Receptor
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
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-]
TRS A:700;
 Invalid;
 none;
 submit data
122.143 C4 H12 N O3 C(C(C...
GLC GLC GLC DAF DAF C:1;
 Valid;
 none;
 submit data
1117.11 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 GLC DAF DAF; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC GLC AC1 GLC GLC GLC AC1 1 1
2 GLC GLC GLC DAF DAF 1 1
3 BGC G6D GLC ACI G6D ACI 1 1
4 GAL GLC GLD ACI 0.896104 0.957447
5 GLC GLC GLC G6D ACI GLC GLC 0.855422 0.957447
6 BGC DAF 0.831169 0.957447
7 GLC BGC G6D ACI 0.807229 0.957447
8 BGC GLC DAF GLC GLC GLC DAF 0.714286 0.921569
9 BGC GLC AC1 GLC AC1 0.714286 0.921569
10 BGC GLC AGL GLC GLC GLC 0.56383 0.86
11 GLC GLC GLC GLC GLC GLC AC1 0.530612 0.843137
12 GLC GLC GLC AC1 0.530612 0.843137
13 TXT 0.515464 0.914894
14 GLC GLC AGL HMC GLC 0.504762 0.843137
15 GLC GLC AC1 GLC GLC GLC 0.504762 0.843137
16 GLC GLC G6D GLC ACI GLC 0.504762 0.843137
17 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.504762 0.862745
18 GLC GLC AC1 0.488372 0.893617
19 GLC GLC G6D GLC ACI G6D ACI 0.485981 0.882353
20 GLC AC1 GLC AC1 0.485981 0.882353
21 GLC GLC GLD GLC ACI GLD GLC ACI GLD ACI 0.485981 0.882353
22 BGC GLC AGL GLC HMC AGL 0.481481 0.862745
23 GLC GLC G6D ACI 0.466667 0.843137
24 GLC GLC GLC GLC BGC GLC GLC 0.457831 0.702128
25 MAN BMA BMA BMA BMA BMA BMA 0.457831 0.702128
26 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.702128
27 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.454545 0.723404
28 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
29 BGC GAL FUC 0.419355 0.723404
30 GLC GAL BGC FUC 0.419355 0.723404
31 BMA BMA BMA BMA 0.413043 0.666667
32 BGC GLC AC1 0.412281 0.843137
33 BGC GAL GLA 0.4 0.702128
34 BGC GAL FUC GLA 0.4 0.723404
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC GLC GLC DAF DAF; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLC GLC G6D GLC HSD G6D HSD 0.8643
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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