Receptor
PDB id Resolution Class Description Source Keywords
1KXH 2.3 Å EC: 3.2.1.1 CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN AN INACTIVE MUTANT PSYCHROPHILIC ALPHA-AMYLASE (D174N) AND ACARBOSE PSEUDOALTEROMONAS HALOPLANKTIS (BETA/ALPHA)8 BARREL HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE OF A TRANSGLYCOSYLATION R TERNARY COMPLEXES OF A PSYCHROPHILIC ALPHA-AMYLASE. BIOCHEMISTRY V. 41 4273
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACR A:598;
Valid;
none;
submit data
645.605 C25 H43 N O18 C[C@@...
CA A:800;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CL A:900;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G94 1.74 Å EC: 3.2.1.1 CRYSTAL STRUCTURE ANALYSIS OF THE TERNARY COMPLEX BETWEEN PSYCHROPHILIC ALPHA AMYLASE FROM PSEUDOALTEROMONAS HALOPLANC OMPLEX WITH A HEPTA-SACCHARIDE AND A TRIS MOLECULE PSEUDOALTEROMONAS HALOPLANKTIS BETA-ALPHA-8-BARREL 3 DOMAIN STRUCTURE HYDROLASE
Ref.: CRYSTALLOGRAPHIC EVIDENCE OF A TRANSGLYCOSYLATION R TERNARY COMPLEXES OF A PSYCHROPHILIC ALPHA-AMYLASE. BIOCHEMISTRY V. 41 4273 2002
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1G94 - DAF GLC DAF GLC GLC n/a n/a
2 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
3 1G9H - DAF BGC n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1G94 - DAF GLC DAF GLC GLC n/a n/a
2 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
3 1G9H - DAF BGC n/a n/a
50% Homology Family (42)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3OLE Ki = 0.0147 uM ACI G6D GLC ACI G6D GLC GLC n/a n/a
2 5EMY - 5QP C13 H24 O10 C1[C@H]([C....
3 1XD0 Ki = 0.075 uM ARE C31 H53 N O23 C[C@@H]1[C....
4 1U2Y Ki = 18 mM GOX C6 H12 N2 O5 C([C@@H]1[....
5 3OLD Ki = 1.25 uM GLC GLC ACI G6D GLC GLC n/a n/a
6 1XH0 - AAO C37 H63 N O28 C[C@@H]1[C....
7 1XD1 Ki = 0.012 uM 6SA C37 H63 N O28 C[C@@H]1[C....
8 3CPU - GLC GLC n/a n/a
9 1U33 Ki = 25 uM LM2 C19 H34 N2 O15 CO[C@@H]1[....
10 1XH2 - ARE C31 H53 N O23 C[C@@H]1[C....
11 3OLG Ki = 0.0143 uM HSD G6D GLC HSD G6D GLC BGC n/a n/a
12 3BAY - ARE C31 H53 N O23 C[C@@H]1[C....
13 1Z32 - AGL GLC HMC n/a n/a
14 3DHP - GLC AGL GLC HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - MAL C12 H22 O11 C([C@@H]1[....
17 3OLI Ki = 0.0416 uM HSD G6D GLC HSD G6D GLC GLC n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - IAB C25 H43 N O18 C[C@@H]1[C....
20 4W93 Ki = 8 nM 3L9 C53 H64 O33 C[C@H]1[C@....
21 1CPU - GLC GLC AGL HMC GLC n/a n/a
22 1XCW - 3SA C19 H33 N O13 C[C@@H]1[C....
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
26 1NM9 - HMC AGL GLC n/a n/a
27 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
28 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
29 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
30 1OSE - BGC C6 H12 O6 C([C@@H]1[....
31 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
32 1HX0 - GLC AC1 GLC AC1 n/a n/a
33 1WO2 - GLC BGC n/a n/a
34 1JFH Ki = 9 mM GLC MA1 n/a n/a
35 3L2L - GLC GLC GLC GLC n/a n/a
36 1UA3 - MAL C12 H22 O11 C([C@@H]1[....
37 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
38 1PPI Ki = 9.7 uM GLC GLC DAF BGC n/a n/a
39 1PIG ic50 = 0.7 nM AGL GLC HMC AGL GLC BGC n/a n/a
40 1G94 - DAF GLC DAF GLC GLC n/a n/a
41 1KXH - ACR C25 H43 N O18 C[C@@H]1[C....
42 1G9H - DAF BGC n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACR; Similar ligands found: 106
No: Ligand ECFP6 Tc MDL keys Tc
1 ACR 1 1
2 QPS 1 1
3 3SA 0.931507 1
4 7SA 0.879518 0.957447
5 IAB 0.744444 1
6 ARE 0.730337 1
7 AAO 0.730337 1
8 ACG 0.722222 0.956522
9 ABC 0.639175 0.956522
10 ABD 0.595506 0.854167
11 6SA 0.586538 1
12 QV4 0.578947 1
13 GAC 0.571429 0.87234
14 TXT 0.571429 0.87234
15 ACR GLC 0.569892 0.957447
16 ACR GLC GLC GLC GLC 0.569892 0.957447
17 HSD G6D GLC HSD G6D GLC GLC 0.534653 0.918367
18 ACI G6D GLC ACI G6D GLC GLC 0.534653 0.918367
19 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.534653 0.918367
20 HSD G6D GLC HSD G6D GLC BGC 0.534653 0.918367
21 HMC AGL GLC 0.484211 0.93617
22 MAN BMA BMA 0.481013 0.733333
23 MAN BMA BMA BMA BMA 0.481013 0.733333
24 BGC GLC GLC 0.481013 0.733333
25 MAN MAN BMA BMA BMA BMA 0.481013 0.733333
26 MLR 0.481013 0.733333
27 BGC BGC BGC 0.481013 0.733333
28 BGC BGC BGC GLC 0.481013 0.733333
29 BGC BGC GLC 0.481013 0.733333
30 GLC BGC BGC BGC BGC 0.481013 0.733333
31 BMA BMA BMA BMA BMA BMA 0.481013 0.733333
32 GLA GAL BGC 0.481013 0.733333
33 CT3 0.481013 0.733333
34 GLA GAL GLC 0.481013 0.733333
35 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.733333
36 CE6 0.481013 0.733333
37 MAN BMA BMA BMA BMA BMA 0.481013 0.733333
38 BGC BGC BGC BGC BGC BGC 0.481013 0.733333
39 CEY 0.481013 0.733333
40 B4G 0.481013 0.733333
41 BMA MAN BMA 0.481013 0.733333
42 GLC BGC BGC 0.481013 0.733333
43 MT7 0.481013 0.733333
44 BGC BGC BGC BGC BGC 0.481013 0.733333
45 GLC GLC BGC 0.481013 0.733333
46 CTT 0.481013 0.733333
47 BGC GLC GLC GLC 0.481013 0.733333
48 GLC BGC BGC BGC 0.481013 0.733333
49 CEX 0.481013 0.733333
50 GLC GLC GLC GLC GLC 0.481013 0.733333
51 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
52 BGC GLC GLC GLC GLC 0.481013 0.733333
53 CE8 0.481013 0.733333
54 GLC BGC GLC 0.481013 0.733333
55 GAL GAL GAL 0.481013 0.733333
56 BGC GLC GLC GLC GLC GLC GLC 0.481013 0.733333
57 BMA BMA BMA 0.481013 0.733333
58 BGC BGC BGC BGC 0.481013 0.733333
59 CE5 0.481013 0.733333
60 BMA BMA BMA BMA BMA 0.481013 0.733333
61 MTT 0.481013 0.733333
62 CTR 0.481013 0.733333
63 GLC BGC BGC BGC BGC BGC 0.481013 0.733333
64 DXI 0.481013 0.733333
65 GLC GAL GAL 0.481013 0.733333
66 ACR GLC GLC GLC 0.480769 0.957447
67 GLC GLC ACI G6D GLC GLC 0.480769 0.957447
68 GLC GLC DAF BGC 0.480769 0.957447
69 GLC GLC AGL HMC GLC 0.480769 0.957447
70 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.480769 0.897959
71 BGC GLC DAF GLC GLC GLC DAF 0.477477 0.882353
72 NGA GAL BGC 0.461538 0.836735
73 AGL GLC HMC AGL GLC BGC 0.457944 0.897959
74 BGC BGC BGC BGC BGC BGC BGC BGC 0.448276 0.733333
75 BMA BMA BMA BMA 0.448276 0.695652
76 GLC ACI GLD GAL 0.442308 0.957447
77 GLC ACI G6D GLC 0.442308 0.957447
78 NGA GLA GAL BGC 0.434343 0.836735
79 MAB 0.43038 0.733333
80 MAL 0.43038 0.733333
81 GLA GLA 0.43038 0.733333
82 CBK 0.43038 0.733333
83 LAT 0.43038 0.733333
84 CBI 0.43038 0.733333
85 BGC BMA 0.43038 0.733333
86 BMA GAL 0.43038 0.733333
87 N9S 0.43038 0.733333
88 LBT 0.43038 0.733333
89 BGC GAL 0.43038 0.733333
90 GLC GAL 0.43038 0.733333
91 B2G 0.43038 0.733333
92 GAL BGC 0.43038 0.733333
93 GLA GAL 0.43038 0.733333
94 BMA BMA GLA BMA BMA 0.423913 0.733333
95 FUC GAL GLC 0.422222 0.755556
96 LAT FUC 0.422222 0.755556
97 8B7 0.422222 0.755556
98 GLC GAL FUC 0.422222 0.755556
99 BGC GAL FUC 0.422222 0.755556
100 DAF GLC GLC 0.42 0.836735
101 ACI GLD GLC GAL 0.42 0.836735
102 DAF BGC GLC 0.42 0.836735
103 GAL NGA GLA BGC GAL 0.415842 0.836735
104 GLC GLC GLC BGC 0.413043 0.733333
105 GLA GAL GAL 0.402299 0.733333
106 GLC GLC G6D ACI GLC GLC GLC 0.401869 0.836735
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G94; Ligand: DAF GLC DAF 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: 1g94.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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