Receptor
PDB id Resolution Class Description Source Keywords
1FS5 1.73 Å EC: 5.3.1.10 A DISCOVERY OF THREE ALTERNATE CONFORMATIONS IN THE ACTIVE S GLUCOSAMINE-6-PHOSPHATE ISOMERASE ESCHERICHIA COLI ALLOSTERIC ENZYME ENTROPIC EFFECTS ALDOSE-KETOSE ISOMERASEMULTIPLE CONFORMERS ISOMERASE
Ref.: STRUCTURAL FLEXIBILITY, AN ESSENTIAL COMPONENT OF T ALLOSTERIC ACTIVATION IN ESCHERICHIA COLI GLUCOSAMINE-6-PHOSPHATE DEAMINASE. ACTA CRYSTALLOGR.,SECT.D V. 58 10 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16G A:1267;
B:2267;
Valid;
Valid;
none;
none;
submit data
301.188 C8 H16 N O9 P CC(=O...
TLA A:1268;
Valid;
none;
submit data
150.087 C4 H6 O6 [C@@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FS5 1.73 Å EC: 5.3.1.10 A DISCOVERY OF THREE ALTERNATE CONFORMATIONS IN THE ACTIVE S GLUCOSAMINE-6-PHOSPHATE ISOMERASE ESCHERICHIA COLI ALLOSTERIC ENZYME ENTROPIC EFFECTS ALDOSE-KETOSE ISOMERASEMULTIPLE CONFORMERS ISOMERASE
Ref.: STRUCTURAL FLEXIBILITY, AN ESSENTIAL COMPONENT OF T ALLOSTERIC ACTIVATION IN ESCHERICHIA COLI GLUCOSAMINE-6-PHOSPHATE DEAMINASE. ACTA CRYSTALLOGR.,SECT.D V. 58 10 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
2 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
3 1FQO - F6R C6 H13 O9 P C([C@H]([C....
4 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
2 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
3 1FQO - F6R C6 H13 O9 P C([C@H]([C....
4 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BKX - F6R C6 H13 O9 P C([C@H]([C....
2 2BKV - PGA C2 H5 O6 P C(C(=O)O)O....
3 1HOR - AGP C6 H16 N O8 P C([C@@H]([....
4 1FRZ - 16G C8 H16 N O9 P CC(=O)N[C@....
5 1FQO - F6R C6 H13 O9 P C([C@H]([C....
6 1HOT - 16G C8 H16 N O9 P CC(=O)N[C@....
7 1FS5 - TLA C4 H6 O6 [C@@H]([C@....
8 1NE7 - AGP C6 H16 N O8 P C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16G; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 16G 1 1
2 4QY 1 1
3 BMX 1 1
4 NGS 0.611111 0.803279
5 NNG 0.603774 0.890909
6 BM3 0.591837 0.735849
7 A2G 0.591837 0.735849
8 NDG 0.591837 0.735849
9 HSQ 0.591837 0.735849
10 NGA 0.591837 0.735849
11 NAG 0.591837 0.735849
12 ABF 0.553191 0.685185
13 HSX 0.553191 0.685185
14 RP5 0.553191 0.685185
15 BGP 0.55102 0.75
16 A6P 0.55102 0.75
17 M6D 0.55102 0.75
18 M6P 0.55102 0.75
19 G6P 0.55102 0.75
20 BG6 0.55102 0.75
21 4R1 0.509434 0.867925
22 GLP 0.509434 0.867925
23 AHG 0.489362 0.642857
24 50A 0.461538 0.62069
25 RF5 0.461538 0.62069
26 FDQ 0.444444 0.631579
27 GRF 0.442308 0.836364
28 FGR 0.4375 0.786885
29 RI2 0.436364 0.685185
30 NG1 0.42623 0.981132
31 GN1 0.42623 0.981132
32 ASG 0.419355 0.774194
33 G6S NAG 0.418919 0.727273
34 T6P 0.416667 0.696429
35 G16 0.413793 0.754717
36 CBS CBS 0.411765 0.724138
37 NDG NAG 0.411765 0.724138
38 CBS 0.411765 0.724138
39 NAG A2G 0.411765 0.724138
40 NAG GDL 0.411765 0.724138
41 NAG NGA 0.411765 0.724138
42 D6G 0.410714 0.722222
43 NDG GAL 0.409091 0.732143
44 NLC 0.409091 0.732143
45 GAL NDG 0.409091 0.732143
46 XYT 0.402985 0.696429
Ligand no: 2; Ligand: TLA; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 TAR 1 1
2 TLA 1 1
3 SRT 1 1
4 RAT 0.588235 1
5 LGT 0.588235 1
6 GAE 0.588235 1
7 LAC 0.5 0.611111
8 2OP 0.5 0.611111
9 IPM 0.47619 0.8
10 LFC 0.434783 0.777778
11 ICT 0.416667 0.727273
12 DXX 0.411765 0.777778
13 MAK 0.4 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FS5; Ligand: 16G; 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: 1fs5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1fs5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1fs5.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1fs5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1fs5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1FS5; Ligand: 16G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1fs5.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1FS5; Ligand: TLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1fs5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1FS5; Ligand: TLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1fs5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1FS5; Ligand: TLA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1fs5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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