MolNFT v1 · #86721 · protein
Pikc D50N mutant in complex with the engineered cycloalkane substrate mimic bearing a termianl N,N-dimethylamino group
4BF4 · Cytochrome P450 hydroxylase pikc: “Pikc D50N mutant in complex with the engineered cycloalkane substrate mimic bearing a termianl…”. X-ray diffraction, 3 ligands (HEM, 17Q, SO4), 20 pockets (best druggability 0.87). MolNFT v1 #86721…
- PDB
- 4BF4
- Type
- protein
- Length
- 6,345 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 hydroxylase pikc
- UniProt
- O87605
- Ligands
- HEM, 17Q, SO4
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, F, G, H, I, P | Cytochrome P450 hydroxylase pikc | protein | 396 | 53% helix, 9% strand | O87605 |
| B, D, E, J, K, L, M, N, O | Cytochrome P450 hydroxylase pikc | protein | 397 | 51% helix, 10% strand | O87605 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 16 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
- 17Q · 1.7.6 5-cyclododecyloxy-N,N-dimethyl-pentan-1-amine · ligand · 2 copies · chains C, G
- SO4 · Sulfate ion · ion · 12 copies · chains A, E, B, D, H, F, I, J, M, O, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 992 | 0.87 | 0.88 | 76 | HEM |
| 2 | 1119 | 0.87 | 0.88 | 104 | HEM, 17Q |
| 3 | 955 | 0.87 | 0.88 | 76 | HEM |
| 4 | 997 | 0.87 | 0.87 | 94 | HEM |
| 5 | 998 | 0.86 | 0.87 | 77 | HEM |
Interfaces
32 interfaces between chains.
- D–O · 635 Ų buried · 5 hydrogen bonds · protein-protein
- B–L · 584 Ų buried · 5 hydrogen bonds · protein-protein
- A–G · 551 Ų buried · 3 hydrogen bonds · protein-protein
- G–O · 547 Ų buried · 13 hydrogen bonds · protein-protein
- J–M · 532 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 4BF4 · PikC D50N mutant in complex with the engineered cycloalkane substrate mimic bearing a… · the same entry in another collection · chain P against P, 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 O87605
- Elsewhere: RCSB PDB 4BF4 · PDBe 4BF4 · UniProt O87605
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.