MolNFT v1 · #95226 · protein
Crystal structure of 11B-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-CHLOROPHENYL)CYCLOPROPYL]-8-CYCLOPROPYL[1,2, 4]TRIAZOLO[4,3-A]PYRIDINE
4IJW · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Crystal structure of 11B-HSD1 double mutant (L262R, F278E) in complex with…”. X-ray diffraction, 2 ligands (NAP, 1EQ), 16 pockets (best druggability 0.83). MolNFT v1 #95226 on…
- PDB
- 4IJW
- Type
- protein
- Length
- 1,081 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, 1EQ
- Pockets
- 16 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 263 | 52% helix, 15% strand | P28845 |
| B | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 279 | 49% helix, 14% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 275 | 51% helix, 14% strand | P28845 |
| E | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 264 | 51% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, D, E
- 1EQ · 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine · ligand · 4 copies · chains A, B, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 651 | 0.83 | 0.87 | 66 | NAP, 1EQ |
| 2 | 560 | 0.83 | 0.88 | 51 | NAP, 1EQ |
| 3 | 645 | 0.83 | 0.87 | 65 | NAP, 1EQ |
| 4 | 684 | 0.82 | 0.86 | 69 | NAP, 1EQ |
| 5 | 571 | 0.73 | 0.81 | 79 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2866 Ų buried · 29 hydrogen bonds · protein-protein
- D–E · 2675 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 517 Ų buried · 0 hydrogen bonds · protein-protein
- B–E · 391 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 106 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4IJW · Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex 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 E 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 4IJW · PDBe 4IJW · UniProt P28845
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