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Receptor
PDB id Resolution Class Description Source Keywords
2ZYF 2.15 Å EC: 2.3.3.14 CRYSTAL STRUCTURE OF HOMOCITRATE SYNTHASE FROM THERMUS THERM COMPLEXED WITH MAGNESUIM ION AND ALPHA-KETOGLUTARATE THERMUS THERMOPHILUS TIM BARREL AMINO-ACID BIOSYNTHESIS LYSINE BIOSYNTHESIS TR
Ref.: MECHANISM OF SUBSTRATE RECOGNITION AND INSIGHT INTO INHIBITION OF HOMOCITRATE SYNTHASE FROM THERMUS THE J.BIOL.CHEM. 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKG A:383;
Valid;
none;
submit data
146.098 C5 H6 O5 C(CC(...
MG A:384;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZYF 2.15 Å EC: 2.3.3.14 CRYSTAL STRUCTURE OF HOMOCITRATE SYNTHASE FROM THERMUS THERM COMPLEXED WITH MAGNESUIM ION AND ALPHA-KETOGLUTARATE THERMUS THERMOPHILUS TIM BARREL AMINO-ACID BIOSYNTHESIS LYSINE BIOSYNTHESIS TR
Ref.: MECHANISM OF SUBSTRATE RECOGNITION AND INSIGHT INTO INHIBITION OF HOMOCITRATE SYNTHASE FROM THERMUS THE J.BIOL.CHEM. 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZTK - HCA C7 H10 O7 C(C[C@@](C....
2 2ZYF - AKG C5 H6 O5 C(CC(=O)O)....
3 2ZTJ - AKG C5 H6 O5 C(CC(=O)O)....
4 3MI3 Ki = 3.56 uM LYS C6 H15 N2 O2 C(CC[NH3+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AKG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 AKG 1 1
2 SIN 0.526316 0.833333
3 OOG 0.5 0.947368
4 69O 0.458333 0.714286
5 2IT 0.423077 0.615385
6 SHF 0.416667 0.666667
7 3PY 0.409091 0.652174
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZYF; Ligand: AKG; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 2zyf.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4M26 AKG 2.47253
2 1MH5 HAL 5.02283
3 2OG7 SIN 6.16247
4 1SGJ OAA 8.80282
5 1RQH PYR 9.1623
6 1SR9 KIV 10.733
7 1UJP CIT 11.0701
8 3UYW TAU 11.6822
9 1NVM OXL 13.6232
10 4JN6 OXL 15.6863
11 3U6W KIV 26.9634
12 2TPS TPS 35.2423
13 3BLI PYR 44.2136
14 3BLI ACO 44.2136
Pocket No.: 2; Query (leader) PDB : 2ZYF; Ligand: AKG; 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: 2zyf.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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