ligand no: 4; Ligand: GLC GLC GLC; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 MAN MAN MAN 1 1
2 BMA MAN MAN 1 1
3 GLC GLC GLC 1 1
4 GLC GLC GLC GLC BGC 1 1
5 GLC GLC GLC GLC GLC BGC 1 1
6 MAN BMA 0.953488 1
7 BMA MAN 0.953488 1
8 BMA GLA 0.953488 1
9 GLA GLC 0.953488 1
10 LAK 0.953488 1
11 GLA BGC 0.953488 1
12 MLB 0.953488 1
13 GAL GAL 0.953488 1
14 MAN MAN 0.953488 1
15 GLC BGC 0.953488 1
16 BGC GLA 0.953488 1
17 GLA BMA 0.953488 1
18 GLC GLC 0.953488 1
19 GAL GLC 0.953488 1
20 BGC GLC 0.953488 1
21 FUB AHR AHR 0.744681 0.857143
22 AHR AHR AHR AHR AHR AHR 0.744681 0.857143
23 MAN MAN BMA MAN 0.736842 1
24 MAN MAN MAN MAN 0.736842 1
25 AHR AHR 0.717391 0.857143
26 FUB AHR 0.717391 0.857143
27 MAN MMA 0.666667 0.942857
28 MAN BMA MAN 0.649123 1
29 GLC GLC GLC BGC 0.639344 1
30 M5S 0.612903 1
31 MAN BMA MAN MAN MAN 0.612903 1
32 MAN MAN MAN BMA MAN 0.58209 1
33 MAN MAN MAN MAN MAN MAN MAN 0.56338 1
34 STW 0.538462 0.891892
35 BMA BMA GLA BMA BMA 0.530303 1
36 MAN MMA MAN 0.52381 0.942857
37 RAF 0.523077 0.891892
38 MAN MAN MAN BMA MAN MAN MAN 0.506494 0.942857
39 NGB 0.492754 0.622642
40 BGC 0.488889 0.848485
41 GXL 0.488889 0.848485
42 GLC 0.488889 0.848485
43 GIV 0.488889 0.848485
44 MAN 0.488889 0.848485
45 BMA 0.488889 0.848485
46 WOO 0.488889 0.848485
47 GLA 0.488889 0.848485
48 GAL 0.488889 0.848485
49 ALL 0.488889 0.848485
50 AHR AHR AHR 0.483333 0.805556
51 SUC GLA 0.478873 0.891892
52 BMA MAN MAN MAN MAN 0.471429 1
53 4CQ 0.46875 0.970588
54 WZ2 0.463768 0.868421
55 NAG MAN MAN 0.459459 0.733333
56 B2G 0.45614 1
57 CBI 0.45614 1
58 LAT 0.45614 1
59 GLA GAL 0.45614 1
60 MAL 0.45614 1
61 GLA GLA 0.45614 1
62 BGC BMA 0.45614 1
63 GLC GAL 0.45614 1
64 BMA GAL 0.45614 1
65 BGC GAL 0.45614 1
66 MAB 0.45614 1
67 GAL BGC 0.45614 1
68 N9S 0.45614 1
69 CBK 0.45614 1
70 LBT 0.45614 1
71 RGG 0.454545 0.882353
72 NOJ BGC 0.451613 0.695652
73 DMJ MAN 0.451613 0.695652
74 WZ3 0.450704 0.916667
75 DEG 0.446429 0.769231
76 ACY 1GN GAL 1GN BGC ACY GAL BGC 0.445783 0.6875
77 1GN ACY GAL ACY 1GN BGC GAL BGC 0.445783 0.6875
78 IFM MAN 0.444444 0.711111
79 EMZ 0.44 0.783784
80 M6P 0.433962 0.674419
81 M6D 0.433962 0.674419
82 BGP 0.433962 0.674419
83 G6P 0.433962 0.674419
84 BG6 0.433962 0.674419
85 A6P 0.433962 0.674419
86 DGD 0.433735 0.733333
87 GAL GAL SO4 0.432836 0.66
88 EBQ 0.431034 0.789474
89 MAN GLC 0.431034 1
90 M3M 0.431034 1
91 EBG 0.431034 0.837838
92 LB2 0.431034 1
93 NGR 0.431034 1
94 BGC BGC XYS BGC 0.426667 0.942857
95 BMA MAN BMA 0.42623 1
96 CTR 0.42623 1
97 CE5 0.42623 1
98 GLC BGC BGC BGC BGC 0.42623 1
99 MT7 0.42623 1
100 BMA BMA BMA 0.42623 1
101 MAN MAN BMA BMA BMA BMA 0.42623 1
102 BMA BMA BMA BMA BMA 0.42623 1
103 MTT 0.42623 1
104 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.42623 1
105 BGC BGC BGC BGC BGC 0.42623 1
106 MLR 0.42623 1
107 BGC GLC GLC 0.42623 1
108 BGC GLC GLC GLC GLC GLC GLC 0.42623 1
109 MAN BMA BMA BMA BMA 0.42623 1
110 GLA GAL BGC 0.42623 1
111 CE6 0.42623 1
112 MAN BMA BMA 0.42623 1
113 DXI 0.42623 1
114 GLC BGC BGC BGC 0.42623 1
115 CE8 0.42623 1
116 BGC GLC GLC GLC GLC 0.42623 1
117 GLC BGC BGC 0.42623 1
118 B4G 0.42623 1
119 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.42623 1
120 MAN BMA BMA BMA BMA BMA 0.42623 1
121 CEY 0.42623 1
122 GLA GAL GLC 0.42623 1
123 BGC BGC BGC BGC BGC BGC 0.42623 1
124 CT3 0.42623 1
125 BGC GLC GLC GLC 0.42623 1
126 GLC GLC BGC 0.42623 1
127 GLC BGC BGC BGC BGC BGC 0.42623 1
128 GLC BGC GLC 0.42623 1
129 BGC BGC GLC 0.42623 1
130 CEX 0.42623 1
131 BGC BGC BGC 0.42623 1
132 GAL GAL GAL 0.42623 1
133 BGC BGC BGC BGC 0.42623 1
134 GLC GLC GLC GLC GLC 0.42623 1
135 BGC BGC BGC GLC 0.42623 1
136 GLC GAL GAL 0.42623 1
137 CTT 0.42623 1
138 BMA BMA BMA BMA BMA BMA 0.42623 1
139 BMA Z4Y NAG 0.425 0.717391
140 BHG 0.423729 0.714286
141 GLC HEX 0.423729 0.714286
142 JZR 0.423729 0.714286
143 TRE 0.42 1
144 WZ5 0.418605 0.702128
145 KGM 0.416667 0.738095
146 B7G 0.416667 0.738095
147 BMA NAG MAN MAN MAN MAN MAN MAN MAN 0.41573 0.733333
148 2M4 0.413793 1
149 MMA 0.411765 0.857143
150 GYP 0.411765 0.857143
151 AMG 0.411765 0.857143
152 MBG 0.411765 0.857143
153 BGC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
154 GLC BGC BGC XYS BGC XYS XYS 0.410256 0.942857
155 BGC BGC XYS BGC XYS BGC XYS 0.410256 0.942857
156 BNG 0.409836 0.738095
157 BOG 0.409836 0.738095
158 HSJ 0.409836 0.738095
159 XGP 0.407407 0.697674
160 G1P 0.407407 0.697674
161 GL1 0.407407 0.697674
162 M1P 0.407407 0.697674
163 6SA 0.40625 0.733333
164 NAG BMA MAN MAN MAN MAN MAN 0.405063 0.868421
165 SER MAN 0.403226 0.72093
166 GAL FUC 0.403226 0.941176
167 XYT 0.402985 0.767442
168 GAL BGC NAG GAL 0.402597 0.733333
169 BQZ 0.4 0.909091
170 GAL BGC BGC XYS 0.4 0.942857
Ligand no: 5; Ligand: GLC GLC GLC GLC GLC GLC GLC; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BS6; Ligand: GLC GLC GLC GLC GLC GLC GLC; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 6bs6.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5GZK BGC BGC BGC 1.0846
2 4TVD BGC 1.79104
3 5U7W ADE 1.87793
4 5GLT BGC GAL NAG GAL 2.11268
5 3N29 GOL 2.15311
6 4S3R 7SA 2.53731
7 4KYS VIB 2.57611
8 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 2.83688
9 5CPS GLC GLC GLC GLC GLC GLC GLC GLC GLC 2.83688
10 4DE3 DN8 3.04183
11 2FHF GLC GLC GLC GLC 3.28358
12 3KLL MAL 3.28358
13 1ESW ACR 3.4
14 5GQX GLC GLC GLC GLC GLC GLC GLC 4.62687
15 4W93 3L9 4.6371
16 1PIG AGL GLC HMC AGL GLC BGC 4.83871
17 1GJW MAL 4.86656
18 1MJT NAD 4.89914
19 5JBE GLC GLC GLC GLC GLC 5.07463
20 1JDC GLC GLC GLC GLC 5.36131
21 2GDV BGC 5.95238
22 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 6.6778
23 4U31 MVP 7.17423
24 2GJP BGC GLC DAF GLC GLC GLC DAF 7.2165
25 1QHO ABD 7.31343
26 5CGM MAL 8.0597
27 3UER TUR 8.24428
28 3UER BTU 8.24428
29 3EDF ACX 8.31947
30 3EDF CE6 8.31947
31 1JG9 GLC 8.59873
32 3BMW GLC GLC G6D ACI GLC GLC GLC 8.65672
33 2D3N GLC 8.65979
34 2D3N GLC GLC GLC GLC GLC GLC 8.65979
35 2D3N GLC GLC GLC GLC 8.65979
36 3CZG GLC 8.69565
37 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 8.90269
38 1UA7 ACI GLD GLC ACI G6D BGC 9.00474
39 1J0I GLC GLC GLC 9.52381
40 8CGT TM6 10
41 1UKQ GLC ACI G6D GLC 10
42 1G94 DAF GLC DAF GLC GLC 10.0446
43 1VB9 GLC GLC GLC GLC GLC GLC 10.2564
44 2CXG GLC G6D ACI GLC 10.2985
45 5A2B MAL 11.67
46 1UH4 GLC GLC GLC 12.8728
47 4E2O ACI G6D GLC ACI G6D BGC 13.4361
48 5WCZ NOJ 13.9932
49 3AXI GLC 14.0917
50 5BRP PNG 14.2606
51 2ZID GLC GLC GLC 14.3646
52 2PWG CTS 14.7482
53 5DO8 BGC 14.7748
54 4HPH SUC 14.8479
55 5ZCE MTT 14.955
56 3GBE NOJ 15.5914
57 1LWJ ACG 17.2336
58 3WY2 BGC 47.7695
Pocket No.: 2; Query (leader) PDB : 6BS6; Ligand: GLC GLC GLC GLC; Similar sites found with APoc: 52
This union binding pocket(no: 2) in the query (biounit: 6bs6.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4TVD BGC 1.79104
2 3N29 GOL 2.15311
3 4S3R 7SA 2.53731
4 2GWH PCI 2.68456
5 3T01 PPF 3.27869
6 3KLL MAL 3.28358
7 2FHF GLC GLC GLC GLC 3.28358
8 1ESW ACR 3.4
9 5OCQ CIT 4.21053
10 4W93 3L9 4.6371
11 1PIG AGL GLC HMC AGL GLC BGC 4.83871
12 1GJW MAL 4.86656
13 1JDC GLC GLC GLC GLC 5.36131
14 2GDV BGC 5.95238
15 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 6.6778
16 4U31 MVP 7.17423
17 2GJP BGC GLC DAF GLC GLC GLC DAF 7.2165
18 1QHO ABD 7.31343
19 5CGM MAL 8.0597
20 3UER BTU 8.24428
21 3UER TUR 8.24428
22 3EDF ACX 8.31947
23 3EDF CE6 8.31947
24 1JG9 GLC 8.59873
25 3BMW GLC GLC G6D ACI GLC GLC GLC 8.65672
26 2D3N GLC 8.65979
27 2D3N GLC GLC GLC GLC GLC GLC 8.65979
28 2D3N GLC GLC GLC GLC 8.65979
29 3CZG GLC 8.69565
30 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 8.90269
31 1UA7 ACI GLD GLC ACI G6D BGC 9.00474
32 1J0I GLC GLC GLC 9.52381
33 1UKQ GLC ACI G6D GLC 10
34 8CGT TM6 10
35 1G94 DAF GLC DAF GLC GLC 10.0446
36 1VB9 GLC GLC GLC GLC GLC GLC 10.2564
37 2CXG GLC G6D ACI GLC 10.2985
38 5A2B MAL 11.67
39 1R6N 434 11.8483
40 1UH4 GLC GLC GLC 12.8728
41 4E2O ACI G6D GLC ACI G6D BGC 13.4361
42 5WCZ NOJ 13.9932
43 3AXI GLC 14.0917
44 5BRP PNG 14.2606
45 2ZID GLC GLC GLC 14.3646
46 2PWG CTS 14.7482
47 5DO8 BGC 14.7748
48 4HPH SUC 14.8479
49 5ZCE MTT 14.955
50 3GBE NOJ 15.5914
51 1LWJ ACG 17.2336
52 3WY2 BGC 47.7695
Pocket No.: 3; Query (leader) PDB : 6BS6; Ligand: GLC GLC GLC; Similar sites found with APoc: 62
This union binding pocket(no: 3) in the query (biounit: 6bs6.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1T9D 1MM 1.19403
2 1T9D PYD 1.19403
3 1T9D P25 1.19403
4 5WKC FAD 1.19403
5 1T9D FAD 1.19403
6 6F8A HIS 1.5
7 2JHP SAH 1.5528
8 6CI7 ACP 1.59151
9 6CIB ADP 1.59151
10 2WOX NDP 2.04499
11 4M52 M52 2.14592
12 5DN9 NAD 2.1978
13 4ZGS NAD 2.33161
14 1QX4 FAD 2.55474
15 3RI1 3RH 2.55591
16 3Q9T FAY 2.59965
17 1P4A PCP 2.83582
18 5HES 032 2.9316
19 4RFM 3P6 3.00752
20 1MS9 LAT 3.08642
21 4CD6 IFM BMA 3.125
22 2BUC 008 3.13433
23 5Z20 NAI 3.18841
24 2FHF GLC GLC 3.28358
25 2RFZ CTR 3.48837
26 5BUK FAD 3.55556
27 3RUV ANP 3.68324
28 4DYO SD4 3.71134
29 2HNK SAH 3.76569
30 3OA2 NAD 3.77358
31 5EH0 5NW 4.26357
32 3IOI 1GW 4.36242
33 5ZW3 SAH 4.44444
34 4XV1 904 4.45205
35 6DEN FAD 4.47761
36 6DEN G8A 4.47761
37 6DEN TP9 4.47761
38 4YMH SAH 5
39 3O9Z AKG 5.12821
40 3O9Z NAD 5.12821
41 3ZQ6 ADP ALF 5.24691
42 2HGS ADP 5.6962
43 2TCL RO4 5.91716
44 4XTR ADP 6.52174
45 4UIN QI9 6.66667
46 2J73 GLC GLC GLC GLC 7.76699
47 2J73 GLC GLC GLC 7.76699
48 2FV5 541 8.04598
49 5CJ3 52G 8.14815
50 2QPU QPU 8.39506
51 5LOG SAH 9.01288
52 1KYQ NAD 9.12409
53 1M6P M6P 9.21053
54 2PGJ N1C 9.54198
55 5UAV NDP 9.93789
56 5UAV TFB 9.93789
57 2IGA XX3 10.137
58 1OMZ UD2 10.9215
59 2VOH CIT 13.3758
60 1NB9 ADP 17.6871
61 1NB9 RBF 17.6871
62 4X9D U5P 26.7606
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