MolNFT v1 · #110158 · protein
Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+, 5ALPHA-androstan-3,17-dione and (3BETA, 5ALPHA)-3-hydroxyandrostan-17-one
4XO7 · Aldo-keto reductase family 1 member C2: “Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with NADP+…”. X-ray diffraction, 3 ligands (NAP, ASD, SO4), 12 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 4XO7
- Type
- protein
- Length
- 644 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C2
- EC
- 1.3.1.20, 1.1.1.357
- UniProt
- P52895
- Ligands
- NAP, ASD, SO4
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldo-keto reductase family 1 member C2 (EC 1.3.1.20, 1.1.1.357) | protein | 322 | 39% helix, 16% strand | P52895 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- ASD · 4-androstene-3-17-dione · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 292 | 0.82 | 0.93 | 40 | empty |
| 2 | 453 | 0.76 | 0.84 | 45 | NAP, ASD |
| 3 | 474 | 0.75 | 0.84 | 51 | NAP, ASD |
| 4 | 253 | 0.65 | 0.83 | 25 | SO4 |
| 5 | 138 | 0.52 | 0.80 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1219 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4XO7 · Crystal structure of human 3-alpha hydroxysteroid dehydrogenase type 3 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P52895 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C2 (P52895) · a predicted model of the same protein · chain B 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 P52895
- Elsewhere: RCSB PDB 4XO7 · PDBe 4XO7 · UniProt P52895
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