4OC2: X-ray Structure Of Of Human Glutamate Carboxypeptidase Ii (gcpii) In A Complex With Ceibzl, A Urea-based Inhibitor N~2~-{[(1s)-1-carboxybut- 3-yn-1-yl]carbamoyl}-n~6~-(4-iodobenzoyl)-l-lysine

Citation:
Abstract
Urea-based inhibitors of human glutamate carboxypeptidase II (GCPII) have advanced into clinical trials for imaging metastatic prostate cancer. In parallel efforts, agents with increased lipophilicity have been designed and evaluated for targeting GCPII residing within the neuraxis. Here we report the structural and computational characterization of six complexes between GCPII and P1'-diversified urea-based inhibitors that have the C-terminal glutamate replaced by more hydrophobic moieties. The X-ray structures are complemented by quantum mechanics calculations that provide a quantitative insight into the GCPII/inhibitor interactions. These data can be used for the rational design of novel glutamate-free GCPII inhibitors with tailored physicochemical properties.
PDB ID: 4OC2Download
MMDB ID: 120116
PDB Deposition Date: 2014/1/8
Updated in MMDB: 2014/05
Experimental Method:
x-ray diffraction
Resolution: 1.65  Å
Source Organism:
Similar Structures:
Biological Unit for 4OC2: dimeric; determined by author and by software (PISA)
Molecular Components in 4OC2
Label Count Molecule
Proteins (2 molecules)
2
Glutamate Carboxypeptidase 2(Gene symbol: FOLH1)
Molecule annotation
Chemicals (36 molecules)
1
20
2
4
3
2
4
4
5
2
6
2
7
2
* Click molecule labels to explore molecular sequence information.

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