MolNFT v1 · #101093 · protein
Crystal structure of glutamate carboxypeptidase II in a complex with urea-based inhibitor
4NGR · Glutamate carboxypeptidase 2: “Crystal structure of glutamate carboxypeptidase II in a complex with urea-based inhibitor”. X-ray diffraction, 7 ligands (J21, NAG, BMA), 9 pockets (best druggability 0.69). MolNFT v1 #101093 on…
- PDB
- 4NGR
- Type
- protein
- Length
- 689 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glutamate carboxypeptidase 2
- EC
- 3.4.17.21
- UniProt
- Q04609
- Ligands
- J21, NAG, BMA, MAN, ZN, CA, CL
- Pockets
- 9 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glutamate carboxypeptidase 2 (EC 3.4.17.21) | protein | 689 | 38% helix, 19% strand | Q04609 |
Ligands and binding sites
- J21 · N-{[(1S)-5-({2-[2-(acetylamino)ethoxy]-4-bromobenzoyl}amino)-1-carboxypentyl]carbamoyl}-L-glutamic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 11 copies · chains A
- BMA · beta-D-mannopyranose · sugar
- MAN · alpha-D-mannopyranose · sugar
- ZN · Zinc ion · metal · 2 copies · chains A
- CA · Calcium ion · metal · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 481 | 0.69 | 0.80 | 55 | J21 |
| 2 | 264 | 0.52 | 0.75 | 38 | empty |
| 3 | 171 | 0.51 | 0.78 | 37 | empty |
| 4 | 150 | 0.51 | 0.79 | 19 | empty |
| 5 | 72 | 0.33 | 0.75 | 20 | empty |
Modifications
Observed in the structure: 7 glycan (N-glycosylation).
Compared structures
- 4NGR · Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q04609 · AlphaFold monomer V2.0 prediction for glutamate carboxypeptidase 2 (Q04609) · a predicted model of the same protein · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q04609
- Elsewhere: RCSB PDB 4NGR · PDBe 4NGR · UniProt Q04609
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