MolNFT v1 · #93424 · protein
Cytochrome P450BM3-cis cyclopropanation catalyst
4H24 · Cytochrome P450-BM3 variant P450BM3-cis: “Cytochrome P450BM3-cis cyclopropanation catalyst”. X-ray diffraction, 1 ligand (HEM), 20 pockets (best druggability 0.87). MolNFT v1 #93424 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4H24
- Type
- protein
- Length
- 1,820 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450-BM3 variant P450BM3-cis
- EC
- 1.14.14.1
- UniProt
- P14779
- Ligands
- HEM
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 53% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450-BM3 variant P450BM3-cis (EC 1.14.14.1) | protein | 457 | 53% helix, 11% strand | P14779 |
| B | Cytochrome P450-BM3 variant P450BM3-cis (EC 1.14.14.1) | protein | 452 | 53% helix, 12% strand | P14779 |
| C | Cytochrome P450-BM3 variant P450BM3-cis (EC 1.14.14.1) | protein | 456 | 54% helix, 11% strand | P14779 |
| D | Cytochrome P450-BM3 variant P450BM3-cis (EC 1.14.14.1) | protein | 455 | 53% helix, 11% strand | P14779 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.87 | 0.90 | 90 | HEM |
| 2 | 982 | 0.87 | 0.88 | 92 | HEM |
| 3 | 816 | 0.87 | 0.89 | 86 | HEM |
| 4 | 822 | 0.87 | 0.89 | 88 | HEM |
| 5 | 818 | 0.69 | 0.76 | 86 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1000 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 994 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 318 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4H24 · Cytochrome P450BM3-CIS cyclopropanation catalyst · the same entry in another collection · chain D against D, TM-score 1.00
- P14779 · AlphaFold monomer V2.0 prediction for bifunctional cytochrome P450/NADPH--P450 reductase… · a predicted model of the same protein · chain B 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 P14779
- Elsewhere: RCSB PDB 4H24 · PDBe 4H24 · UniProt P14779
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