Receptor
PDB id Resolution Class Description Source Keywords
1GAH 2 Å EC: 3.2.1.3 GLUCOAMYLASE-471 COMPLEXED WITH ACARBOSE ASPERGILLUS AWAMORI HYDROLASE GLYCOSIDASE POLYSACCHARIDE DEGRADATION GLYCOPRO
Ref.: CRYSTALLOGRAPHIC COMPLEXES OF GLUCOAMYLASE WITH MALTOOLIGOSACCHARIDE ANALOGS: RELATIONSHIP OF STERE DISTORTIONS AT THE NONREDUCING END TO THE CATALYTIC MECHANISM. BIOCHEMISTRY V. 35 8319 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACR A:497;
Valid;
none;
Kd = 1 pM
645.605 C25 H43 N O18 C[C@@...
MAN A:473;
A:474;
A:475;
A:476;
A:477;
A:478;
A:479;
A:480;
A:481;
A:482;
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;
submit data
180.156 C6 H12 O6 C([C@...
NAG NAG BMA MAN MAN A:483;
Part of Protein;
none;
submit data
910.826 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN MAN MAN A:488;
Part of Protein;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1GAH 2 Å EC: 3.2.1.3 GLUCOAMYLASE-471 COMPLEXED WITH ACARBOSE ASPERGILLUS AWAMORI HYDROLASE GLYCOSIDASE POLYSACCHARIDE DEGRADATION GLYCOPRO
Ref.: CRYSTALLOGRAPHIC COMPLEXES OF GLUCOAMYLASE WITH MALTOOLIGOSACCHARIDE ANALOGS: RELATIONSHIP OF STERE DISTORTIONS AT THE NONREDUCING END TO THE CATALYTIC MECHANISM. BIOCHEMISTRY V. 35 8319 1996
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GAI Ki = 10 nM GAC C25 H45 N O18 C[C@@H]1[C....
2 1DOG Ki = 96 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 1AGM Kd ~ 1 pM ACR C25 H43 N O18 C[C@@H]1[C....
4 1GAH Kd = 1 pM ACR C25 H43 N O18 C[C@@H]1[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GAI Ki = 10 nM GAC C25 H45 N O18 C[C@@H]1[C....
2 1DOG Ki = 96 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 1AGM Kd ~ 1 pM ACR C25 H43 N O18 C[C@@H]1[C....
4 1GAH Kd = 1 pM ACR C25 H43 N O18 C[C@@H]1[C....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1GAI Ki = 10 nM GAC C25 H45 N O18 C[C@@H]1[C....
2 1DOG Ki = 96 uM NOJ C6 H13 N O4 C1[C@@H]([....
3 1AGM Kd ~ 1 pM ACR C25 H43 N O18 C[C@@H]1[C....
4 1GAH Kd = 1 pM ACR C25 H43 N O18 C[C@@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACR; Similar ligands found: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 QPS 1 1
2 ACR 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 AAO 0.730337 1
7 ARE 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 ACR GLC 0.593407 0.956522
12 ACR GLC GLC GLC GLC 0.593407 0.956522
13 6SA 0.586538 1
14 QV4 0.578947 1
15 TXT 0.571429 0.87234
16 GAC 0.571429 0.87234
17 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.916667
18 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.916667
19 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.916667
20 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.916667
21 BGC GLC DAF GLC GLC GLC DAF 0.495413 0.897959
22 HMC AGL GLC 0.484211 0.93617
23 MLR 0.481013 0.733333
24 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
25 MAN BMA BMA 0.481013 0.733333
26 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
27 CTR 0.481013 0.733333
28 MAN BMA BMA BMA BMA 0.481013 0.733333
29 CE6 0.481013 0.733333
30 GLC GLC GLC GLC GLC 0.481013 0.733333
31 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
32 CE8 0.481013 0.733333
33 CE5 0.481013 0.733333
34 DXI 0.481013 0.733333
35 GLA GAL GLC 0.481013 0.733333
36 BMA BMA BMA 0.481013 0.733333
37 BGC BGC BGC GLC 0.481013 0.733333
38 CTT 0.481013 0.733333
39 BGC GLC GLC GLC 0.481013 0.733333
40 GLC GAL GAL 0.481013 0.733333
41 BMA BMA BMA BMA BMA 0.481013 0.733333
42 MT7 0.481013 0.733333
43 B4G 0.481013 0.733333
44 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
45 GLC BGC BGC BGC BGC 0.481013 0.733333
46 BGC GLC GLC GLC GLC 0.481013 0.733333
47 BMA MAN BMA 0.481013 0.733333
48 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
49 GLC GLC BGC 0.481013 0.733333
50 BGC GLC GLC 0.481013 0.733333
51 CEX 0.481013 0.733333
52 GAL GAL GAL 0.481013 0.733333
53 GLC BGC BGC 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
56 GLC GLC BGC GLC GLC GLC GLC 0.481013 0.733333
57 GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
58 CT3 0.481013 0.733333
59 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
60 GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
61 CEY 0.481013 0.733333
62 MTT 0.481013 0.733333
63 ACR GLC GLC GLC 0.480769 0.956522
64 GLC GLC AGL HMC GLC 0.480769 0.956522
65 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.895833
66 GLC GLC DAF BGC 0.480769 0.956522
67 GLC GLC ACI G6D GLC GLC 0.480769 0.956522
68 NGA GAL BGC 0.461538 0.836735
69 BMA BMA BMA BMA BMA BMA MAN 0.457831 0.717391
70 MAN BMA BMA BMA BMA BMA 0.457831 0.717391
71 AGL GLC HMC AGL GLC BGC 0.449541 0.895833
72 BGC BGC BGC BGC 0.448276 0.733333
73 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
74 GLC AGL GLC HMC 0.447619 0.93617
75 GLC ACI GLD GAL 0.442308 0.956522
76 GLC ACI G6D GLC 0.442308 0.956522
77 GLC GLC GLC G6D ADH GLC 0.435185 0.897959
78 NGA GLA GAL BGC 0.434343 0.836735
79 LBT 0.43038 0.733333
80 BGC GLC 0.43038 0.733333
81 N9S 0.43038 0.733333
82 LAT 0.43038 0.733333
83 BGC GAL 0.43038 0.733333
84 GLC BGC 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 MAB 0.43038 0.733333
87 GLA GAL 0.43038 0.733333
88 BMA BMA 0.43038 0.733333
89 GLC GAL 0.43038 0.733333
90 CBK 0.43038 0.733333
91 BMA GAL 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 MAL MAL 0.43038 0.717391
94 MAL 0.43038 0.733333
95 GLA GLA 0.43038 0.733333
96 B2G 0.43038 0.733333
97 CBI 0.43038 0.733333
98 GAL GLC 0.43038 0.733333
99 ACI GLD GLC GAL 0.43 0.851064
100 DAF BGC GLC 0.43 0.851064
101 DAF GLC GLC 0.43 0.851064
102 BMA BMA GLA BMA BMA 0.423913 0.733333
103 BGC GAL FUC 0.422222 0.755556
104 GLC GAL FUC 0.422222 0.755556
105 FUC GAL GLC 0.422222 0.755556
106 LAT FUC 0.422222 0.755556
107 FUC LAT 0.422222 0.755556
108 GAL NGA GLA BGC GAL 0.415842 0.836735
109 GLC GLC G6D ACI GLC GLC GLC 0.415094 0.851064
110 GLC GLC GLC BGC 0.413043 0.733333
111 GLA GAL GAL 0.402299 0.733333
112 GLA GAL BGC 0.402299 0.733333
113 ACI GLD GLC ACI G6D BGC 0.401869 0.816327
114 ACI G6D GLC ACI G6D BGC 0.401869 0.816327
115 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.401869 0.816327
116 DAF GLC DAF GLC GLC 0.401869 0.816327
117 AC1 GLC AC1 BGC 0.401869 0.816327
118 BGC GLC AC1 GLC GLC GLC AC1 0.401869 0.816327
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GAH; Ligand: ACR; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 1gah.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3WIR BGC 0.00635 0.42666 1.91083
2 5M7Y MAN MAN MAN 0.00002603 0.51362 2.75862
3 1OS1 PYR 0.0145 0.40661 2.76008
4 1OS1 ATP 0.01514 0.40444 2.76008
5 3QRY DMJ 0.000006142 0.49011 4.46009
6 2JF4 VDM 0.007479 0.41126 4.85981
7 4KTP BGC 0.007526 0.42533 4.88323
8 3W7T BMA 0.002318 0.43079 5.52017
9 5BX3 NOJ 0.004414 0.40743 6.15711
10 1ULV ACR 0.00000000003169 0.77723 11.465
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