› 6lox

X-ray diffraction
3.2Å resolution

Crystal Structure of human glutaminase with macrocyclic inhibitor

Released:
DOI: 10.2210/pdb6lox/pdb
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PDB entry 6lox coloured by chain, front view.
PDB entry 6lox coloured by chain, side view.
PDB entry 6lox coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.
Xu X, Wang J, Wang M, Yuan X, Li L, Zhang C, Huang H, Jing T, Wang C, Tong C, Zhou L, Meng Y, Xu P, Kou J, Qiu Z, Li Z, Bian J
J Med Chem 64 4588-4611 (2021)
PMID: 33792311

Function and Biology Details

Reaction catalysed: 
L-glutamine + H(2)O = L-glutamate + NH(3)
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-131797 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Glutaminase kidney isoform, mitochondrial 65 kDa chain Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 534 amino acids
Theoretical weight: 58.94 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O94925 (Residues: 71-600; Coverage: 79%)
  • Best match: O94925-3 (Residues: 71-598)
Gene names: GLS, GLS1, KIAA0838
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand EN3 2 x EN3
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SSRF BEAMLINE BL19U1
Spacegroup: P21
Unit cell:
a: 49.974Å b: 138.673Å c: 177.669Å
α: 90° β: 94.16° γ: 90°
R-values:
R R work R free
0.224 0.222 0.26
Expression system: Escherichia coli BL21(DE3)

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Citations

2 review citations

Harnessing the cyclization strategy for new drug discovery.
Tang et al. (2022)
1 more

1 mention without citation

An Insight into the Medicinal Chemistry Perspective of Macrocyclic Derivatives with Antitumor Activity: A Systematic Review.
Liang et al. (2022)

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