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
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-]
GLC GLC AC1 B:1;
 Valid;
 none;
 submit data
488.463 n/a O(C1C...
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 19 families.
1 1G94 - GLC GLC GLC DAF DAF n/a n/a
2 1KXH - GLC GLC AC1 n/a n/a
3 1G9H - BGC DAF 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 15 families.
1 1G94 - GLC GLC GLC DAF DAF n/a n/a
2 1KXH - GLC GLC AC1 n/a n/a
3 1G9H - BGC DAF n/a n/a
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3OLE Ki = 0.0147 uM GLC GLC G6D GLC ACI G6D ACI 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 = 1.2549 uM GLC GLC G6D GLC ACI 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 BGC GLC G6D GLC HSD G6D HSD 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 GLC AGL HMC n/a n/a
15 3IJ7 - GLF B8D n/a n/a
16 5TD4 - GLC GLC GLC GLC GLC GLC n/a n/a
17 3OLI Ki = 0.0416 uM GLC GLC G6D GLC HSD G6D HSD n/a n/a
18 1U30 Ki = 1.8 mM GOX C6 H12 N2 O5 C([C@@H]1[....
19 1XCX - BGC GLC AC1 n/a n/a
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 - GLC AC1 n/a n/a
23 2QV4 - QV4 C31 H53 N O23 C[C@@H]1[C....
24 3IJ9 - B0D C6 H10 F2 O5 C([C@]1([C....
25 6OCN - NAG C8 H15 N O6 CC(=O)N[C@....
26 3IJ8 - B0D C6 H10 F2 O5 C([C@]1([C....
27 6OBX - ZXU C36 H32 N2 O12 c1cc(ccc1C....
28 1NM9 - GLC AGL HMC n/a n/a
29 4GQQ - 0XR C11 H12 O4 CCOC(=O)/C....
30 3BAJ - ARE C31 H53 N O23 C[C@@H]1[C....
31 4GQR Ki = 110 uM MYC C15 H10 O8 c1c(cc(c(c....
32 6M4M - GLC GLC GLC GLC GLC GLC n/a n/a
33 1OSE - BGC AC1 GLC AC1 n/a n/a
34 3L2M - GLC GLC GLC GLC GLC GLC n/a n/a
35 1HX0 - GLC AC1 GLC AC1 n/a n/a
36 1WO2 - BGC GLC GLC n/a n/a
37 1JFH Ki = 9 mM MA3 MA2 n/a n/a
38 3L2L - GLC GLC GLC GLC n/a n/a
39 1UA3 - GLC GLC GLC n/a n/a
40 1VAH - NPO C6 H5 N O3 c1cc(ccc1[....
41 1PPI Ki = 9.7 uM BGC GLC DAF GLC n/a n/a
42 1PIG ic50 = 0.7 nM BGC GLC AGL GLC HMC AGL n/a n/a
43 1G94 - GLC GLC GLC DAF DAF n/a n/a
44 1KXH - GLC GLC AC1 n/a n/a
45 1G9H - BGC DAF n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC GLC AC1; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC GLC AC1 1 1
2 GLC GLC GLC GLC BGC GLC GLC 0.637931 0.744186
3 MAN BMA BMA BMA BMA BMA BMA 0.637931 0.744186
4 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.637931 0.744186
5 BGC GLC AGL GLC HMC AGL 0.614458 0.875
6 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.569231 0.727273
7 GLC AGL 0.555556 0.911111
8 BMA BMA BMA BMA 0.552239 0.744186
9 BGC BGC BGC BGC BGC BGC BGC BGC 0.552239 0.744186
10 GLC GLC GLC GLC GLC 0.542857 0.744186
11 BGC GLC GLC GLC 0.542857 0.744186
12 GAL GLC GLD ACI 0.538462 0.933333
13 GLC GAL BGC FUC 0.536232 0.767442
14 BGC GAL FUC 0.536232 0.767442
15 BMA BMA BMA BMA GLA 0.535211 0.744186
16 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.535211 0.744186
17 TXT 0.531646 0.888889
18 BGC GLC AGL GLC GLC GLC 0.531646 0.913043
19 BGC GAL NGA 0.520548 0.851064
20 GLC GLC GLC GLC GLC GLC AC1 0.512195 0.893617
21 GLC GLC GLC AC1 0.512195 0.893617
22 BGC BGC BGC XYS 0.493506 0.711111
23 BGC GAL NGA GAL 0.493506 0.851064
24 BGC GAL GLA 0.492537 0.744186
25 BGC GLC AC1 GLC GLC GLC AC1 0.488372 0.893617
26 GLC GLC GLC G6D ACI GLC GLC 0.488372 0.933333
27 BGC G6D GLC ACI G6D ACI 0.488372 0.893617
28 GLC GLC GLC DAF DAF 0.488372 0.893617
29 BGC GLC GLC 0.485714 0.744186
30 BGC GAL FUC GLA 0.480519 0.767442
31 BGC Z9D 0.476923 0.727273
32 BGC GLA GAL 0.47541 0.744186
33 BGC DAF 0.474359 0.933333
34 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.469136 0.711111
35 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.469136 0.711111
36 BGC BGC BGC BGC BGC XYS 0.469136 0.711111
37 GLC AGL HMC 0.469136 0.795918
38 ARE 0.466667 0.851064
39 AAO 0.466667 0.851064
40 GLC GLC AGL HMC GLC 0.466667 0.893617
41 GLC GLC G6D GLC ACI GLC 0.466667 0.893617
42 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.466667 0.875
43 GLC GLC AC1 GLC GLC GLC 0.466667 0.893617
44 G2F SHG BGC BGC 0.463768 0.680851
45 BGC GAL GLA NGA 0.463415 0.851064
46 ACG 0.461538 0.851064
47 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.461538 0.857143
48 GLC AC1 GLC AC1 0.461538 0.857143
49 GLC GLC G6D GLC ACI G6D ACI 0.461538 0.857143
50 BGC GAL GLA NGA GAL 0.457831 0.851064
51 7SA 0.456522 0.816327
52 BGC BGC BGC XYS BGC XYS 0.444444 0.711111
53 MAN BMA BMA 0.442857 0.711111
54 GLC BGC G6D ACI 0.44186 0.933333
55 BGC BGC BGC XYS BGC XYS XYS 0.439024 0.711111
56 MGL GAL 0.430769 0.75
57 GLC GLC AGL HMC 0.428571 0.795918
58 BGC BGC BGC XYS XYS GAL GAL 0.425287 0.711111
59 BGC FUC GAL 0.424658 0.767442
60 G2F BGC BGC BGC BGC BGC 0.424658 0.666667
61 GLC BGC FUC GAL 0.424658 0.767442
62 BGC 5VQ GAL GLA 0.422535 0.717391
63 GLC GLC G6D ACI 0.422222 0.893617
64 BGC GLC AC1 GLC AC1 0.42 0.823529
65 BGC GLC DAF GLC GLC GLC DAF 0.42 0.823529
66 FUC GAL 0.41791 0.744186
67 BGC BGC BGC XYS BGC XYS GAL 0.41573 0.711111
68 BGC GAL NAG GAL FUC 0.413043 0.833333
69 GLC GLC FRU 0.4125 0.666667
70 BGC GAL FUC A2G 0.411111 0.833333
71 GTM BGC BGC GDA 0.409639 0.893617
72 BGC GAL NAG GAL 0.409639 0.851064
73 MGL SGC 0.405797 0.702128
74 GLF B8D 0.405797 0.666667
75 GLC NBU GAL GLA 0.405405 0.6875
76 BGC GAL NAG 0.402439 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC AC1; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GLC GLC GLC GLC 0.9642
2 GLC GLC DAF 0.8669
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G94; Ligand: GLC GLC GLC DAF DAF; 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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