Research workbench
Crystal structure of 11BETA-HSD1 double mutant (L262R, F278E) complexed with 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2, 4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-ol
Analyse Crystal structure of 11BETA-HSD1 double mutant (L262R, F278E) complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5QII
- Type
- protein
- Length
- 1,065 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, HJG
- Pockets
- 15 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 262 | 52% helix, 15% strand | P28845 |
| B, E | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 265 | 51% helix, 14% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 273 | 50% helix, 14% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, D, E
- HJG · 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4, 3-a]pyridin-8-yl}propan-2-ol · ligand · 4 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 666 | 0.84 | 0.88 | 64 | NAP, HJG |
| 2 | 693 | 0.84 | 0.87 | 65 | NAP, HJG |
| 3 | 660 | 0.83 | 0.87 | 62 | NAP, HJG |
| 4 | 724 | 0.83 | 0.86 | 69 | NAP, HJG |
| 5 | 577 | 0.74 | 0.81 | 83 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2795 Ų buried · 25 hydrogen bonds · protein-protein
- D–E · 2739 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 516 Ų buried · 2 hydrogen bonds · protein-protein
- B–E · 365 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 119 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5QII · Crystal structure of 11BETA-HSD1 double mutant (L262R, F278E) complexed with… · the same entry in another collection · chain E against E, 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 5QII · PDBe 5QII · UniProt P28845
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