MolNFT v1 · #27701 · protein
Crystal structure of active site F1-mutant Y205F complex with inhibitor pck
1XRL · Proline iminopeptidase: “Crystal structure of active site F1-mutant Y205F complex with inhibitor pck”. X-ray diffraction, 1 ligand (PHK), 2 pockets (best druggability 0.74). MolNFT v1 #27701 on GenesisL1: 3D structure, binding sites…
- PDB
- 1XRL
- Type
- protein
- Length
- 290 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Proline iminopeptidase
- EC
- 3.4.11.5
- UniProt
- P96084
- Ligands
- PHK
- Pockets
- 2 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Proline iminopeptidase (EC 3.4.11.5) | protein | 290 | 47% helix, 18% strand | P96084 |
Ligands and binding sites
- PHK · (2R,3S)-3-amino-1-chloro-4-phenyl-butan-2-ol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 75 | 0.74 | 0.97 | 20 | PHK |
| 2 | 125 | 0.44 | 0.76 | 19 | empty |
Modifications
Observed in the structure: 1 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 1XRL · Crystal structure of active site F1-mutant Y205F complex with inhibitor PCK · the same entry in another collection · chain A against A, TM-score 1.00
- P96084 · AlphaFold monomer V2.0 prediction for proline iminopeptidase (P96084) · 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 P96084
- Elsewhere: RCSB PDB 1XRL · PDBe 1XRL · UniProt P96084
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