Receptor
PDB id Resolution Class Description Source Keywords
1ITW 1.95 Å EC: 1.1.1.42 CRYSTAL STRUCTURE OF THE MONOMERIC ISOCITRATE DEHYDROGENASE IN COMPLEX WITH ISOCITRATE AND MN AZOTOBACTER VINELANDII GREECE KEY MOTIF OXIDOREDUCTASE
Ref.: STRUCTURE OF THE MONOMERIC ISOCITRATE DEHYDROGENASE: EVIDENCE OF A PROTEIN MONOMERIZATION BY A DOMAIN DUPLICATION STRUCTURE V. 10 1637 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ICT A:743;
B:744;
C:743;
D:743;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
192.124 C6 H8 O7 C([C@...
MN A:742;
B:742;
B:743;
C:742;
D:742;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
54.938 Mn [Mn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ITW 1.95 Å EC: 1.1.1.42 CRYSTAL STRUCTURE OF THE MONOMERIC ISOCITRATE DEHYDROGENASE IN COMPLEX WITH ISOCITRATE AND MN AZOTOBACTER VINELANDII GREECE KEY MOTIF OXIDOREDUCTASE
Ref.: STRUCTURE OF THE MONOMERIC ISOCITRATE DEHYDROGENASE: EVIDENCE OF A PROTEIN MONOMERIZATION BY A DOMAIN DUPLICATION STRUCTURE V. 10 1637 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1ITW - ICT C6 H8 O7 C([C@@H]([....
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 3MBC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1ITW - ICT C6 H8 O7 C([C@@H]([....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3MBC - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1ITW - 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 : 1ITW; Ligand: ICT; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1itw.bio3) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KF3 FRU 0.03984 0.40065 2.55403
2 2D4V FLC 0.000003317 0.58145 3.0303
3 3R1Z ALA GLU 0.01808 0.40116 3.95778
4 3RI1 3RH 0.04072 0.4025 5.11182
5 3FLK OXL 0.00004842 0.44869 6.59341
6 5J32 IPM 0.0002032 0.48743 6.69975
7 1A05 IPM 0.000257 0.48125 10.0559
8 2W68 SIA GAL BGC 0.01288 0.40192 10.7692
9 5GRF ADP 0.00122 0.48069 12.0944
10 5GRF CIT 0.0002989 0.48035 12.0944
11 2UXR ICT 0.000006353 0.54552 14.1791
Pocket No.: 2; Query (leader) PDB : 1ITW; 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: 1itw.bio2) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ITW; Ligand: ICT; Similar sites found: 3
This union binding pocket(no: 3) in the query (biounit: 1itw.bio4) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5A65 TPP 0.02186 0.40419 3.68664
2 3R1Z ALA DGL 0.01412 0.4059 3.95778
3 3AFN NAP 0.04306 0.40621 5.03876
Pocket No.: 4; Query (leader) PDB : 1ITW; Ligand: ICT; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 1itw.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T27 PCW 0.02836 0.42257 4.42804
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