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 2 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 2 families.
1 1A05 - IPM C7 H12 O5 CC(C)[C@@H....
50% 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 3TY3 - GGG C6 H11 N3 O4 C(C(=O)NCC....
2 2Y41 - IPM C7 H12 O5 CC(C)[C@@H....
3 2Y42 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1HEX Ki = 614.6 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1A05 - 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 LAC 0.47619 0.631579
4 2OP 0.47619 0.631579
5 SRT 0.47619 0.8
6 TLA 0.47619 0.8
7 LFC 0.428571 0.789474
8 GAE 0.416667 0.8
9 LGT 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
Pocket no: 1; Query (leader) PDB : 1A05; Ligand: IPM; Similar sites found: 22
This union binding pocket (no: 1) in the query (biounit: 1a05.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1A05 IPM 1.998e-13 1
2 2D4V FLC 5.664e-09 0.7262
3 1XKD ICT 2.177e-08 0.63433
4 2UXR ICT 1.699e-06 0.61022
5 3FLK OXL 8.689e-10 0.58782
6 1HQS CIT 8.39e-06 0.56748
7 1ITW ICT 3.211e-05 0.50273
8 3B00 16A 0.001293 0.44783
9 3AY6 BGC 0.03426 0.40458
10 2RJH DCS 0.01518 0.40346
11 3EQR T74 0.02783 0.39891
12 2HW2 RFP 0.02209 0.39238
13 4K3N 1OT 0.0499 0.39039
14 3SUT OAN 0.01569 0.39034
15 1JAK IFG 0.02028 0.38782
16 2J5B TYE 0.008028 0.38765
17 3M31 FAD 0.03558 0.38372
18 4AZP A9M 0.03955 0.37562
19 1P7L ANP 0.03923 0.36929
20 2ICK DMA 0.03554 0.36269
21 1VFS DCS 0.04326 0.36234
22 1ZLQ EDT 0.0427 0.34982
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