MolNFT v1 · #94104 · protein
Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 in complex with (4-(4-CHLOROPHENYL)PIPERAZIN-1-YL)(MORPHOLINO) methanone (24)
4HMN · Aldo-keto reductase family 1 member C3: “Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 in complex with…”. X-ray diffraction, 2 ligands (NAP, 16J), 2 pockets (best druggability 0.78). MolNFT v1 #94104 on…
- PDB
- 4HMN
- 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.-.-.-, 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20
- UniProt
- P42330
- Ligands
- NAP, 16J
- Pockets
- 2 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aldo-keto reductase family 1 member C3 (EC 1.-.-.-, 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 | 42% helix, 17% strand | P42330 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- 16J · [4-(4-chlorophenyl)piperazin-1-yl](morpholin-4-yl)methanone · ligand · chains A
- EDO · 1,2-ethanediol · additive · 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 | 481 | 0.78 | 0.86 | 56 | NAP, 16J |
| 2 | 110 | 0.39 | 0.75 | 17 | empty |
Compared structures
- 4HMN · 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 4HMN · PDBe 4HMN · UniProt P42330
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