Receptor
PDB id Resolution Class Description Source Keywords
1W9X 2.1 Å EC: 3.2.1.1 BACILLUS HALMAPALUS ALPHA AMYLASE BACILLUS HALMAPALUS HYDROLASE AMYLASE ACARBOSE BACILLUS GLYCOSIDE HYDROLASE
Ref.: STRUCTURE OF A BACILLUS HALMAPALUS FAMILY 13 ALPHA-AMYLASE, BHA, IN COMPLEX WITH AN ACARBOSE-DERIVED NONASACCHARIDE AT 2.1 A RESOLUTION ACTA CRYSTALLOGR.,SECT.D V. 61 190 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC GLC AC1 GLC GLC GLC AC1 A:1490;
Valid;
none;
submit data
1441.39 n/a O(C1O...
CA A:1486;
A:1487;
A:1488;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NA A:1489;
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
2GJP 1.9 Å EC: 3.2.1.1 STRUCTURE OF BACILLUS HALMAPALUS ALPHA-AMYLASE, CRYSTALLIZED WITH THE SUBSTRATE ANALOGUE ACARBOSE AND M ALTOSE BACILLUS HALMAPALUS ALPHA-AMYLASE MALTOSE BINDING SITE BACILLUS HALMAPALUS HYDROLASE
Ref.: STRUCTURE OF BACILLUS HALMAPALUS ALPHA-AMYLASE CRYSTALLIZED WITH AND WITHOUT THE SUBSTRATE ANALOGUE ACARBOSE AND MALTOSE. ACTA CRYSTALLOGR.,SECT.F V. 62 849 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 2GJP - GLC C6 H12 O6 C([C@@H]1[....
2 1W9X - BGC GLC AC1 GLC GLC GLC AC1 n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 2GJP - GLC C6 H12 O6 C([C@@H]1[....
2 1W9X - BGC GLC AC1 GLC GLC GLC AC1 n/a n/a
3 1E3Z - ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC n/a n/a
4 1E40 - GLC GLC GLC n/a n/a
5 2D3N - GLC C6 H12 O6 C([C@@H]1[....
6 2D3L - GLC C6 H12 O6 C([C@@H]1[....
7 1WPC - GLC GLC n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2GJP - GLC C6 H12 O6 C([C@@H]1[....
2 1W9X - BGC GLC AC1 GLC GLC GLC AC1 n/a n/a
3 1E3Z - ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC n/a n/a
4 1E40 - GLC GLC GLC n/a n/a
5 2D3N - GLC C6 H12 O6 C([C@@H]1[....
6 2D3L - GLC C6 H12 O6 C([C@@H]1[....
7 1WPC - GLC GLC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC GLC AC1 GLC GLC GLC AC1; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 DAF GLC DAF GLC GLC 1 1
2 BGC GLC AC1 GLC GLC GLC AC1 1 1
3 ACI GLD GLC ACI G6D BGC 1 1
4 AC1 GLC AC1 BGC 1 1
5 ACI G6D GLC ACI G6D BGC 1 1
6 ACI GLD GLC GLC GLC ACI GLD GLC GAL 1 1
7 DAF BGC GLC 0.909091 0.954545
8 DAF GLC GLC 0.909091 0.954545
9 ACI GLD GLC GAL 0.909091 0.954545
10 GLC GLC G6D ACI GLC GLC GLC 0.855422 0.954545
11 DAF BGC 0.844156 0.954545
12 DAF GLC 0.844156 0.954545
13 GLC ACI GLD GLC 0.807229 0.954545
14 GLC G6D ACI GLC 0.807229 0.954545
15 GLC ACI G6D BGC 0.807229 0.954545
16 GLC G6D ADH GLC 0.807229 0.954545
17 BGC GLC DAF GLC GLC GLC DAF 0.721649 0.916667
18 ACR GLC 0.536082 0.854167
19 ACR GLC GLC GLC GLC 0.536082 0.854167
20 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.504762 0.875
21 TXT 0.5 0.891304
22 GAC 0.5 0.891304
23 GLC GLC AGL HMC GLC 0.490566 0.854167
24 GLC GLC DAF BGC 0.490566 0.854167
25 GLC GLC ACI G6D GLC GLC 0.490566 0.854167
26 ACR GLC GLC GLC 0.490566 0.854167
27 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.895833
28 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.895833
29 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.895833
30 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.895833
31 AGL GLC HMC AGL GLC BGC 0.459459 0.875
32 CE6 0.457831 0.75
33 CTR 0.457831 0.75
34 CE8 0.457831 0.75
35 MAN BMA BMA BMA BMA 0.457831 0.75
36 BGC BGC BGC BGC BGC BGC 0.457831 0.75
37 GLC GAL GAL 0.457831 0.75
38 MAN MAN BMA BMA BMA BMA 0.457831 0.75
39 MAN BMA BMA 0.457831 0.75
40 MLR 0.457831 0.75
41 BGC BGC BGC GLC 0.457831 0.75
42 BMA BMA BMA 0.457831 0.75
43 BGC GLC GLC GLC 0.457831 0.75
44 CE5 0.457831 0.75
45 GLC GLC GLC GLC GLC 0.457831 0.75
46 DXI 0.457831 0.75
47 GLC BGC BGC BGC BGC BGC 0.457831 0.75
48 GLA GAL GLC 0.457831 0.75
49 BGC GLC GLC 0.457831 0.75
50 BGC GLC GLC GLC GLC 0.457831 0.75
51 GLC BGC GLC 0.457831 0.75
52 CEY 0.457831 0.75
53 GLC GLC BGC 0.457831 0.75
54 GLC BGC BGC 0.457831 0.75
55 GLC GLC BGC GLC GLC GLC GLC 0.457831 0.75
56 BMA BMA BMA BMA BMA BMA 0.457831 0.75
57 CT3 0.457831 0.75
58 GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.75
59 GLC BGC BGC BGC BGC 0.457831 0.75
60 MT7 0.457831 0.75
61 MTT 0.457831 0.75
62 CTT 0.457831 0.75
63 BMA BMA BMA BMA BMA 0.457831 0.75
64 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.75
65 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.75
66 GLC GLC GLC GLC GLC GLC GLC 0.457831 0.75
67 GAL GAL GAL 0.457831 0.75
68 B4G 0.457831 0.75
69 CEX 0.457831 0.75
70 BGC GLC GLC GLC GLC GLC GLC 0.457831 0.75
71 BMA MAN BMA 0.457831 0.75
72 BMA BMA BMA BMA BMA BMA MAN 0.453488 0.733333
73 MAN BMA BMA BMA BMA BMA 0.453488 0.733333
74 GLC ACI G6D GLC 0.45283 0.854167
75 GLC ACI GLD GAL 0.45283 0.854167
76 GLC GAL FUC 0.434783 0.772727
77 LAT FUC 0.434783 0.772727
78 BGC GAL FUC 0.434783 0.772727
79 FUC GAL GLC 0.434783 0.772727
80 FUC LAT 0.434783 0.772727
81 BGC BGC BGC BGC 0.428571 0.75
82 BGC BGC BGC BGC BGC BGC BGC BGC 0.428571 0.75
83 ABD 0.417476 0.833333
84 NGA GAL BGC 0.412371 0.816327
85 GLA GAL 0.409639 0.75
86 MAL 0.409639 0.75
87 MAB 0.409639 0.75
88 BGC GAL 0.409639 0.75
89 GAL GLC 0.409639 0.75
90 BMA GAL 0.409639 0.75
91 GAL BGC 0.409639 0.75
92 CBK 0.409639 0.75
93 BMA BMA 0.409639 0.75
94 MAL MAL 0.409639 0.733333
95 CBI 0.409639 0.75
96 B2G 0.409639 0.75
97 BGC GLC 0.409639 0.75
98 GLA GLA 0.409639 0.75
99 BGC BMA 0.409639 0.75
100 GLC BGC 0.409639 0.75
101 GLC GAL 0.409639 0.75
102 LAT 0.409639 0.75
103 N9S 0.409639 0.75
104 LBT 0.409639 0.75
105 BMA BMA GLA BMA BMA 0.40625 0.75
106 BGC BGC GLC 0.404494 0.75
107 QPS 0.401869 0.816327
108 ACR 0.401869 0.816327
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GJP; Ligand: MAL; Similar sites found: 46
This union binding pocket(no: 1) in the query (biounit: 2gjp.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YNU FAD 0.006918 0.43665 1.4433
2 4YNU LGC 0.007784 0.43665 1.4433
3 5BVE 4VG 0.02359 0.40303 1.66205
4 3RIY NAD 0.008441 0.4032 1.8315
5 5UAO FAD 0.03148 0.41261 1.85567
6 4L9I 8PR 0.01394 0.40031 1.85567
7 3LXD FAD 0.04981 0.40179 1.92771
8 2IV3 UDP 0.01331 0.40904 2.04678
9 1PS9 NAP 0.003755 0.42599 2.06186
10 4XB2 HSE 0.01203 0.43363 2.08955
11 2C31 ADP 0.01531 0.46338 2.26804
12 2C31 TZD 0.0156 0.46338 2.26804
13 1QFY FAD 0.01472 0.43954 2.5974
14 4EPL JAI 0.02209 0.41387 2.8866
15 1IYE PGU 0.03384 0.40713 2.91262
16 2Q1S NAI 0.01942 0.42072 2.91777
17 4REP FAD 0.0325 0.40882 3.23232
18 2W41 ADP 0.000731 0.49028 3.29897
19 1P9P SAH 0.02466 0.40436 3.44828
20 5K5Z ANP 0.006544 0.40728 3.50318
21 4ZNO SUC 0.002677 0.4063 3.58209
22 2O4C NAD 0.04031 0.40537 3.68421
23 3W2E NAD 0.02082 0.42393 3.69004
24 3W2E FAD 0.02082 0.42393 3.69004
25 3GZ8 APR 0.04094 0.40526 3.7037
26 1PJS NAD 0.02248 0.4009 3.71991
27 5CUQ NSC 0.03901 0.4036 3.74532
28 4N02 FNR 0.04526 0.40127 3.92157
29 3ZEU AGS 0.01737 0.40474 4.1543
30 5GT9 NAP 0.02268 0.40517 4.18251
31 3HVJ 705 0.02376 0.41862 4.52489
32 2WA2 SAM 0.02923 0.40178 5.43478
33 4YSX FAD 0.01785 0.4171 5.76923
34 4EIP K2C 0.03128 0.43445 5.82878
35 4EIP FAD 0.03128 0.43445 5.82878
36 1USR SIA WIA 0.01117 0.40793 5.94714
37 5KXE 6Y2 0.005141 0.41932 6.58436
38 4XVX P33 FDA 0.032 0.41471 7.96915
39 1G0N NDP 0.01626 0.40336 8.12721
40 5LOG SAH 0.006311 0.43478 8.58369
41 5KMS FAD 0.003075 0.43789 8.64198
42 5KMS NAD 0.005955 0.43789 8.64198
43 4TUO SIA GAL SIA GLC NGA 0.02543 0.41108 8.8785
44 5AYV NAP 0.00361 0.41382 9.70874
45 5W8V 9YP 0.0269 0.40468 9.76744
46 5A0R ACE GLU VAL ASN PRO 0.04895 0.4069 10.6061
Pocket No.: 2; Query (leader) PDB : 2GJP; Ligand: GLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2gjp.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2GJP; Ligand: BGC GLC DAF GLC GLC GLC DAF; Similar sites found: 52
This union binding pocket(no: 3) in the query (biounit: 2gjp.bio1) has 57 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJJ MAN 0.0001745 0.57237 1.64948
2 1T3D CYS 0.04937 0.41737 2.42215
3 5CGM MAL 0.02277 0.42791 2.47423
4 3U6W KIV 0.03298 0.43225 2.57611
5 1EJ4 M7G 0.01367 0.4415 2.63158
6 5CPS GLC GLC GLC GLC GLC GLC GLC GLC 0.01251 0.40017 2.68041
7 3H7R NAP 0.01534 0.40069 2.71903
8 3CV2 COA 0.01977 0.4505 2.8866
9 3MBC NAP 0.02474 0.43985 3.29897
10 1U0J ADP 0.04803 0.41731 3.74532
11 3QX9 ATP 0.02027 0.44258 4.34783
12 2FHF GLC GLC GLC GLC 0.001508 0.45169 4.74227
13 1JPA ANP 0.02253 0.41387 4.80769
14 4OUJ LBT 0.01664 0.44581 4.88599
15 1B57 PGH 0.03281 0.42292 5.30726
16 4G86 BNT 0.04253 0.42075 5.6338
17 1GVF PGH 0.01302 0.45353 5.94406
18 1VB9 GLC GLC GLC GLC GLC GLC 0.0001316 0.52424 6.18557
19 3UER BTU 0.0001267 0.5471 6.39175
20 3HQP OXL 0.008364 0.4665 6.59794
21 2VDF OCT 0.0222 0.44596 7.11462
22 3CH8 PRO GLN PRO VAL ASP SER TRP VAL 0.03935 0.41858 7.17949
23 3K8L CEY 0.000005425 0.56882 7.2165
24 3K8L MT7 0.000007312 0.53955 7.2165
25 4KBA 1QM 0.01636 0.44351 7.25076
26 3GBE NOJ 0.0002728 0.55231 7.42268
27 4M56 GLO 0.02008 0.44428 7.62887
28 3CZG GLC 0.02899 0.43369 7.62887
29 2ZID GLC GLC GLC 0.0006839 0.49844 7.83505
30 3AXI GLC 0.001311 0.47979 8.24742
31 2WZ5 MET 0.0293 0.40608 8.49673
32 4TVD BGC 0.0000007222 0.70381 8.65979
33 2WSI FAD 0.01372 0.41999 8.82353
34 2Y91 98J 0.03796 0.43176 9.0566
35 1ESW ACR 0.0136 0.43983 9.48454
36 3KLL MAL 0.0001479 0.47211 9.91338
37 5EOO CIT 0.0397 0.43243 10.1887
38 5JBE GLC GLC GLC GLC GLC 0.000001151 0.54686 11.134
39 2EB5 OXL 0.03785 0.42684 11.236
40 1EXF GLY 0.02623 0.40779 11.9835
41 3QF7 ANP 0.03997 0.40301 12
42 5BRP PNG 0.03615 0.42885 14.6127
43 3EDF ACX 0.0000193 0.55922 15.8763
44 3EDF CE6 0.00002916 0.54547 15.8763
45 8CGT TM6 0.000007543 0.56757 17.1134
46 4HPH SUC 0.0006035 0.50612 17.1134
47 2PWG CTS 0.002362 0.4632 17.3196
48 1J0I GLC GLC GLC 0.00009021 0.56139 18.3505
49 3WY2 BGC 0.0002929 0.50733 19.5876
50 3VM7 GLC 0.000002798 0.67859 24.9485
51 2CXG GLC G6D ACI GLC 0.00002459 0.49934 33.4021
52 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000008229 0.61815 40.8247
Pocket No.: 4; Query (leader) PDB : 2GJP; Ligand: GLC; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 2gjp.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HEQ FMN 0.03489 0.40557 4.10959
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