Receptor
PDB id Resolution Class Description Source Keywords
1TYO 2.15 Å EC: 1.1.1.42 ISOCITRATE DEHYDROGENASE FROM THE HYPERTHERMOPHILE AEROPYRUM COMPLEX WITH ETHENO-NADP AEROPYRUM PERNIX ENZYME-ETHENONADP COMPLEX OXIDOREDUCTASE
Ref.: ISOCITRATE DEHYDROGENASE FROM THE HYPERTHERMOPHILE PERNIX: X-RAY STRUCTURE ANALYSIS OF A TERNARY ENZYME-SUBSTRATE COMPLEX AND THERMAL STABILITY J.MOL.BIOL. V. 345 559 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ENP A:1001;
Valid;
none;
submit data
663.317 C17 H24 N5 O17 P3 c1cn2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XKD 2.3 Å EC: 1.1.1.42 TERNARY COMPLEX OF ISOCITRATE DEHYDROGENASE FROM THE HYPERTH AEROPYRUM PERNIX AEROPYRUM PERNIX ENZYME TERNARY COMPLEX ISOCITRATE CA2+ NADP+ OXIDOREDUC
Ref.: ISOCITRATE DEHYDROGENASE FROM THE HYPERTHERMOPHILE PERNIX: X-RAY STRUCTURE ANALYSIS OF A TERNARY ENZYME-SUBSTRATE COMPLEX AND THERMAL STABILITY. J.MOL.BIOL. V. 345 559 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1XKD - ICT C6 H8 O7 C([C@@H]([....
2 1TYO - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1XKD - ICT C6 H8 O7 C([C@@H]([....
2 1TYO - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PB1 - ICT C6 H8 O7 C([C@@H]([....
2 5ICD - ICT C6 H8 O7 C([C@@H]([....
3 1P8F - ICT C6 H8 O7 C([C@@H]([....
4 4AJB - TAP C21 H28 N7 O16 P3 S c1cc(c[n+]....
5 1CW4 - AKG C5 H6 O5 C(CC(=O)O)....
6 4AJC - AKG C5 H6 O5 C(CC(=O)O)....
7 4AJS - ICT C6 H8 O7 C([C@@H]([....
8 1BL5 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
9 1GRP Ki = 0.189 mM ICT C6 H8 O7 C([C@@H]([....
10 9ICD Kd = 125 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4AJ3 - ICT C6 H8 O7 C([C@@H]([....
12 4AJA - ICT C6 H8 O7 C([C@@H]([....
13 1AI3 Ki = 403 uM NDO C21 H27 N6 O18 P3 c1cc(c[n+]....
14 1ISO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
15 4BNP Ki = 96 uM ICT C6 H8 O7 C([C@@H]([....
16 1CW1 - ICT C6 H8 O7 C([C@@H]([....
17 1GRO Ki = 0.033 uM ICT C6 H8 O7 C([C@@H]([....
18 1IDE - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
19 1HJ6 - IPM C7 H12 O5 CC(C)[C@@H....
20 1AI2 Ki = 2.7 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
21 8ICD - ICT C6 H8 O7 C([C@@H]([....
22 1HQS - CIT C6 H8 O7 C(C(=O)O)C....
23 2D4V - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1XKD - ICT C6 H8 O7 C([C@@H]([....
25 1TYO - ENP C17 H24 N5 O17 P3 c1cn2cnc3c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ENP; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 ENP 1 1
2 A2R 0.670213 0.932432
3 A22 0.54902 0.906667
4 NA7 0.542857 0.883117
5 ATR 0.540816 0.891892
6 APX 0.527778 0.884615
7 A2P 0.494845 0.878378
8 AR6 0.470588 0.918919
9 APR 0.470588 0.918919
10 XNP 0.464 0.807229
11 NPW 0.463415 0.819277
12 NZQ 0.459677 0.839506
13 NDP 0.451613 0.85
14 TXP 0.448 0.85
15 25L 0.447368 0.906667
16 ODP 0.444444 0.886076
17 NJP 0.444444 0.871795
18 25A 0.432432 0.893333
19 2AM 0.42268 0.866667
20 DG1 0.422222 0.85
21 1DG 0.422222 0.85
22 R7I 0.422018 0.945946
23 R5I 0.422018 0.945946
24 A2D 0.401961 0.893333
25 G1R 0.401786 0.934211
26 TAP 0.40146 0.8375
Similar Ligands (3D)
Ligand no: 1; Ligand: ENP; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XKD; Ligand: ICT; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1xkd.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 5J32 IPM 43.1762
2 5J32 IPM 43.1762
3 5J32 IPM 43.1762
4 5J32 IPM 43.1762
5 1A05 IPM 46.648
6 1A05 IPM 46.648
Pocket No.: 2; Query (leader) PDB : 1XKD; Ligand: NAP; 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: 1xkd.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XKD; Ligand: NAP; 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: 1xkd.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XKD; Ligand: ICT; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 1xkd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2UXR ICT 15.6716
2 3FLK OXL 44.5055
3 3FLK OXL 44.5055
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