MolNFT v1 · #98358 · protein
P450CIN active site water: implications for substrate binding and solvent accessibility
4L77: “P450CIN active site water: implications for substrate binding and solvent accessibility”. X-ray diffraction, 3 ligands (HEM, CNL, SO4), 9 pockets (best druggability 0.87). MolNFT v1 #98358 on GenesisL1: 3D structure, binding sites…
- PDB
- 4L77
- Type
- protein
- Length
- 794 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P450CIN
- EC
- 1.14.-.-
- UniProt
- Q8VQF6
- Ligands
- HEM, CNL, SO4
- Pockets
- 9 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | P450CIN (EC 1.14.-.-) | protein | 397 | 50% helix, 12% strand | Q8VQF6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CNL · 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A, B
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 496 | 0.87 | 0.94 | 50 | HEM, CNL |
| 2 | 564 | 0.86 | 0.92 | 59 | HEM, CNL |
| 3 | 603 | 0.68 | 0.77 | 52 | SO4 |
| 4 | 282 | 0.54 | 0.76 | 48 | empty |
| 5 | 74 | 0.47 | 0.82 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 553 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4L77 · P450cin Active Site Water: Implications for Substrate Binding and Solvent Accessibility · the same entry in another collection · chain A against A, TM-score 1.00
- Q8VQF6 · AlphaFold monomer V2.0 prediction for 1,8-cineole 2-endo- monooxygenase (Q8VQF6) · 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 Q8VQF6
- Elsewhere: RCSB PDB 4L77 · PDBe 4L77 · UniProt Q8VQF6
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