MolNFT v1 · #10986 · protein
Human 3ALPHA-hsd type 3 in ternary complex with NADP and testosterone
1J96 · 3ALPHA-hydroxysteroid dehydrogenase type 3: “Human 3ALPHA-hsd type 3 in ternary complex with NADP and testosterone”. X-ray diffraction, 2 ligands (NAP, TES), 8 pockets (best druggability 0.76). MolNFT v1 #10986 on GenesisL1: 3D…
- PDB
- 1J96
- Type
- protein
- Length
- 641 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3ALPHA-hydroxysteroid dehydrogenase type 3
- EC
- 1.1.1.213
- UniProt
- P52895
- Ligands
- NAP, TES
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3ALPHA-hydroxysteroid dehydrogenase type 3 (EC 1.1.1.213) | protein | 323 | 39% helix, 16% strand | P52895 |
| B | 3ALPHA-hydroxysteroid dehydrogenase type 3 (EC 1.1.1.213) | protein | 318 | 40% helix, 16% strand | P52895 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- TES · Testosterone · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 429 | 0.76 | 0.85 | 45 | ACT, NAP, TES |
| 2 | 441 | 0.74 | 0.84 | 50 | ACT, NAP, TES |
| 3 | 364 | 0.67 | 0.81 | 42 | empty |
| 4 | 74 | 0.44 | 0.81 | 19 | empty |
| 5 | 67 | 0.42 | 0.81 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 298 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 1J96 · Human 3alpha-HSD type 3 in Ternary Complex with NADP and Testosterone · 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 1J96 · PDBe 1J96 · UniProt P52895
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