MolNFT v1 · #41151 · protein
Crystal structure of ((2S)-5-amino-2-((1-N-propyl-1H-imidazol-4-yl) METHYL)PENTANOIC acid) UK396,082 a tafia inhibitor, bound to activated porcine pancreatic carboxypeptidaseb
2JEW · Carboxypeptidase B: “Crystal structure of ((2S)-5-amino-2-((1-N-propyl-1H-imidazol-4-yl) METHYL)PENTANOIC acid) UK396,082 a tafia…”. X-ray diffraction, 2 ligands (720, ZN), 1 pocket (best druggability 0.52). MolNFT v1 #41151 on…
- PDB
- 2JEW
- Type
- protein
- Length
- 304 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxypeptidase B
- EC
- 3.4.17.2
- UniProt
- P09955
- Ligands
- 720, ZN
- Pockets
- 1 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carboxypeptidase B (EC 3.4.17.2) | protein | 304 | 39% helix, 17% strand | P09955 |
Ligands and binding sites
- 720 · (2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 136 | 0.52 | 0.81 | 22 | 720 |
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 2JEW · Crystal structure of ((2S)-5-amino-2-((1-n-propyl-1H-imidazol-4-yl) methyl)pentanoic… · the same entry in another collection · chain A against A, TM-score 1.00
- P09955 · AlphaFold monomer V2.0 prediction for carboxypeptidase B (P09955) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P09955
- Elsewhere: RCSB PDB 2JEW · PDBe 2JEW · UniProt P09955
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