MolNFT v1 · #48117 · protein
Crystal structure of activated porcine pancreatic carboxypeptidase B ({(R)-1-[(S)-2-benzyloxycarbonylamino-3- (4-hydroxy-phenyl)-propionylamino]-2-methyl-propyl}- hydroxy-phosphinoyloxy)-(3-guanidino-phenyl)-acetic acid complex
2PJC: “Crystal structure of activated porcine pancreatic carboxypeptidase B ({(R)-1-[(S)-2-benzyloxycarbonylamino-3…”. X-ray diffraction, 2 ligands (343, ZN), 5 pockets (best druggability 0.66). MolNFT v1 #48117 on GenesisL1: 3D structure…
- PDB
- 2PJC
- Type
- protein
- Length
- 912 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxypeptidase B
- EC
- 3.4.17.2
- UniProt
- P09955
- Ligands
- 343, ZN
- Pockets
- 5 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Carboxypeptidase B (EC 3.4.17.2) | protein | 304 | 39% helix, 17% strand | P09955 |
Ligands and binding sites
- 343 · (2S)-(3-{[amino(imino)methyl]amino}phenyl){[(s)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-tyrosyl}amino)-2-methylpropyl](hydroxy)phosphoryl]oxy}acetic acid · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 105 | 0.66 | 0.90 | 24 | 343 |
| 2 | 114 | 0.64 | 0.88 | 22 | 343 |
| 3 | 125 | 0.63 | 0.87 | 25 | 343 |
| 4 | 273 | 0.53 | 0.75 | 31 | empty |
| 5 | 118 | 0.41 | 0.76 | 24 | empty |
Interfaces
2 interfaces between chains.
- A–B · 482 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 215 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 disulfide (disulfide).
Compared structures
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 2PJC · PDBe 2PJC · UniProt P09955
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