MolNFT v1 · #90350 · protein
The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid
4EGP · Cytochrome P450: “The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid”. X-ray diffraction, 4 ligands (FIV, HEM, SO4), 7 pockets (best druggability 0.86). MolNFT v1 #90350 on GenesisL1: 3D structure, binding…
- PDB
- 4EGP
- Type
- protein
- Length
- 786 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450
- UniProt
- Q2IU02
- Ligands
- FIV, HEM, SO4, CL
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Cytochrome P450 | protein | 393 | 49% helix, 12% strand | Q2IU02 |
Ligands and binding sites
- FIV · naphthalene-2-carboxylic acid · ligand · 3 copies · chains A, B
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 350 | 0.86 | 0.95 | 48 | HEM, FIV |
| 2 | 388 | 0.85 | 0.93 | 61 | HEM, FIV |
| 3 | 132 | 0.79 | 0.96 | 34 | empty |
| 4 | 407 | 0.60 | 0.76 | 45 | SO4, GOL |
| 5 | 174 | 0.47 | 0.76 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 573 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4EGP · The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid · 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 4EGP · PDBe 4EGP · UniProt Q2IU02
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