MolNFT v1 · #104511 · protein
Crystal structure of 3-ketosteroid-9-alpha-hydroxylase (ksha) from M. tuberculosis in complex with 4-androstene-3,17-dione
4QCK · 3-ketosteroid-9-alpha-monooxygenase oxygenase subunit: “Crystal structure of 3-ketosteroid-9-alpha-hydroxylase (ksha) from M. tuberculosis in complex with…”. X-ray diffraction, 4 ligands (FES, ASD, FE), 5 pockets (best druggability…
- PDB
- 4QCK
- Type
- protein
- Length
- 355 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketosteroid-9-alpha-monooxygenase oxygenase subunit
- EC
- 1.14.13.142
- UniProt
- P71875
- Ligands
- FES, ASD, FE, PO4
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-ketosteroid-9-alpha-monooxygenase oxygenase subunit (EC 1.14.13.142) | protein | 355 | 26% helix, 37% strand | P71875 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · chains A
- ASD · 4-androstene-3-17-dione · ligand · chains A
- FE · Fe (III) ion · metal · chains A
- PO4 · Phosphate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 502 | 0.75 | 0.83 | 47 | FE, ASD |
| 2 | 208 | 0.53 | 0.77 | 24 | empty |
| 3 | 85 | 0.42 | 0.79 | 21 | empty |
| 4 | 99 | 0.40 | 0.77 | 18 | empty |
| 5 | 53 | 0.28 | 0.74 | 14 | empty |
Compared structures
- 4QCK · Crystal structure of 3-ketosteroid-9-alpha-hydroxylase (KshA) from M. tuberculosis in… · the same entry in another collection · chain A against A, TM-score 1.00
- P71875 · AlphaFold monomer V2.0 prediction for 3-ketosteroid-9-alpha- monooxygenase, oxygenase… · a predicted model of the same protein · chain A 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 P71875
- Elsewhere: RCSB PDB 4QCK · PDBe 4QCK · UniProt P71875
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