MolNFT v1 · #124394 · protein
The crystal structure of the D251N mutant of CYP199A4 in complex with 4-methoxybenzoate
5KDY · Cytochrome P450: “The crystal structure of the D251N mutant of CYP199A4 in complex with 4-methoxybenzoate”. X-ray diffraction, 3 ligands (HEM, ANN, CL), 2 pockets (best druggability 0.85). MolNFT v1 #124394 on GenesisL1: 3D…
- PDB
- 5KDY
- Type
- protein
- Length
- 393 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- Q2IU02
- Ligands
- HEM, ANN, CL
- Pockets
- 2 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 | protein | 393 | 49% helix, 13% strand | Q2IU02 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- ANN · 4-methoxybenzoic acid · ligand · chains A
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 335 | 0.85 | 0.94 | 47 | HEM, ANN |
| 2 | 153 | 0.46 | 0.77 | 22 | empty |
Compared structures
- 5KDY · The crystal structure of the D251N mutant of CYP199A4 in complex with 4-methoxybenzoate · the same entry in another collection · 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 Q2IU02
- Elsewhere: RCSB PDB 5KDY · PDBe 5KDY · UniProt Q2IU02
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