Receptor
PDB id Resolution Class Description Source Keywords
2UXR 2.3 Å EC: 1.-.-.- COMPLEX WITH ISOCITRATE AND THE PROTEIN ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM D ESULFOTALEA PSYCHROPHILA DESULFOTALEA PSYCHROPHILA PSYCHROPHILIC COLD ADAPTATION THERMAL STABILITY ISOCITRATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL PROPERTIES OF ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM DESULFOTALEA PSYCHROPHILA REVEAL A COLD -ACTIVE ENZYME WITH AN UNUSUAL HIGH THERMAL J.MOL.BIOL. V. 372 130 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1407;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ICT A:1403;
A:1404;
B:1397;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
192.124 C6 H8 O7 C([C@...
MG A:1405;
A:1406;
B:1398;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2UXR 2.3 Å EC: 1.-.-.- COMPLEX WITH ISOCITRATE AND THE PROTEIN ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM D ESULFOTALEA PSYCHROPHILA DESULFOTALEA PSYCHROPHILA PSYCHROPHILIC COLD ADAPTATION THERMAL STABILITY ISOCITRATE DEHYDROGENASE OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL PROPERTIES OF ISOCITRATE DEHYDROGENASE FROM THE PSYCHROPHILIC BACTERIUM DESULFOTALEA PSYCHROPHILA REVEAL A COLD -ACTIVE ENZYME WITH AN UNUSUAL HIGH THERMAL J.MOL.BIOL. V. 372 130 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2UXR - ICT C6 H8 O7 C([C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2UXR - ICT C6 H8 O7 C([C@@H]([....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3INM - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5SUN ic50 = 0.59 uM 70Q C24 H22 N4 O4 S CN(C)S(=O)....
3 4L06 Kd = 0.12 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
4 4UMY - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
5 5DE1 ic50 = 46 nM 59D C28 H28 F N5 O3 C[C@@H]1CN....
6 5TQH ic50 = 0.02 uM 7J2 C23 H25 F N6 O2 Cc1cc(ccc1....
7 4UMX ic50 = 0.011 uM VVS C22 H30 N4 O CC(C)(C)CC....
8 1T0L - ICT C6 H8 O7 C([C@@H]([....
9 4L03 Kd = 0.013 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
10 5SVF ic50 = 0.22 uM 70P C18 H22 N4 O2 C[C@@H](c1....
11 4KZO Kd = 0.043 uM NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
12 2QFY - AKG C5 H6 O5 C(CC(=O)O)....
13 2QFV - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
14 4HCX - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 5SVN - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
16 4JA8 - 1K9 C21 H18 F3 N3 O3 S2 c1cc(cc(c1....
17 1LWD - ICT C6 H8 O7 C([C@@H]([....
18 5I95 - AKG C5 H6 O5 C(CC(=O)O)....
19 5H3E - ICT C6 H8 O7 C([C@@H]([....
20 5I96 ic50 = 100 nM 69Q C19 H17 F6 N7 O CC(C)(CNc1....
21 5SVO - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
22 2UXR - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ICT; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 ICT 1 1
2 LMR 0.444444 0.904762
3 DMR 0.444444 0.904762
4 MLT 0.444444 0.904762
5 3HG 0.423077 0.772727
6 TAR 0.416667 0.727273
7 TLA 0.416667 0.727273
8 SRT 0.416667 0.727273
9 3HR 0.407407 0.608696
10 3HL 0.407407 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2UXR; Ligand: ICT; Similar sites found: 18
This union binding pocket(no: 1) in the query (biounit: 2uxr.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CNE DFJ 0.04721 0.40625 1.31579
2 1DY4 SNP 0.04682 0.42231 1.99005
3 2YAK OSV 0.04048 0.40246 2.10526
4 1Q6D GLC GLC 0.0415 0.40934 3.23383
5 2RFZ CTR 0.02371 0.40172 4.47761
6 1GRO ICT 0.005345 0.46761 8.45771
7 4NG2 OHN 0.03126 0.4033 9.23913
8 4IRX INS 0.01171 0.40684 10.8108
9 5J32 IPM 0.000004771 0.57142 10.9453
10 1FDQ HXA 0.03265 0.4023 12.2137
11 1A05 IPM 0.000000627 0.59085 12.8492
12 3FLK OXL 0.00000001095 0.55839 12.9121
13 1ITW ICT 0.000006353 0.54552 14.1791
14 1HQS CIT 0.0000001091 0.6454 14.9254
15 1XKD ICT 0.000000006202 0.71087 15.6716
16 1XKD NAP 0.02647 0.41113 15.6716
17 5GRF ADP 0.00005856 0.5493 30.3835
18 5GRF CIT 0.00001053 0.5493 30.3835
Pocket No.: 2; Query (leader) PDB : 2UXR; Ligand: ICT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2uxr.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2UXR; Ligand: ICT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2uxr.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback