Receptor
PDB id Resolution Class Description Source Keywords
1A05 2 Å EC: 1.1.1.85 CRYSTAL STRUCTURE OF THE COMPLEX OF 3-ISOPROPYLMALATE DEHYDROGENASE FROM THIOBACILLUS FERROOXIDANS WITH 3- I SOPROPYLMALATE ACIDITHIOBACILLUS FERROOXIDANS OXIDOREDUCTASE DECARBOXYLATING DEHYDROGENASE LEUCINE BIOSYNTHESIS
Ref.: STRUCTURE OF 3-ISOPROPYLMALATE DEHYDROGENASE IN COMPLEX WITH 3-ISOPROPYLMALATE AT 2.0 A RESOLUTION: THE ROLE OF GLU88 IN THE UNIQUE SUBSTRATE-RECOGNITION MECHANISM. STRUCTURE V. 6 971 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPM A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
176.167 C7 H12 O5 CC(C)...
MG A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1A05 2 Å EC: 1.1.1.85 CRYSTAL STRUCTURE OF THE COMPLEX OF 3-ISOPROPYLMALATE DEHYDROGENASE FROM THIOBACILLUS FERROOXIDANS WITH 3- I SOPROPYLMALATE ACIDITHIOBACILLUS FERROOXIDANS OXIDOREDUCTASE DECARBOXYLATING DEHYDROGENASE LEUCINE BIOSYNTHESIS
Ref.: STRUCTURE OF 3-ISOPROPYLMALATE DEHYDROGENASE IN COMPLEX WITH 3-ISOPROPYLMALATE AT 2.0 A RESOLUTION: THE ROLE OF GLU88 IN THE UNIQUE SUBSTRATE-RECOGNITION MECHANISM. STRUCTURE V. 6 971 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1A05 - IPM C7 H12 O5 CC(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 4 families.
1 1A05 - IPM C7 H12 O5 CC(C)[C@@H....
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 4Y1P - IPM C7 H12 O5 CC(C)[C@@H....
2 1A05 - IPM C7 H12 O5 CC(C)[C@@H....
3 5J32 Kd = 8.3 uM IPM C7 H12 O5 CC(C)[C@@H....
4 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
5 2Y42 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2Y41 - IPM C7 H12 O5 CC(C)[C@@H....
7 1HEX Ki = 614.6 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5HN6 - IPM C7 H12 O5 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPM; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 IPM 1 1
2 TAR 0.47619 0.8
3 TLA 0.47619 0.8
4 LAC 0.47619 0.631579
5 2OP 0.47619 0.631579
6 SRT 0.47619 0.8
7 LFC 0.428571 0.789474
8 LGT 0.416667 0.8
9 GAE 0.416667 0.8
10 RAT 0.416667 0.8
11 DXX 0.409091 0.7
12 3LR 0.4 0.625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1A05; Ligand: IPM; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1a05.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5N1X 8HH 9.32203
2 1XKD ICT 46.648
Pocket No.: 2; Query (leader) PDB : 1A05; Ligand: IPM; 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: 1a05.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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