MolNFT v1 · #107575 · protein
Crystal structure of the human carboxypeptidase A1 in complex with the phosphinic inhibitor acetyl-leu-ala-Y(PO2CH2)-homophe-oh
4UEE: “Crystal structure of the human carboxypeptidase A1 in complex with the phosphinic inhibitor…”. X-ray diffraction, 2 ligands (LA9, ZN), 3 pockets (best druggability 0.81). MolNFT v1 #107575 on GenesisL1: 3D structure, binding sites…
- PDB
- 4UEE
- Type
- protein
- Length
- 613 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxypeptidase A1
- EC
- 3.4.17.1
- UniProt
- P15085
- Ligands
- LA9, ZN
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carboxypeptidase A1 (EC 3.4.17.1) | protein | 307 | 38% helix, 18% strand | P15085 |
| B | Carboxypeptidase A1 (EC 3.4.17.1) | protein | 306 | 38% helix, 18% strand | P15085 |
Ligands and binding sites
- LA9 · (2S)-2-{[(R)-{(1R)-1-[(N-acetyl-L-leucyl)amino]ethyl}(hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1012 | 0.81 | 0.82 | 92 | LA9 |
| 2 | 76 | 0.52 | 0.85 | 28 | empty |
| 3 | 54 | 0.27 | 0.74 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 797 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 4UEE · Crystal structure of the human CARBOXYPEPTIDASE A1 in complex with the PHOSPHINIC… · the same entry in another collection · chain A against A, TM-score 1.00
- P15085 · AlphaFold monomer V2.0 prediction for carboxypeptidase A1 (P15085) · a predicted model of the same protein · chain B 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 P15085
- Elsewhere: RCSB PDB 4UEE · PDBe 4UEE · UniProt P15085
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