-->
Receptor
PDB id Resolution Class Description Source Keywords
2QPU 1.7 Å EC: 3.2.1.1 SUGAR TONGS MUTANT S378P IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA BETA 8 BARREL SUGAR TONGS MUTANT COMPLEX CARBOHYDRATMETABOLISM GERMINATION GLYCOSIDASE HYDROLASE METAL-BINDSECRETED
Ref.: THE 'PAIR OF SUGAR TONGS' SITE ON THE NON-CATALYTIC OF BARLEY ALPHA-AMYLASE PARTICIPATES IN SUBSTRATE B AND ACTIVITY FEBS J. V. 274 5055 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC C:4000;
Invalid;
none;
submit data
180.156 C6 H12 O6 C([C@...
CA A:500;
A:501;
A:502;
A:503;
B:500;
B:501;
B:502;
B:503;
C:500;
C:501;
C:502;
C:503;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
EDO A:2000;
B:2001;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
QPS B:3000;
Valid;
none;
submit data
645.605 C25 H43 N O18 C[C@@...
QPU A:3000;
A:4000;
B:4000;
C:3000;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
469.481 C19 H35 N O12 CC1[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QPU 1.7 Å EC: 3.2.1.1 SUGAR TONGS MUTANT S378P IN COMPLEX WITH ACARBOSE HORDEUM VULGARE ALPHA BETA 8 BARREL SUGAR TONGS MUTANT COMPLEX CARBOHYDRATMETABOLISM GERMINATION GLYCOSIDASE HYDROLASE METAL-BINDSECRETED
Ref.: THE 'PAIR OF SUGAR TONGS' SITE ON THE NON-CATALYTIC OF BARLEY ALPHA-AMYLASE PARTICIPATES IN SUBSTRATE B AND ACTIVITY FEBS J. V. 274 5055 2007
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1P6W - GLC SGC n/a n/a
2 1RP9 - DAF BGC GLC n/a n/a
3 1RPK - DAF GLC n/a n/a
4 1RP8 - GLC GLC BGC GLC GLC GLC GLC n/a n/a
5 2QPU - QPS C25 H43 N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: QPS; 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: QPU; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 QPU 1 1
2 AGL GLC 0.542857 0.933333
3 BMA BMA 0.507246 0.790698
4 BGC BGC 0.507246 0.790698
5 GAL NAG GAL BGC 0.419355 0.875
6 GAC 0.408602 0.911111
7 TXT 0.408602 0.911111
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 2qpu.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4H2V AMP 1.44509
2 3MF2 AMP 1.44509
3 4MOB ADP 1.50602
4 3ACL 3F1 1.68919
5 2C78 PUL 1.7284
6 4RF7 ARG 1.7284
7 3UH0 TSB 1.7284
8 2Y6Q I7T 1.75879
9 4FHD 0TT 1.90217
10 4FHD EEM 1.90217
11 5HC8 61G 1.91571
12 5HC8 ISY 1.91571
13 5HC8 PIS 1.91571
14 1MUU SUC 1.97531
15 1ELI PYC 2.05656
16 6B3V 7DQ 2.10526
17 6B3V ANP 2.10526
18 2YAK OSV 2.10526
19 3A16 PXO 2.14477
20 4FC7 NAP 2.16606
21 4FC7 COA 2.16606
22 5AE2 FYC 2.22222
23 3HXU A5A 2.22222
24 6AYU MLI 2.30548
25 2VDF OCT 2.37154
26 5TVA AMP 2.5
27 2J9C ATP 2.52101
28 2J9D ADP 2.52101
29 2J9D AMP 2.52101
30 1V3S ATP 2.58621
31 1PZO CBT 2.6616
32 6H3O FAD 2.71605
33 3RJ5 NAD 2.75591
34 1MEX RAC 2.8169
35 6CUZ FEV 2.83505
36 1PVS 7HP 2.83688
37 1Z0S ATP 2.8777
38 5JIC ADP 2.9304
39 5JIC N7E 2.9304
40 5J75 6GQ 3.0303
41 5K4W THR 3.11526
42 5LUN OGA 3.125
43 5LUN ARG 3.125
44 3T50 FMN 3.125
45 5HSA FAS 3.20988
46 5G5G MCN 3.45912
47 4IEN GDP 3.68098
48 3TEG DAH 3.7037
49 1WPY BTN 3.82979
50 2DXU BT5 3.82979
51 1KGI T4A 3.93701
52 4CBU ATP 3.93701
53 4DQ2 BTX 3.96341
54 3LU1 NAD 4.12088
55 3PE2 E1B 4.1543
56 5TZO 7V7 4.25532
57 6AM8 PLT 4.29293
58 2PR5 FMN 4.54545
59 3C1O NAP 4.6729
60 3IES M24 4.93827
61 4XT8 NAP 5.03876
62 3NCQ ATP 5.04202
63 2XGT NSS 5.18518
64 3QOX SAH 5.18518
65 5Z2L NDP 5.30612
66 4L3L 5FI 5.59211
67 1B7Y FYA 5.71429
68 5F6U 5VK 5.73248
69 4RYV ZEA 5.80645
70 1HSK FAD 5.82822
71 4USI ATP 5.84416
72 1T3Q MCN 5.90278
73 5CJ3 52G 5.92593
74 4HWS 1B3 5.92593
75 2GU8 796 5.93472
76 3LF0 ATP 6.14035
77 5ACM MBT 6.30631
78 1QY1 PRZ 6.32184
79 4N14 WR7 6.36943
80 2RCU BUJ 6.41975
81 2RHQ GAX 6.41975
82 2YNC YNC 6.51042
83 3CBC DBS 6.56566
84 1EU1 MGD 6.66667
85 4NS3 NAD 6.66667
86 2ZMF CMP 6.87831
87 5DYO FLU 6.88073
88 5X1M THG 6.91358
89 5X1M DHB 6.91358
90 2NU8 COA 6.94444
91 1IYK MYA 7.14286
92 4R38 RBF 7.14286
93 4XTX 590 7.40741
94 1MDC PLM 7.57576
95 1LSH PLD 7.65432
96 4H2W AMP 7.76699
97 4H2W 5GP 7.76699
98 4LED XXR 7.83582
99 5ZBL AMP 7.88177
100 2J3M PRI 8.14815
101 3E85 BSU 8.22785
102 4FE2 AIR 8.23529
103 1DZK PRZ 8.28025
104 6BS6 GLC GLC GLC 8.39506
105 1J5P NAD 8.69565
106 4K55 H6P 8.87097
107 1JIF CU BLM 9.01639
108 5U98 1KX 9.09091
109 3E9I XAH 9.38272
110 3HRD MCN 9.45946
111 1WVG APR 9.47075
112 3ZXR P3S 9.62963
113 3ZXR IQ1 9.62963
114 4GC1 MAN MAN 10.1449
115 2E5A LAQ 10.3746
116 3H8V ATP 10.6164
117 4OIT MAN 11.5044
118 4OIT BMA 11.5044
119 5XFV FMN 11.976
120 1TT8 PHB 12.8049
121 3QXV MTX 15.0794
122 5YZC NAG 28.7234
123 1KJ1 MAN 30.2752
Pocket No.: 2; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 2qpu.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5G09 6DF 1.48148
2 3VOI RCB 2.41287
3 2ZYK GLC GLC GLC GLC GLC GLC GLC GLC 2.77078
4 4D42 W0I 3.19149
5 4D42 NAP 3.19149
6 2G50 PYR 3.20988
7 4OHU NAD 3.46021
8 4OHU 2TK 3.46021
9 3OJF IMJ 3.50195
10 1KPG 16A 3.83275
11 3GN8 DEX 4.01606
12 5XDT GDP 4.54545
13 2QRD ATP 5.15464
14 3HQP ATP 5.4321
15 3OKI OKI 5.5794
16 1SR7 MOF 5.79151
17 1N46 PFA 5.81395
18 1KPH 10A 5.92335
19 1M2Z DEX 10.5058
Pocket No.: 3; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: 31
This union binding pocket(no: 3) in the query (biounit: 2qpu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4N70 2HX 1.52439
2 4K91 SIN 1.7341
3 3BEO UDP 1.86667
4 5OVL NAP 2
5 1YQS BSA 2.29226
6 3W8X FTK 2.46914
7 3W8X FAD 2.46914
8 5OJI ISN 2.69231
9 5OJI NAP 2.69231
10 2Y4O DLL 2.71605
11 4Z24 FAD 2.96296
12 1MH1 GNP 3.22581
13 2CVQ NDP 3.36391
14 4NFE BEN 3.37553
15 1XG5 NAP 4.30108
16 1GZ4 ATP 4.69136
17 4K49 HFQ 5.88235
18 4P8K FAD 5.92593
19 4P8K 38C 5.92593
20 2QZZ EMF 5.97484
21 2QZZ NAP 5.97484
22 4D52 GIV 6.34921
23 5NIU 8YZ 7.03125
24 5Y6Q MCN 7.90123
25 5OCG 9R5 7.93651
26 3A7R LAQ 8.30861
27 3CQD ATP 8.41424
28 2ZAT NAP 8.46154
29 2ART LPA AMP 9.16031
30 1U8Z GDP 13.0952
31 5UPK GNP 22.9167
Pocket No.: 4; Query (leader) PDB : 2QPU; Ligand: QPU; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 2qpu.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 1YYE 196 4.85075
2 4J26 EST 5.41667
Pocket No.: 5; Query (leader) PDB : 2QPU; Ligand: QPS; Similar sites found with APoc: 135
This union binding pocket(no: 5) in the query (biounit: 2qpu.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3MF2 AMP 1.44509
2 4H2V AMP 1.44509
3 2CJA ATP 1.48148
4 4MOB ADP 1.50602
5 3ACL 3F1 1.68919
6 2C78 PUL 1.7284
7 4RF7 ARG 1.7284
8 3UH0 TSB 1.7284
9 1PS9 FAD 1.7284
10 2Y6Q I7T 1.75879
11 3BEO UDP 1.86667
12 4FHD 0TT 1.90217
13 4FHD EEM 1.90217
14 5HC8 PIS 1.91571
15 5HC8 ISY 1.91571
16 5HC8 61G 1.91571
17 5OVL NAP 2
18 1ELI PYC 2.05656
19 6B3V 7DQ 2.10526
20 6B3V ANP 2.10526
21 2YAK OSV 2.10526
22 3A16 PXO 2.14477
23 4FC7 COA 2.16606
24 4FC7 NAP 2.16606
25 5AE2 FYC 2.22222
26 2VDF OCT 2.37154
27 5TVA AMP 2.5
28 2J9C ATP 2.52101
29 2J9D ADP 2.52101
30 2J9D AMP 2.52101
31 5FI3 NAP 2.52101
32 1V3S ATP 2.58621
33 1PZO CBT 2.6616
34 5OJI NAP 2.69231
35 5OJI ISN 2.69231
36 2Y4O DLL 2.71605
37 3RJ5 NAD 2.75591
38 1MEX RAC 2.8169
39 6CUZ FEV 2.83505
40 1Z0S ATP 2.8777
41 5JIC ADP 2.9304
42 5JIC N7E 2.9304
43 5J75 6GQ 3.0303
44 5K4W THR 3.11526
45 5LUN OGA 3.125
46 5HSA FAS 3.20988
47 1MH1 GNP 3.22581
48 5G5G MCN 3.45912
49 4DXD 9PC 3.53535
50 4IEN GDP 3.68098
51 3TEG DAH 3.7037
52 1YKJ PHB 3.80711
53 1YKJ FAD 3.80711
54 1WPY BTN 3.82979
55 4CBU ATP 3.93701
56 1KGI T4A 3.93701
57 4DQ2 BTX 3.96341
58 3LU1 NAD 4.12088
59 3PE2 E1B 4.1543
60 1OVD ORO 4.18006
61 1OVD FMN 4.18006
62 5TZO 7V7 4.25532
63 3AFN NAP 4.26357
64 6AM8 PLT 4.29293
65 1XG5 NAP 4.30108
66 5XDT ZI7 4.54545
67 1GZ4 ATP 4.69136
68 3IES M24 4.93827
69 4XT8 NAP 5.03876
70 3NCQ ATP 5.04202
71 2XGT NSS 5.18518
72 5Z2L NDP 5.30612
73 4L3L 5FI 5.59211
74 5G48 1FL 5.61497
75 5F6U 5VK 5.73248
76 1HSK FAD 5.82822
77 4USI ATP 5.84416
78 1T3Q MCN 5.90278
79 1FFU CDP 5.92335
80 5CJ3 52G 5.92593
81 4HWS 1B3 5.92593
82 2GU8 796 5.93472
83 2QZZ EMF 5.97484
84 2QZZ NAP 5.97484
85 3LF0 ATP 6.14035
86 4CS4 ANP 6.20438
87 5ACM MBT 6.30631
88 1QY1 PRZ 6.32184
89 4N14 WR7 6.36943
90 2RCU BUJ 6.41975
91 2RHQ GAX 6.41975
92 2RH4 EMO 6.4982
93 3CBC DBS 6.56566
94 1SDW IYT 6.6879
95 2ZMF CMP 6.87831
96 5DYO FLU 6.88073
97 1IYK MYA 7.14286
98 4XTX 590 7.40741
99 1MDC PLM 7.57576
100 1LSH PLD 7.65432
101 4H2W AMP 7.76699
102 4H2W 5GP 7.76699
103 4LED XXR 7.83582
104 5ZBL AMP 7.88177
105 5Y6Q MCN 7.90123
106 5OCG 9R5 7.93651
107 4J7U NAP 7.98611
108 4J7U YTZ 7.98611
109 2J3M PRI 8.14815
110 3E85 BSU 8.22785
111 4FE2 AIR 8.23529
112 1DZK PRZ 8.28025
113 3A7R LAQ 8.30861
114 3QVP FAD 8.39506
115 3CQD ATP 8.41424
116 2ZAT NAP 8.46154
117 1J5P NAD 8.69565
118 5EPO NAP 8.77863
119 4K55 H6P 8.87097
120 1JIF CU BLM 9.01639
121 5U98 1KX 9.09091
122 2ART LPA AMP 9.16031
123 3E9I XAH 9.38272
124 1WVG APR 9.47075
125 4GC1 MAN MAN 10.1449
126 2E5A LAQ 10.3746
127 3H8V ATP 10.6164
128 4OIT MAN 11.5044
129 4OIT BMA 11.5044
130 5XFV FMN 11.976
131 3Q9T FAY 15.0617
132 3QXV MTX 15.0794
133 5UPK GNP 22.9167
134 5YZC NAG 28.7234
135 1KJ1 MAN 30.2752
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