Receptor
PDB id Resolution Class Description Source Keywords
1WPC 1.9 Å EC: 3.2.1.98 CRYSTAL STRUCTURE OF MALTOHEXAOSE-PRODUCING AMYLASE COMPLEXE PSEUDO-MALTONONAOSE BACILLUS SP. MALTOHEXAOSE-PRODUCING AMYLASE ALPHA-AMYLASE ACARBOSE HYD
Ref.: BIOCHEMICAL AND CRYSTALLOGRAPHIC ANALYSES OF MALTOHEXAOSE-PRODUCING AMYLASE FROM ALKALOPHILIC BA SP. 707 BIOCHEMISTRY V. 43 14047 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACI GLD GLC GLC GLC ACI GLD GLC GAL A:601;
Valid;
none;
submit data
1441.39 n/a O(C1O...
CA A:501;
A:502;
A:503;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GLC GLC A:611;
A:621;
Valid;
Valid;
none;
none;
submit data
358.296 n/a O1C(O...
NA A:504;
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
2D3N 1.9 Å EC: 3.2.1.98 CRYSTAL STRUCTURE OF MALTOHEXAOSE-PRODUCING AMYLASE FROM BAC SP.707 COMPLEXED WITH MALTOHEXAOSE BACILLUS SP. PROTEIN-CARBOHYDRATE COMPLEX LIGAND BINDING MALTOHEXAOSE
Ref.: ROLE OF TRP140 AT SUBSITE -6 ON THE MALTOHEXAOSE PR OF MALTOHEXAOSE-PRODUCING AMYLASE FROM ALKALOPHILIC SP.707 PROTEIN SCI. V. 15 468 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2D3N - GLC C6 H12 O6 C([C@@H]1[....
2 2D3L - GLC C6 H12 O6 C([C@@H]1[....
3 1WPC - GLC GLC 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: ACI GLD GLC GLC GLC ACI GLD GLC GAL; 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
Ligand no: 2; Ligand: GLC GLC; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC 1 1
2 BGP 0.423077 0.707317
3 M6D 0.423077 0.707317
4 A6P 0.423077 0.707317
5 BG6 0.423077 0.707317
6 M6P 0.423077 0.707317
7 G6P 0.423077 0.707317
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D3N; Ligand: GLC; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 2d3n.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M51 BEZ 0.0249 0.41841 1.40515
2 3HAV SRY 0.02819 0.40868 1.67224
3 5CGM MAL 0.01485 0.41917 2.06186
4 1GJW MAL 0.03402 0.40445 2.06186
5 4S3R 7SA 0.00329 0.4009 2.26804
6 4DZ1 DAL 0.03081 0.41435 2.3166
7 1UA7 ACI GLD GLC ACI G6D BGC 0.000004545 0.53861 2.60664
8 4MPO AMP 0.04212 0.40325 2.61438
9 3WY2 BGC 0.00006813 0.51295 4.12371
10 3W9F I3P 0.03077 0.41897 5
11 2FHF GLC GLC GLC GLC 0.001304 0.43285 5.15464
12 2WW2 SWA 0.02149 0.4139 5.15464
13 3G2Y GF4 0.03984 0.41051 5.32319
14 4W93 3L9 0.000009965 0.47959 5.56701
15 1UH4 GLC GLC GLC 0.0001105 0.4768 5.7732
16 1VB9 GLC GLC GLC GLC GLC GLC 0.0001302 0.50005 6.39175
17 1ESW ACR 0.003279 0.45205 6.39175
18 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.03386 0.40825 6.55738
19 3UER BTU 0.00003516 0.55046 6.59794
20 5BRP PNG 0.009603 0.44441 7.62887
21 2ZID GLC GLC GLC 0.0001124 0.51352 8.04124
22 3AXI GLC 0.0002424 0.4925 8.04124
23 5GVR LMR 0.02244 0.42884 8.54701
24 3K8L CEY 0.00001133 0.52694 8.65979
25 3K8L MT7 0.00002266 0.49249 8.65979
26 4TVD BGC 0.00000009347 0.72521 8.86598
27 3KLL MAL 0.0004849 0.429 10.4909
28 3CZG GLC 0.01236 0.43596 10.7216
29 5JBE GLC GLC GLC GLC GLC 0.000002023 0.50558 11.134
30 1JDC GLC GLC GLC GLC 0.000001081 0.4576 13.986
31 1PIG AGL GLC HMC AGL GLC BGC 0.00001269 0.48481 14.433
32 5A2B MAL 0.000005763 0.60599 15.8763
33 3EDF ACX 0.00001463 0.53789 16.701
34 3EDF CE6 0.00002031 0.52616 16.701
35 1G94 DAF GLC DAF GLC GLC 0.000001309 0.56677 16.7411
36 2PWG CTS 0.0003862 0.4784 17.3196
37 3VM7 GLC 0.0000001453 0.7461 23.299
38 4E2O ACI G6D GLC ACI G6D BGC 0.000000405 0.62247 24.8899
39 2GVY GLC GLC 0.0000007512 0.6625 24.8954
40 2GVY BGC GLC 0.0000363 0.59182 24.8954
41 8CGT TM6 0.000006259 0.54318 26.8041
42 1QHO ABD 0.0000007406 0.49913 29.0722
43 1J0I GLC GLC GLC 0.00008603 0.53758 32.3711
44 1LWJ ACG 0.0000119 0.42553 33.3333
45 2CXG GLC G6D ACI GLC 0.00001225 0.48378 36.9072
46 1UKQ GLC ACI G6D GLC 0.00001366 0.51867 37.3196
47 3BMW GLC GLC G6D ACI GLC GLC GLC 0.000000278 0.60834 39.3814
Pocket No.: 2; Query (leader) PDB : 2D3N; Ligand: GLC 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: 2d3n.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 2d3n.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJJ MAN 0.003182 0.42936 1.64948
2 4WCX ALA 0.00183 0.48759 1.875
3 3W9F I3P 0.01549 0.44577 5
Pocket No.: 4; Query (leader) PDB : 2D3N; Ligand: GLC GLC; Similar sites found: 3
This union binding pocket(no: 4) in the query (biounit: 2d3n.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJJ MAN 0.003182 0.42936 1.64948
2 4WCX ALA 0.00183 0.48759 1.875
3 3W9F I3P 0.01549 0.44577 5
Pocket No.: 5; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC GLC GLC GLC; Similar sites found: 45
This union binding pocket(no: 5) in the query (biounit: 2d3n.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M51 BEZ 0.0278 0.41776 1.40515
2 3HAV SRY 0.03083 0.40868 1.67224
3 5CGM MAL 0.01635 0.41917 2.06186
4 1GJW MAL 0.03715 0.40445 2.06186
5 4S3R 7SA 0.002751 0.40614 2.26804
6 1UA7 ACI GLD GLC ACI G6D BGC 0.00000543 0.53861 2.60664
7 4MPO AMP 0.04533 0.40325 2.61438
8 3MBC NAP 0.01541 0.44024 3.50515
9 3WY2 BGC 0.00007862 0.51295 4.12371
10 3W9F I3P 0.03302 0.41897 5
11 2FHF GLC GLC GLC GLC 0.001496 0.43285 5.15464
12 2WW2 SWA 0.02324 0.4139 5.15464
13 3G2Y GF4 0.04214 0.41086 5.32319
14 4W93 3L9 0.00001096 0.46771 5.56701
15 1UH4 GLC GLC GLC 0.0001292 0.4768 5.7732
16 1VB9 GLC GLC GLC GLC GLC GLC 0.0001496 0.50005 6.39175
17 1ESW ACR 0.003648 0.45205 6.39175
18 3UER BTU 0.00004027 0.55046 6.59794
19 5BRP PNG 0.01051 0.44441 7.62887
20 2ZID GLC GLC GLC 0.0001511 0.51015 8.04124
21 3AXI GLC 0.0002497 0.49459 8.04124
22 3K8L CEY 0.00001341 0.52694 8.65979
23 3K8L MT7 0.00002706 0.49249 8.65979
24 4TVD BGC 0.0000001089 0.72521 8.86598
25 3KLL MAL 0.0005704 0.429 10.4909
26 3CZG GLC 0.01353 0.43596 10.7216
27 5JBE GLC GLC GLC GLC GLC 0.000001137 0.5203 11.134
28 1JDC GLC GLC GLC GLC 0.000001113 0.44637 13.986
29 1PIG AGL GLC HMC AGL GLC BGC 0.00001707 0.47168 14.433
30 5A2B MAL 0.000006633 0.60599 15.8763
31 3EDF ACX 0.00001629 0.53886 16.701
32 3EDF CE6 0.00002331 0.52655 16.701
33 1G94 DAF GLC DAF GLC GLC 0.000001672 0.56563 16.7411
34 2PWG CTS 0.0004403 0.4784 17.3196
35 3VM7 GLC 0.0000001667 0.7461 23.299
36 4E2O ACI G6D GLC ACI G6D BGC 0.0000004825 0.62247 24.8899
37 2GVY GLC GLC 0.000000872 0.6625 24.8954
38 2GVY BGC GLC 0.00004017 0.59182 24.8954
39 8CGT TM6 0.00000743 0.54314 26.8041
40 1QHO ABD 0.0000009062 0.48415 29.0722
41 1J0I GLC GLC GLC 0.00009769 0.53758 32.3711
42 1LWJ ACG 0.00001433 0.41416 33.3333
43 2CXG GLC G6D ACI GLC 0.00001492 0.48378 36.9072
44 1UKQ GLC ACI G6D GLC 0.00001569 0.51922 37.3196
45 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000003357 0.60834 39.3814
Pocket No.: 6; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2d3n.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2D3N; Ligand: GLC GLC GLC GLC; Similar sites found: 45
This union binding pocket(no: 7) in the query (biounit: 2d3n.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M51 BEZ 0.0289 0.41841 1.40515
2 5CGM MAL 0.01315 0.42598 2.06186
3 1GJW MAL 0.04035 0.40445 2.06186
4 4S3R 7SA 0.002644 0.40903 2.26804
5 1UA7 ACI GLD GLC ACI G6D BGC 0.00000641 0.53861 2.60664
6 4MPO AMP 0.04856 0.40325 2.61438
7 3MBC NAP 0.01658 0.44024 3.50515
8 3WY2 BGC 0.00008988 0.51295 4.12371
9 3W9F I3P 0.03528 0.41897 5
10 2FHF GLC GLC GLC GLC 0.0017 0.43285 5.15464
11 2WW2 SWA 0.025 0.4139 5.15464
12 3G2Y GF4 0.04597 0.41051 5.32319
13 4W93 3L9 0.00001527 0.45322 5.56701
14 1UH4 GLC GLC GLC 0.0001495 0.4768 5.7732
15 1VB9 GLC GLC GLC GLC GLC GLC 0.0001703 0.50005 6.39175
16 1ESW ACR 0.004031 0.45205 6.39175
17 3UER BTU 0.00004573 0.55046 6.59794
18 5BRP PNG 0.01144 0.44441 7.62887
19 2ZID GLC GLC GLC 0.0001457 0.51352 8.04124
20 3AXI GLC 0.0003128 0.4925 8.04124
21 3K8L CEY 0.00001568 0.52694 8.65979
22 3K8L MT7 0.00003193 0.49249 8.65979
23 4TVD BGC 0.0000001257 0.72521 8.86598
24 3KLL MAL 0.00004492 0.47246 10.4909
25 3CZG GLC 0.01474 0.43596 10.7216
26 5JBE GLC GLC GLC GLC GLC 0.000003382 0.5065 11.134
27 1JDC GLC GLC GLC GLC 0.000001527 0.43232 13.986
28 1PIG AGL GLC HMC AGL GLC BGC 0.00002101 0.45905 14.433
29 5A2B MAL 0.000007565 0.60599 15.8763
30 3EDF ACX 0.00001982 0.53789 16.701
31 3EDF CE6 0.00002755 0.52616 16.701
32 1G94 DAF GLC DAF GLC GLC 0.000001868 0.56677 16.7411
33 2PWG CTS 0.0004977 0.4784 17.3196
34 3VM7 GLC 0.0000001895 0.7461 23.299
35 4E2O ACI G6D GLC ACI G6D BGC 0.0000005684 0.62247 24.8899
36 2GVY GLC GLC 0.000001003 0.6625 24.8954
37 2GVY BGC GLC 0.00004416 0.59182 24.8954
38 8CGT TM6 0.000008682 0.54318 26.8041
39 1QHO ABD 0.000001094 0.47059 29.0722
40 1J0I GLC GLC GLC 0.00011 0.53758 32.3711
41 1LWJ ACG 0.00001617 0.40407 33.3333
42 4UYG 73B 0.04613 0.40988 33.758
43 2CXG GLC G6D ACI GLC 0.00001661 0.485 36.9072
44 1UKQ GLC ACI G6D GLC 0.00001896 0.51867 37.3196
45 3BMW GLC GLC G6D ACI GLC GLC GLC 0.0000004003 0.60834 39.3814
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