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-]
DAF GLC DAF GLC GLC A:598;
Valid;
none;
submit data
1117.11 n/a O(C1C...
TRS A:700;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
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: DAF GLC DAF GLC GLC; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 ACI GLD GLC ACI G6D BGC 1 1
2 ACI G6D GLC ACI G6D BGC 1 1
3 AC1 GLC AC1 BGC 1 1
4 BGC GLC AC1 GLC GLC GLC AC1 1 1
5 ACI GLD GLC GLC GLC ACI GLD GLC GAL 1 1
6 DAF GLC DAF GLC GLC 1 1
7 ACI GLD GLC GAL 0.896104 0.957447
8 DAF BGC GLC 0.896104 0.957447
9 DAF GLC GLC 0.896104 0.957447
10 GLC GLC G6D ACI GLC GLC GLC 0.855422 0.957447
11 DAF BGC 0.831169 0.957447
12 DAF GLC 0.831169 0.957447
13 GLC ACI GLD GLC 0.807229 0.957447
14 GLC G6D ACI GLC 0.807229 0.957447
15 GLC G6D ADH GLC 0.807229 0.957447
16 GLC ACI G6D BGC 0.807229 0.957447
17 BGC GLC DAF GLC GLC GLC DAF 0.714286 0.921569
18 ACR GLC 0.530612 0.843137
19 ACR GLC GLC GLC GLC 0.530612 0.843137
20 GAC 0.515464 0.914894
21 TXT 0.515464 0.914894
22 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.504762 0.862745
23 GLC GLC AGL HMC GLC 0.504762 0.843137
24 GLC GLC ACI G6D GLC GLC 0.504762 0.843137
25 ACR GLC GLC GLC 0.504762 0.843137
26 GLC GLC DAF BGC 0.504762 0.843137
27 HSD G6D GLC HSD G6D GLC BGC 0.485981 0.882353
28 HSD G6D GLC HSD G6D GLC GLC 0.485981 0.882353
29 ACI G6D GLC ACI G6D GLC GLC 0.485981 0.882353
30 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.485981 0.882353
31 AGL GLC HMC AGL GLC BGC 0.481481 0.862745
32 GLC ACI G6D GLC 0.466667 0.843137
33 GLC ACI GLD GAL 0.466667 0.843137
34 BGC GLC GLC 0.457831 0.702128
35 GLC BGC BGC 0.457831 0.702128
36 MAN MAN BMA BMA BMA BMA 0.457831 0.702128
37 MAN BMA BMA BMA BMA BMA 0.457831 0.702128
38 GLC BGC BGC BGC BGC 0.457831 0.702128
39 CT3 0.457831 0.702128
40 GLA GAL BGC 0.457831 0.702128
41 BGC GLC GLC GLC 0.457831 0.702128
42 BGC BGC BGC 0.457831 0.702128
43 BMA BMA BMA BMA BMA BMA 0.457831 0.702128
44 GLC GLC BGC 0.457831 0.702128
45 CEY 0.457831 0.702128
46 BMA MAN BMA 0.457831 0.702128
47 BGC BGC BGC BGC BGC BGC 0.457831 0.702128
48 BGC BGC BGC BGC BGC 0.457831 0.702128
49 CTT 0.457831 0.702128
50 B4G 0.457831 0.702128
51 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.457831 0.702128
52 GLA GAL GLC 0.457831 0.702128
53 MT7 0.457831 0.702128
54 BGC BGC GLC 0.457831 0.702128
55 GLC GAL GAL 0.457831 0.702128
56 CEX 0.457831 0.702128
57 GLC GLC GLC GLC GLC 0.457831 0.702128
58 DXI 0.457831 0.702128
59 CE8 0.457831 0.702128
60 GLC BGC GLC 0.457831 0.702128
61 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.457831 0.702128
62 CE5 0.457831 0.702128
63 BGC GLC GLC GLC GLC 0.457831 0.702128
64 GAL GAL GAL 0.457831 0.702128
65 GLC BGC BGC BGC BGC BGC 0.457831 0.702128
66 BGC GLC GLC GLC GLC GLC GLC 0.457831 0.702128
67 CE6 0.457831 0.702128
68 MTT 0.457831 0.702128
69 BMA BMA BMA 0.457831 0.702128
70 MLR 0.457831 0.702128
71 MAN BMA BMA 0.457831 0.702128
72 BGC BGC BGC BGC 0.457831 0.702128
73 BGC BGC BGC GLC 0.457831 0.702128
74 CTR 0.457831 0.702128
75 MAN BMA BMA BMA BMA 0.457831 0.702128
76 BMA BMA BMA BMA BMA 0.457831 0.702128
77 GLC BGC BGC BGC 0.457831 0.702128
78 BGC BGC BGC BGC BGC BGC BGC BGC 0.444444 0.702128
79 GLC GAL FUC 0.419355 0.723404
80 FUC GAL GLC 0.419355 0.723404
81 8B7 0.419355 0.723404
82 BGC GAL FUC 0.419355 0.723404
83 LAT FUC 0.419355 0.723404
84 ABD 0.417476 0.82
85 BMA BMA BMA BMA 0.413043 0.666667
86 N9S 0.409639 0.702128
87 LBT 0.409639 0.702128
88 MAL 0.409639 0.702128
89 GAL BGC 0.409639 0.702128
90 GLA GAL 0.409639 0.702128
91 GLC GAL 0.409639 0.702128
92 BGC BMA 0.409639 0.702128
93 GLA GLA 0.409639 0.702128
94 BGC GAL 0.409639 0.702128
95 BMA GAL 0.409639 0.702128
96 CBI 0.409639 0.702128
97 LAT 0.409639 0.702128
98 CBK 0.409639 0.702128
99 MAB 0.409639 0.702128
100 B2G 0.409639 0.702128
101 GLA GAL GAL 0.4 0.702128
102 BGC GLA GAL FUC 0.4 0.723404
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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