MolNFT v1 · #102614 · protein
Crystal structure of bovine serum albumin in complex with naproxen
4OR0: “Crystal structure of bovine serum albumin in complex with naproxen”. X-ray diffraction, 1 ligand (NPS), 11 pockets (best druggability 0.83). MolNFT v1 #102614 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4OR0
- Type
- protein
- Length
- 1,164 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Serum albumin
- UniProt
- P02769
- Ligands
- NPS
- Pockets
- 11 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Serum albumin | protein | 582 | 74% helix, 0% strand | P02769 |
Ligands and binding sites
- NPS · (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid · ligand · 6 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.83 | 0.85 | 72 | NPS, PEG |
| 2 | 778 | 0.82 | 0.85 | 71 | NPS |
| 3 | 974 | 0.80 | 0.82 | 114 | PGE |
| 4 | 1037 | 0.78 | 0.80 | 67 | empty |
| 5 | 1069 | 0.78 | 0.80 | 73 | empty |
Interfaces
1 interface between chains.
- A–B · 354 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 34 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 P02769
- Elsewhere: RCSB PDB 4OR0 · PDBe 4OR0 · UniProt P02769
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