Receptor
PDB id Resolution Class Description Source Keywords
1QHO 1.7 Å EC: 3.2.1.133 FIVE-DOMAIN ALPHA-AMYLASE FROM BACILLUS STEAROTHERMOPHILUS, MALTOSE/ACARBOSE COMPLEX GEOBACILLUS STEAROTHERMOPHILUS AMYLASE GLYCOSIDE HYDROLASE STARCH DEGRADATION HYDROLASE
Ref.: X-RAY STRUCTURE OF NOVAMYL, THE FIVE-DOMAIN "MALTOG ALPHA-AMYLASE FROM BACILLUS STEAROTHERMOPHILUS: MAL ACARBOSE COMPLEXES AT 1.7A RESOLUTION. BIOCHEMISTRY V. 38 8385 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:701;
A:702;
A:703;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
SO4 A:704;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
GLC GLC B:1;
C:1;
Valid;
Valid;
none;
none;
submit data
360.312 n/a OCC1C...
BGC GLC AGL GLC GLC GLC D:1;
Valid;
none;
submit data
974.886 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QHO 1.7 Å EC: 3.2.1.133 FIVE-DOMAIN ALPHA-AMYLASE FROM BACILLUS STEAROTHERMOPHILUS, MALTOSE/ACARBOSE COMPLEX GEOBACILLUS STEAROTHERMOPHILUS AMYLASE GLYCOSIDE HYDROLASE STARCH DEGRADATION HYDROLASE
Ref.: X-RAY STRUCTURE OF NOVAMYL, THE FIVE-DOMAIN "MALTOG ALPHA-AMYLASE FROM BACILLUS STEAROTHERMOPHILUS: MAL ACARBOSE COMPLEXES AT 1.7A RESOLUTION. BIOCHEMISTRY V. 38 8385 1999
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1QHP - GLC GLC n/a n/a
2 1QHO - GLC GLC 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 1 families.
1 1QHP - GLC GLC n/a n/a
2 1QHO - GLC GLC n/a n/a
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1I75 - NOJ C6 H13 N O4 C1[C@@H]([....
2 1V3M - GAL C6 H12 O6 C([C@@H]1[....
3 1V3L - GLC GLC GLD ACI n/a n/a
4 1UKT ic50 > 5600 uM GAL GLC GLD ACI n/a n/a
5 1UKQ ic50 = 0.33 uM GLC BGC G6D ACI n/a n/a
6 1DED - BGC GLC AC1 n/a n/a
7 1UKS ic50 = 3300 uM GLC GAL GLD ACI n/a n/a
8 1CXH - GLC GLC GLC GLC n/a n/a
9 1CGV - GLC GLC n/a n/a
10 1EO5 - GLC GLC GLC n/a n/a
11 1DTU - GLC GLC n/a n/a
12 1OT1 - BGC GLC GLC GLC n/a n/a
13 1KCL - GLC C6 H12 O6 C([C@@H]1[....
14 1CXI - GLC GLC n/a n/a
15 1D3C - GLC GLC n/a n/a
16 1CGY - GLC GLC n/a n/a
17 1PJ9 - GLC C6 H12 O6 C([C@@H]1[....
18 1EO7 - GLC GLC GLC n/a n/a
19 1CXK - GLC GLC n/a n/a
20 2CXG - GLC G6D ACI GLC n/a n/a
21 1CXE - GLC GLC GLC GLC n/a n/a
22 1KCK - GLC G6D ADH GLC n/a n/a
23 1OT2 - BGC GLC GLC GLC n/a n/a
24 1PEZ - BGC GLC n/a n/a
25 1CDG - GLC GLC n/a n/a
26 1QHP - GLC GLC n/a n/a
27 1QHO - GLC GLC n/a n/a
28 3BMW - GLC GLC GLC G6D ACI GLC GLC n/a n/a
29 5CGT - GLC C6 H12 O6 C([C@@H]1[....
30 9CGT - Z9E 4SG GLC 4SG GLC n/a n/a
31 8CGT - 4SG GLC 4SG GLC 4SG GLC n/a n/a
32 1CGU - GLC GLC n/a n/a
33 3CGT - GLC GLC GLC GLC GLC GLC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC; Similar ligands found: 67
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA 1 1
2 MAN 1 1
3 BGC GAL 1 1
4 WOO 1 1
5 GLC GLC 1 1
6 GXL 1 1
7 GLA 1 1
8 GAL GAL 1 1
9 ALL 1 1
10 GAL 1 1
11 BGC 1 1
12 GLC 1 1
13 GIV 1 1
14 FUB 0.653846 0.866667
15 BDR 0.653846 0.866667
16 32O 0.653846 0.866667
17 AHR 0.653846 0.866667
18 Z6J 0.653846 0.866667
19 RIB 0.653846 0.866667
20 BGC GLC GLC GLC GLC GLC 0.488889 0.848485
21 BGC GLC GLC GLC GLC 0.488889 0.848485
22 EMZ 0.472222 0.794118
23 M6P 0.461538 0.675
24 BGP 0.461538 0.675
25 BG6 0.461538 0.675
26 G6P 0.461538 0.675
27 M6D 0.461538 0.675
28 A6P 0.461538 0.675
29 2H5 0.457143 0.875
30 X6X 0.457143 0.777778
31 GCS 0.457143 0.777778
32 SHG 0.457143 0.875
33 1GN 0.457143 0.777778
34 95Z 0.457143 0.777778
35 G2F 0.457143 0.875
36 GAF 0.457143 0.875
37 G3F 0.457143 0.875
38 2FG 0.457143 0.875
39 PA1 0.457143 0.777778
40 GAL GLA 0.454545 0.848485
41 SGC BGC 0.444444 0.8
42 3MG 0.444444 0.875
43 ZB1 0.444444 0.875
44 YIO 0.441176 0.870968
45 2GS 0.432432 0.875
46 AHR AHR 0.428571 0.764706
47 GLF 0.428571 0.84375
48 FUC GAL 0.416667 0.848485
49 GLC GLC GLC GLC BGC GLC GLC 0.416667 0.848485
50 MAN BMA BMA BMA BMA BMA BMA 0.416667 0.848485
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
52 BGC BGC BGC 0.408163 0.848485
53 BGC BGC BGC BGC BGC 0.408163 0.848485
54 SGC SGC BGC 0.408163 0.8
55 GLC BGC BGC BGC 0.408163 0.848485
56 BGC BGC BGC BGC BGC BGC 0.408163 0.848485
57 BGC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
58 YIO GAL 0.405405 0.771429
59 NGA 0.404762 0.7
60 HSQ 0.404762 0.7
61 BM3 0.404762 0.7
62 NDG 0.404762 0.7
63 A2G 0.404762 0.7
64 NAG 0.404762 0.7
65 AHR AHR AHR AHR AHR 0.4 0.764706
66 AHR AHR AHR AHR 0.4 0.764706
67 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Ligand no: 2; Ligand: BGC GLC AGL GLC GLC GLC; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC AGL GLC GLC GLC 1 1
2 GLC GLC GLC G6D ACI GLC GLC 0.670455 0.895833
3 GLC GLC AGL HMC GLC 0.641304 0.86
4 GLC GLC G6D GLC ACI GLC 0.641304 0.86
5 GLC GLC AC1 GLC GLC GLC 0.641304 0.86
6 GLC GLC GLC GLC BGC GLC GLC 0.628571 0.717391
7 MAN BMA BMA BMA BMA BMA BMA 0.628571 0.717391
8 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.628571 0.717391
9 GLC BGC G6D ACI 0.625 0.895833
10 GAL GLC GLD ACI 0.616279 0.895833
11 GLC GLC G6D ACI 0.597826 0.86
12 GLC GLC GLC GLC GLC GLC AC1 0.571429 0.86
13 GLC GLC GLC AC1 0.571429 0.86
14 BGC GLC AC1 GLC GLC GLC AC1 0.56383 0.86
15 GLC GLC GLC DAF DAF 0.56383 0.86
16 BGC G6D GLC ACI G6D ACI 0.56383 0.86
17 BGC DAF 0.55814 0.895833
18 BGC BGC BGC BGC BGC BGC BGC BGC 0.556962 0.717391
19 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.556701 0.807692
20 GLC GLC AC1 0.531646 0.913043
21 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.52381 0.717391
22 BMA BMA BMA BMA GLA 0.52381 0.717391
23 GLC AC1 GLC AC1 0.52 0.826923
24 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.52 0.826923
25 GLC GLC G6D GLC ACI G6D ACI 0.52 0.826923
26 BGC GLC AGL GLC HMC AGL 0.514852 0.807692
27 BGC GLC GLC GLC 0.511905 0.717391
28 GLC GLC GLC GLC GLC 0.511905 0.717391
29 BGC GAL GLA 0.506329 0.717391
30 BGC GAL NGA GAL 0.505618 0.93617
31 BGC GAL FUC GLA 0.494382 0.73913
32 BGC GLA GAL 0.493151 0.717391
33 GLC GAL BGC FUC 0.488095 0.73913
34 BGC GAL FUC 0.488095 0.73913
35 G2F BGC BGC BGC BGC BGC 0.481928 0.647059
36 G2F SHG BGC BGC 0.481481 0.66
37 MAN BMA BMA 0.481481 0.6875
38 ARE 0.480392 0.82
39 AAO 0.480392 0.82
40 BGC GAL NGA 0.477273 0.93617
41 BGC GLC DAF GLC GLC GLC DAF 0.477064 0.796296
42 BGC GLC AC1 GLC AC1 0.477064 0.796296
43 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.47561 0.702128
44 BGC GAL GLA NGA GAL 0.473684 0.93617
45 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.468085 0.6875
46 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.468085 0.6875
47 BGC BGC BGC BGC BGC XYS 0.468085 0.6875
48 BGC GLC GLC 0.464286 0.717391
49 BMA BMA BMA BMA 0.464286 0.680851
50 GLC GLC AGL HMC 0.460784 0.769231
51 TXT 0.458333 0.854167
52 MGL GAL 0.454545 0.723404
53 BGC GLC AC1 0.45283 0.86
54 BGC GAL GLA NGA 0.447917 0.93617
55 BGC FUC GAL 0.447059 0.73913
56 GLC BGC FUC GAL 0.447059 0.73913
57 BGC BGC BGC XYS BGC XYS 0.446809 0.6875
58 BGC 5VQ GAL GLA 0.445783 0.693878
59 FUC GAL 0.443038 0.717391
60 FRU BGC BGC BGC 0.44186 0.647059
61 BGC BGC BGC XYS 0.44086 0.6875
62 GLC EDO GLC 0.432099 0.6875
63 BGC GAL NAG GAL 0.431579 0.93617
64 GLC NBU GAL GLA 0.430233 0.666667
65 BGC BGC BGC XYS XYS GAL GAL 0.43 0.6875
66 NDG GAL 0.423529 0.728814
67 BGC BGC BGC XYS BGC XYS GAL 0.421569 0.6875
68 BGC OXZ BGC 0.420455 0.678571
69 GLC GLC FRU 0.419355 0.647059
70 BGC GAL NAG NAG GAL GAL 0.415094 0.88
71 GLC GAL EMB GAL MEC 0.415094 0.706897
72 QV4 0.413462 0.82
73 GLC GAL NAG GAL FUC GLA 0.412844 0.916667
74 ACG 0.407407 0.784314
75 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.40566 0.6875
76 BGC GAL NAG GAL FUC 0.40566 0.916667
77 BGC BGC BGC XYS BGC XYS XYS GAL 0.40566 0.6875
78 BGC XGP 0.404762 0.62963
79 G2I 0.404494 0.745098
80 G3I 0.404494 0.745098
81 BGC BGC XYS GAL 0.404255 0.6875
82 BGC Z9D 0.402439 0.702128
83 GLC GLC G6D ADH GLC GLC 0.402174 0.84
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC; Similar ligands found: 137
No: Ligand Similarity coefficient
1 BGC GLC 0.9998
2 GLC BGC 0.9998
3 BGC BGC 0.9995
4 SHG BGC 0.9950
5 NOJ GLC 0.9866
6 TW7 GLC 0.9819
7 ABL 0.9809
8 RR7 GLC 0.9769
9 MAN GLC 0.9758
10 GLF B8D 0.9725
11 BGC Z9D 0.9701
12 BMA BGC 0.9681
13 VDM 0.9677
14 GDQ GLC 0.9660
15 GLC GLA 0.9620
16 MA1 GLC 0.9606
17 BDF GLC 0.9563
18 GCS GCS 0.9561
19 GLC IFM 0.9533
20 GLC DMJ 0.9533
21 GLC 7LQ 0.9524
22 9MR 0.9514
23 BGC GLA 0.9512
24 PA1 GCS 0.9485
25 RZM 0.9455
26 GLC GAL 0.9449
27 FRU GLC 0.9443
28 7D1 MAN 0.9427
29 BMA GAL 0.9409
30 SGC GLC 0.9403
31 IFM MAN 0.9398
32 MYG 0.9392
33 MAN IFM 0.9389
34 BGC OXZ 0.9373
35 BMA MAN 0.9361
36 DMJ MAN 0.9357
37 DGO Z61 0.9338
38 MAN G63 0.9335
39 DGO MAN 0.9332
40 MAN MNM 0.9332
41 MAN MAN 0.9325
42 MMA MAN 0.9313
43 BMA GLA 0.9307
44 IDC 0.9300
45 IFM BGC 0.9298
46 IFM BMA 0.9239
47 Z9N GLC 0.9205
48 GLA GLA 0.9196
49 ZEL MAN 0.9192
50 XYP GCU 0.9176
51 BMA BMA 0.9164
52 3CU GLC 0.9110
53 GLC EDO GLC 0.9109
54 ISX 0.9090
55 MBG GLA 0.9090
56 BQZ 0.9079
57 NOJ BGC 0.9076
58 OTU 0.9075
59 RAM GAD 0.9073
60 XMM 0.9058
61 MAN BMA 0.9057
62 GCU BGC 0.9050
63 MA3 MA2 0.9031
64 BEM BEM 0.9025
65 D2M 0.9015
66 145 0.8995
67 7K2 0.8994
68 BMA IFM 0.8992
69 FRU GAL 0.8991
70 BEM LGU 0.8977
71 IXM 0.8972
72 MHD GAL 0.8955
73 Z5L MAN 0.8946
74 NKH 0.8934
75 LG9 GLC 0.8924
76 XYP XYP 0.8911
77 GLC FRU 0.8902
78 GLC G6P 0.8884
79 MVL BMA 0.8878
80 GLO BGC 0.8878
81 ADA ADA 0.8876
82 MSX MAN 0.8872
83 GAL FUC 0.8837
84 GAA 0.8830
85 FEQ 0.8815
86 EGA GLA 0.8808
87 GLA BEZ 0.8808
88 GTR AQA 0.8806
89 GPM GLC 0.8798
90 DSQ 0.8794
91 TTZ 0.8780
92 DTK 0.8775
93 6EN 0.8773
94 PNA 0.8756
95 NQK 0.8729
96 AHR FUB 0.8724
97 QRP 0.8720
98 683 0.8717
99 XYS XYS 0.8713
100 QUE 0.8699
101 4P8 0.8697
102 TOP 0.8693
103 JMS 0.8692
104 GTR ADA 0.8684
105 IW1 0.8683
106 SDT 0.8682
107 NQE 0.8678
108 FHI 0.8678
109 FUB FUB 0.8667
110 PNW 0.8665
111 BNY 0.8663
112 2AX 0.8660
113 IPD MAN 0.8655
114 ZT2 0.8651
115 1FL 0.8650
116 NE1 0.8648
117 581 0.8637
118 64I 0.8635
119 DIF 0.8634
120 A7M 0.8603
121 XTS 0.8598
122 GS1 GS1 0.8593
123 041 0.8588
124 6J3 0.8583
125 BRY 0.8579
126 EZB 0.8578
127 AD3 0.8576
128 4GU 0.8571
129 CC6 0.8570
130 BWG 0.8568
131 IW6 0.8568
132 6BK 0.8562
133 SMI 0.8559
134 DY9 0.8555
135 17C 0.8553
136 Q7U 0.8547
137 3CA 0.8521
Ligand no: 2; Ligand: BGC GLC AGL GLC GLC GLC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QHO; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qho.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QHO; Ligand: GLC GLC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1qho.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QHO; Ligand: BGC GLC AGL GLC GLC GLC; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 1qho.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3VM7 GLC 44.3089
2 5A2B GLC GLC 46.0765
3 4E2O BGC G6D GLC ACI G6D ACI 48.8987
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