MolNFT v1 · #87649 · protein
11B-hydroxysteroid dehydrogenase type I in complex with inhibitor
4C7J · Corticosteroid 11-beta-dehydrogenase isozyme 1: “11B-hydroxysteroid dehydrogenase type I in complex with inhibitor”. X-ray diffraction, 2 ligands (NAP, 4YQ), 12 pockets (best druggability 0.84). MolNFT v1 #87649 on GenesisL1: 3D…
- PDB
- 4C7J
- Type
- protein
- Length
- 1,036 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Corticosteroid 11-beta-dehydrogenase isozyme 1
- EC
- 1.1.1.146
- UniProt
- P28845
- Ligands
- NAP, 4YQ
- Pockets
- 12 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 53% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 260 | 53% helix, 15% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 266 | 53% helix, 15% strand | P28845 |
| C | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 256 | 52% helix, 14% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 254 | 52% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- 4YQ · 4-cyclopropyl-2-(2-hydroxyethyloxy)-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-1,3-thiazole-5-carboxamide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 645 | 0.84 | 0.88 | 65 | NAP, 4YQ |
| 2 | 575 | 0.84 | 0.89 | 60 | NAP, 4YQ |
| 3 | 656 | 0.82 | 0.87 | 61 | NAP, 4YQ |
| 4 | 646 | 0.81 | 0.86 | 59 | NAP, 4YQ |
| 5 | 671 | 0.77 | 0.82 | 86 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2897 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 2452 Ų buried · 21 hydrogen bonds · protein-protein
- A–D · 457 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 450 Ų buried · 0 hydrogen bonds · protein-protein
- A–C · 102 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4C7J · 11b-Hydroxysteroid Dehydrogenase Type I in complex with inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
- P28845 · AlphaFold monomer V2.0 prediction for corticosteroid 11-beta- dehydrogenase isozyme 1… · a predicted model of the same protein · chain B 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 P28845
- Elsewhere: RCSB PDB 4C7J · PDBe 4C7J · UniProt P28845
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