Research workbench
Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 in complex with 3-((3,4-dihydroisoquinolin-2(1H)-YL)SULFONYL)-N- methylbenzamide (80)
Analyse Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4FAL
- Type
- protein
- Length
- 306 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldo-keto reductase family 1 member C3
- EC
- 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, 0T0
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member C3 (EC 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20) | protein | 306 | 43% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- 0T0 · 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 451 | 0.79 | 0.87 | 51 | NAP, 0T0 |
| 2 | 67 | 0.30 | 0.74 | 15 | empty |
Compared structures
- 4FAL · Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · a predicted model of the same protein · chain A against A, TM-score 1.00
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 P42330
- Elsewhere: RCSB PDB 4FAL · PDBe 4FAL · UniProt P42330
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