MolNFT v1 · #4961 · protein
Crystal structure of ketosteroid isomerase mutant D40N (D38N ti numbering) from pseudomonas putida complexed with androsten-3BETA-ol-17-one
1E3R: “Crystal structure of ketosteroid isomerase mutant D40N (D38N ti numbering) from pseudomonas putida complexed…”. X-ray diffraction, 1 ligand (AND), 3 pockets (best druggability 0.65). MolNFT v1 #4961 on GenesisL1: 3D structure…
- PDB
- 1E3R
- Type
- protein
- Length
- 251 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isomerase
- UniProt
- P07445
- Ligands
- AND
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isomerase | protein | 126 | 29% helix, 40% strand | P07445 |
| B | Isomerase | protein | 125 | 31% helix, 40% strand | P07445 |
Ligands and binding sites
- AND · 3-beta-hydroxy-5-androsten-17-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 248 | 0.65 | 0.82 | 28 | AND |
| 2 | 204 | 0.64 | 0.83 | 24 | AND |
| 3 | 53 | 0.29 | 0.75 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1094 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 1E3R · Crystal structure of ketosteroid isomerase mutant D40N (D38N TI numbering) from… · the same entry in another collection · chain B against B, TM-score 1.00
- P07445 · AlphaFold monomer V2.0 prediction for steroid delta-isomerase (P07445) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P07445
- Elsewhere: RCSB PDB 1E3R · PDBe 1E3R · UniProt P07445
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