Receptor
PDB id Resolution Class Description Source Keywords
1GAI 1.7 Å EC: 3.2.1.3 GLUCOAMYLASE-471 COMPLEXED WITH D-GLUCO-DIHYDROACARBOSE 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
GAC A:498;
Valid;
none;
Ki = 10 nM
647.621 C25 H45 N O18 C[C@@...
MAN A:474;
A:475;
A:476;
A:477;
A:478;
A:479;
A:480;
A:481;
A:482;
A:483;
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:484;
Part of Protein;
none;
submit data
910.826 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN MAN MAN A:489;
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: GAC; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 GAC 1 1
2 TXT 1 1
3 ABD 0.616279 0.891304
4 ACR 0.571429 0.87234
5 QPS 0.571429 0.87234
6 DAF GLC GLC 0.561798 0.955556
7 DAF BGC GLC 0.561798 0.955556
8 ACI GLD GLC GAL 0.561798 0.955556
9 ARE 0.540816 0.87234
10 AAO 0.540816 0.87234
11 ACG 0.535354 0.833333
12 3SA 0.516484 0.87234
13 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.515464 0.914894
14 ACI GLD GLC ACI G6D BGC 0.515464 0.914894
15 DAF GLC DAF GLC GLC 0.515464 0.914894
16 AC1 GLC AC1 BGC 0.515464 0.914894
17 BGC GLC AC1 GLC GLC GLC AC1 0.515464 0.914894
18 ACI G6D GLC ACI G6D BGC 0.515464 0.914894
19 7SA 0.514852 0.836735
20 DAF BGC 0.505618 0.955556
21 DAF GLC 0.505618 0.955556
22 MLR 0.5 0.767442
23 MT7 0.5 0.767442
24 BMA BMA BMA BMA BMA BMA 0.5 0.767442
25 GLC GAL GAL 0.5 0.767442
26 GLC BGC BGC BGC BGC 0.5 0.767442
27 GLC BGC BGC BGC BGC BGC 0.5 0.767442
28 GLC BGC BGC 0.5 0.767442
29 BGC GLC GLC 0.5 0.767442
30 B4G 0.5 0.767442
31 MAN MAN BMA BMA BMA BMA 0.5 0.767442
32 CTT 0.5 0.767442
33 MAN BMA BMA BMA BMA BMA 0.5 0.767442
34 BGC BGC BGC 0.5 0.767442
35 BGC BGC GLC 0.5 0.767442
36 BGC BGC BGC GLC 0.5 0.767442
37 MAN BMA BMA BMA BMA 0.5 0.767442
38 BGC BGC BGC BGC BGC 0.5 0.767442
39 GLC BGC BGC BGC 0.5 0.767442
40 BMA BMA BMA BMA BMA 0.5 0.767442
41 GLC GLC BGC 0.5 0.767442
42 BMA MAN BMA 0.5 0.767442
43 CEY 0.5 0.767442
44 CEX 0.5 0.767442
45 GAL GAL GAL 0.5 0.767442
46 CE8 0.5 0.767442
47 BGC GLC GLC GLC GLC 0.5 0.767442
48 MAN BMA BMA 0.5 0.767442
49 GLA GAL GLC 0.5 0.767442
50 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
51 GLA GAL BGC 0.5 0.767442
52 BMA BMA BMA 0.5 0.767442
53 CTR 0.5 0.767442
54 BGC GLC GLC GLC 0.5 0.767442
55 BGC BGC BGC BGC BGC BGC 0.5 0.767442
56 MTT 0.5 0.767442
57 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
58 BGC GLC GLC GLC GLC GLC GLC 0.5 0.767442
59 GLC GLC GLC GLC GLC 0.5 0.767442
60 DXI 0.5 0.767442
61 GLC BGC GLC 0.5 0.767442
62 CE5 0.5 0.767442
63 CT3 0.5 0.767442
64 BGC BGC BGC BGC 0.5 0.767442
65 CE6 0.5 0.767442
66 ABC 0.485714 0.833333
67 NGA GAL BGC 0.477273 0.87234
68 GLC GLC G6D ACI GLC GLC GLC 0.47 0.955556
69 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.767442
70 NGA GLA GAL BGC 0.447917 0.87234
71 B2G 0.447368 0.767442
72 LBT 0.447368 0.767442
73 LAT 0.447368 0.767442
74 N9S 0.447368 0.767442
75 BMA GAL 0.447368 0.767442
76 CBI 0.447368 0.767442
77 CBK 0.447368 0.767442
78 BGC GAL 0.447368 0.767442
79 GLC GAL 0.447368 0.767442
80 MAB 0.447368 0.767442
81 BGC BMA 0.447368 0.767442
82 GAL BGC 0.447368 0.767442
83 MAL 0.447368 0.767442
84 GLA GAL 0.447368 0.767442
85 GLA GLA 0.447368 0.767442
86 BMA BMA BMA BMA 0.447059 0.727273
87 IAB 0.439252 0.87234
88 BMA BMA GLA BMA BMA 0.438202 0.767442
89 BGC GAL FUC 0.436782 0.790698
90 GLC GAL FUC 0.436782 0.790698
91 LAT FUC 0.436782 0.790698
92 FUC GAL GLC 0.436782 0.790698
93 8B7 0.436782 0.790698
94 6SA 0.433628 0.87234
95 GLC ACI GLD GLC 0.43 0.955556
96 GLC G6D ACI GLC 0.43 0.955556
97 ACR GLC 0.43 0.836735
98 GLC G6D ADH GLC 0.43 0.955556
99 ACR GLC GLC GLC GLC 0.43 0.836735
100 GLC ACI G6D BGC 0.43 0.955556
101 GAL NGA GLA BGC GAL 0.428571 0.87234
102 GLC GLC GLC BGC 0.426966 0.767442
103 GLA GAL GAL 0.416667 0.767442
104 QV4 0.413462 0.87234
105 GLC GLC DAF BGC 0.411215 0.836735
106 GLC GLC ACI G6D GLC GLC 0.411215 0.836735
107 GLC GLC AGL HMC GLC 0.411215 0.836735
108 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.411215 0.784314
109 ACR GLC GLC GLC 0.411215 0.836735
110 BGC BGC XYS BGC 0.410526 0.772727
111 QPU 0.408602 0.911111
112 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.772727
113 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.772727
114 BGC BGC BGC XYS BGC BGC 0.408163 0.772727
115 XYT 0.406977 0.622642
116 G3I 0.404494 0.829787
117 G2I 0.404494 0.829787
118 DEL 0.402439 0.790698
119 BGC GLA GAL FUC 0.4 0.790698
120 BGC GLC DAF GLC GLC GLC DAF 0.4 0.843137
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1GAH; Ligand: ACR; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1gah.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1ULV ACR 11.465
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