Research workbench
X-ray crystal structure of CYP142A2 from mycobacterium smegmatis, complexed with cholesterol sulfate.
Analyse X-ray crystal structure of CYP142A2 from mycobacterium smegmatis, complexed… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4TRI
- Type
- protein
- Length
- 801 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P450 heme-thiolate protein
- UniProt
- A0R4Q6
- Ligands
- HEM, C3S
- Pockets
- 6 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | P450 heme-thiolate protein | protein | 401 | 52% helix, 10% strand | A0R4Q6 |
| B | P450 heme-thiolate protein | protein | 400 | 51% helix, 10% strand | A0R4Q6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- C3S · Cholest-5-en-3-yl hydrogen sulfate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 590 | 0.85 | 0.90 | 62 | HEM, C3S |
| 2 | 581 | 0.84 | 0.89 | 62 | C3S, HEM |
| 3 | 1171 | 0.82 | 0.84 | 95 | empty |
| 4 | 174 | 0.60 | 0.83 | 23 | empty |
| 5 | 189 | 0.59 | 0.81 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 836 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4TRI · X-ray crystal structure of CYP142A2 from Mycobacterium smegmatis, complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- A0R4Q6 · AlphaFold monomer V2.0 prediction for steroid C26-monooxygenase (A0R4Q6) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 A0R4Q6
- Elsewhere: RCSB PDB 4TRI · PDBe 4TRI · UniProt A0R4Q6
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