MolNFT v1 · #104523 · protein
Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KSHA5) from R. rhodochrous in complex with 1,4-30Q-CoA
4QDD · 3-ketosteroid 9ALPHA-hydroxylase oxygenase: “Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KSHA5) from R. rhodochrous in complex with…”. X-ray diffraction, 3 ligands (FES, 30Q, FE2), 5 pockets (best druggability 0.75).…
- PDB
- 4QDD
- Type
- protein
- Length
- 366 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketosteroid 9ALPHA-hydroxylase oxygenase
- UniProt
- F1CMY8
- Ligands
- FES, 30Q, FE2
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-ketosteroid 9ALPHA-hydroxylase oxygenase | protein | 366 | 22% helix, 34% strand | F1CMY8 |
Ligands and binding sites
- FES · Fe2/s2 (inorganic) cluster · ligand · chains A
- 30Q · S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name) · ligand · chains A
- FE2 · Fe (II) ion · metal · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 693 | 0.75 | 0.81 | 58 | 30Q |
| 2 | 214 | 0.52 | 0.77 | 23 | empty |
| 3 | 173 | 0.52 | 0.78 | 27 | empty |
| 4 | 68 | 0.34 | 0.76 | 16 | empty |
| 5 | 65 | 0.33 | 0.76 | 20 | empty |
Compared structures
- 4QDD · Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KshA5) from R. rhodochrous in… · the same entry in another collection · chain A against A, TM-score 1.00
- F1CMY8 · 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 0.96
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 F1CMY8
- Elsewhere: RCSB PDB 4QDD · PDBe 4QDD · UniProt F1CMY8
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