Receptor
PDB id Resolution Class Description Source Keywords
1G9H 1.8 Å EC: 3.2.1.1 TERNARY COMPLEX BETWEEN PSYCHROPHILIC ALPHA-AMYLASE, COMII ( TRI-SACCHARIDE FROM BAYER) AND TRIS (2-AMINO-2-HYDROXYMETHY1 ,3-DIOL) PSEUDOALTEROMONAS HALOPLANKTIS ALPHA-BETA 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 BGC A:600;
Valid;
none;
submit data
486.491 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 BGC; Similar ligands found: 103
No: Ligand ECFP6 Tc MDL keys Tc
1 DAF BGC 1 1
2 DAF GLC 1 1
3 ACI GLD GLC GAL 0.927536 1
4 DAF GLC GLC 0.927536 1
5 DAF BGC GLC 0.927536 1
6 ACI G6D GLC ACI G6D BGC 0.831169 0.957447
7 AC1 GLC AC1 BGC 0.831169 0.957447
8 DAF GLC DAF GLC GLC 0.831169 0.957447
9 ACI GLD GLC ACI G6D BGC 0.831169 0.957447
10 BGC GLC AC1 GLC GLC GLC AC1 0.831169 0.957447
11 ACI GLD GLC GLC GLC ACI GLD GLC GAL 0.831169 0.957447
12 GLC ACI GLD GLC 0.734177 1
13 GLC G6D ADH GLC 0.734177 1
14 GLC ACI G6D BGC 0.734177 1
15 GLC G6D ACI GLC 0.734177 1
16 GLC GLC G6D ACI GLC GLC GLC 0.698795 1
17 BGC GLC DAF GLC GLC GLC DAF 0.581633 0.882353
18 ACR GLC GLC GLC GLC 0.522222 0.877551
19 ACR GLC 0.522222 0.877551
20 GLC ACI GLD GAL 0.516129 0.877551
21 GLC ACI G6D GLC 0.516129 0.877551
22 GAC 0.505618 0.955556
23 TXT 0.505618 0.955556
24 GLC GLC DAF BGC 0.494845 0.877551
25 ACR GLC GLC GLC 0.494845 0.877551
26 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.494845 0.823529
27 GLC GLC AGL HMC GLC 0.494845 0.877551
28 GLC GLC ACI G6D GLC GLC 0.494845 0.877551
29 ACI G6D GLC ACI G6D GLC GLC 0.474747 0.843137
30 HSD G6D GLC HSD G6D GLC BGC 0.474747 0.843137
31 ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 0.474747 0.843137
32 HSD G6D GLC HSD G6D GLC GLC 0.474747 0.843137
33 AGL GLC HMC AGL GLC BGC 0.47 0.823529
34 LBT 0.464789 0.733333
35 BGC BMA 0.464789 0.733333
36 B2G 0.464789 0.733333
37 GAL BGC 0.464789 0.733333
38 LAT 0.464789 0.733333
39 MAL 0.464789 0.733333
40 N9S 0.464789 0.733333
41 GLA GLA 0.464789 0.733333
42 CBK 0.464789 0.733333
43 MAB 0.464789 0.733333
44 GLA GAL 0.464789 0.733333
45 BGC GAL 0.464789 0.733333
46 CBI 0.464789 0.733333
47 BMA GAL 0.464789 0.733333
48 GLC GAL 0.464789 0.733333
49 DEL 0.453333 0.755556
50 FUC GAL GLC 0.451219 0.755556
51 8B7 0.451219 0.755556
52 GLC GAL FUC 0.451219 0.755556
53 BGC GAL FUC 0.451219 0.755556
54 LAT FUC 0.451219 0.755556
55 GLA GAL GAL 0.448718 0.733333
56 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.44 0.733333
57 CE6 0.44 0.733333
58 BGC BGC BGC BGC BGC BGC 0.44 0.733333
59 MAN BMA BMA BMA BMA BMA 0.44 0.733333
60 MT7 0.44 0.733333
61 CEY 0.44 0.733333
62 CT3 0.44 0.733333
63 B4G 0.44 0.733333
64 BGC GLC GLC GLC 0.44 0.733333
65 GLC BGC BGC 0.44 0.733333
66 GLA GAL GLC 0.44 0.733333
67 BMA MAN BMA 0.44 0.733333
68 GLA GAL BGC 0.44 0.733333
69 BGC BGC BGC BGC BGC 0.44 0.733333
70 GLC GLC BGC 0.44 0.733333
71 CTT 0.44 0.733333
72 CEX 0.44 0.733333
73 GLC GLC GLC GLC GLC 0.44 0.733333
74 DXI 0.44 0.733333
75 GLC BGC GLC 0.44 0.733333
76 MTT 0.44 0.733333
77 CE5 0.44 0.733333
78 BGC BGC BGC BGC 0.44 0.733333
79 BGC GLC GLC GLC GLC GLC GLC 0.44 0.733333
80 GAL GAL GAL 0.44 0.733333
81 CE8 0.44 0.733333
82 BGC GLC GLC GLC GLC 0.44 0.733333
83 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.44 0.733333
84 CTR 0.44 0.733333
85 GLC GAL GAL 0.44 0.733333
86 GLC BGC BGC BGC BGC BGC 0.44 0.733333
87 BMA BMA BMA BMA BMA BMA 0.44 0.733333
88 BGC GLC GLC 0.44 0.733333
89 MAN MAN BMA BMA BMA BMA 0.44 0.733333
90 GLC BGC BGC BGC BGC 0.44 0.733333
91 BMA BMA BMA 0.44 0.733333
92 BGC BGC GLC 0.44 0.733333
93 BGC BGC BGC 0.44 0.733333
94 MLR 0.44 0.733333
95 MAN BMA BMA 0.44 0.733333
96 BMA BMA BMA BMA BMA 0.44 0.733333
97 BGC BGC BGC GLC 0.44 0.733333
98 MAN BMA BMA BMA BMA 0.44 0.733333
99 GLC BGC BGC BGC 0.44 0.733333
100 BGC GLA GAL FUC 0.426966 0.755556
101 BGC BGC BGC BGC BGC BGC BGC BGC 0.426829 0.733333
102 XYT 0.402439 0.6
103 ABD 0.4 0.854167
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
APoc FAQ
Feedback