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: 124
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 ARE 0.540816 0.87234
7 AAO 0.540816 0.87234
8 ACI GLD GLC GAL 0.538462 0.931818
9 DAF GLC GLC 0.538462 0.931818
10 DAF BGC GLC 0.538462 0.931818
11 ACG 0.535354 0.833333
12 3SA 0.516484 0.87234
13 7SA 0.514852 0.836735
14 GLC BGC BGC BGC BGC BGC 0.5 0.767442
15 MT7 0.5 0.767442
16 GLC BGC BGC 0.5 0.767442
17 GLC BGC GLC 0.5 0.767442
18 GLA GAL GLC 0.5 0.767442
19 CEY 0.5 0.767442
20 BMA BMA BMA 0.5 0.767442
21 MAN BMA BMA 0.5 0.767442
22 DXI 0.5 0.767442
23 BGC GLC GLC GLC 0.5 0.767442
24 GLC GLC GLC GLC GLC 0.5 0.767442
25 BGC BGC BGC GLC 0.5 0.767442
26 AC1 GLC AC1 BGC 0.5 0.891304
27 CTR 0.5 0.767442
28 MLR 0.5 0.767442
29 BGC GLC AC1 GLC GLC GLC AC1 0.5 0.891304
30 CE5 0.5 0.767442
31 CE8 0.5 0.767442
32 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.5 0.891304
33 BGC GLC GLC 0.5 0.767442
34 ACI G6D GLC ACI G6D BGC 0.5 0.891304
35 CTT 0.5 0.767442
36 GLC GLC BGC GLC GLC GLC GLC 0.5 0.767442
37 GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
38 GLC GAL GAL 0.5 0.767442
39 MTT 0.5 0.767442
40 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
41 MAN MAN BMA BMA BMA BMA 0.5 0.767442
42 CEX 0.5 0.767442
43 BMA BMA BMA BMA BMA 0.5 0.767442
44 BMA MAN BMA 0.5 0.767442
45 BGC GLC GLC GLC GLC GLC GLC 0.5 0.767442
46 BGC GLC GLC GLC GLC 0.5 0.767442
47 B4G 0.5 0.767442
48 GAL GAL GAL 0.5 0.767442
49 GLC GLC GLC GLC GLC GLC GLC 0.5 0.767442
50 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.5 0.767442
51 GLC GLC BGC 0.5 0.767442
52 GLC BGC BGC BGC BGC 0.5 0.767442
53 CT3 0.5 0.767442
54 CE6 0.5 0.767442
55 MAN BMA BMA BMA BMA 0.5 0.767442
56 DAF GLC DAF GLC GLC 0.5 0.891304
57 ACI GLD GLC ACI G6D BGC 0.5 0.891304
58 BGC BGC BGC BGC BGC BGC 0.5 0.767442
59 BMA BMA BMA BMA BMA BMA 0.5 0.767442
60 ABC 0.485714 0.833333
61 DAF BGC 0.483516 0.931818
62 DAF GLC 0.483516 0.931818
63 NGA GAL BGC 0.477273 0.87234
64 MAN BMA BMA BMA BMA BMA 0.475 0.75
65 BMA BMA BMA BMA BMA BMA MAN 0.475 0.75
66 GLC GLC G6D ACI GLC GLC GLC 0.47 0.931818
67 BGC BGC BGC BGC 0.464286 0.767442
68 BGC BGC BGC BGC BGC BGC BGC BGC 0.464286 0.767442
69 NGA GLA GAL BGC 0.447917 0.87234
70 GLA GLA 0.447368 0.767442
71 LAT 0.447368 0.767442
72 CBI 0.447368 0.767442
73 BGC GAL 0.447368 0.767442
74 BGC GLC 0.447368 0.767442
75 LBT 0.447368 0.767442
76 GLC GAL 0.447368 0.767442
77 B2G 0.447368 0.767442
78 GLC BGC 0.447368 0.767442
79 MAL MAL 0.447368 0.75
80 GAL BGC 0.447368 0.767442
81 CBK 0.447368 0.767442
82 BMA GAL 0.447368 0.767442
83 GAL GLC 0.447368 0.767442
84 MAB 0.447368 0.767442
85 MAL 0.447368 0.767442
86 BGC BMA 0.447368 0.767442
87 GLA GAL 0.447368 0.767442
88 BMA BMA 0.447368 0.767442
89 N9S 0.447368 0.767442
90 IAB 0.439252 0.87234
91 BMA BMA GLA BMA BMA 0.438202 0.767442
92 FUC GAL GLC 0.436782 0.790698
93 LAT FUC 0.436782 0.790698
94 BGC GAL FUC 0.436782 0.790698
95 GLC GAL FUC 0.436782 0.790698
96 FUC LAT 0.436782 0.790698
97 6SA 0.433628 0.87234
98 GLC G6D ADH GLC 0.43 0.931818
99 GLC G6D ACI GLC 0.43 0.931818
100 GLC ACI G6D BGC 0.43 0.931818
101 GLC ACI GLD GLC 0.43 0.931818
102 GAL NGA GLA BGC GAL 0.428571 0.87234
103 GLC GLC GLC BGC 0.426966 0.767442
104 BGC BGC GLC 0.421687 0.767442
105 ACR GLC GLC GLC GLC 0.42 0.833333
106 ACR GLC 0.42 0.833333
107 GLA GAL GAL 0.416667 0.767442
108 GLA GAL BGC 0.416667 0.767442
109 QV4 0.413462 0.87234
110 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.411215 0.78
111 GLC GLC DAF BGC 0.411215 0.833333
112 GLC GLC ACI G6D GLC GLC 0.411215 0.833333
113 ACR GLC GLC GLC 0.411215 0.833333
114 GLC GLC AGL HMC GLC 0.411215 0.833333
115 BGC BGC XYS BGC 0.410526 0.772727
116 QPU 0.408602 0.911111
117 BGC BGC BGC XYS BGC BGC 0.408163 0.772727
118 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.408163 0.772727
119 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.408163 0.772727
120 G3I 0.404494 0.829787
121 G2I 0.404494 0.829787
122 BGC GLC DAF GLC GLC GLC DAF 0.403509 0.82
123 DEL 0.402439 0.790698
124 BGC GLA GAL FUC 0.4 0.790698
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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