MolNFT v1 · #79858 · protein
Crystal structure of 11B-HSD1 double mutant (L262R, F278E) complexed with 8-{[(2-cyanopyridin-3-YL)METHYL]SULFANYL}-6-hydroxy-3,4-dihydro- 1H-PYRANO[3,4-C]PYRIDINE-5-carbonitrile
3TFQ · Corticosteroid 11-beta-dehydrogenase isozyme 1: “Crystal structure of 11B-HSD1 double mutant (L262R, F278E) complexed with…”. X-ray diffraction, 2 ligands (NAP, 07M), 14 pockets (best druggability 0.83). MolNFT v1 #79858 on…
- PDB
- 3TFQ
- Type
- protein
- Length
- 1,077 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, 07M
- Pockets
- 14 · best druggability 0.83
Structure
x-ray diffraction · 4 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 | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 281 | 49% helix, 14% strand | P28845 |
| D | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 275 | 52% helix, 12% strand | P28845 |
| E | Corticosteroid 11-beta-dehydrogenase isozyme 1 (EC 1.1.1.146) | protein | 259 | 53% helix, 15% strand | P28845 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, D, E
- 07M · 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile · ligand · 4 copies · chains A, B, D, E
- GOL · Glycerol · additive · chains E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 642 | 0.83 | 0.87 | 60 | NAP, 07M |
| 2 | 574 | 0.83 | 0.88 | 52 | NAP, 07M |
| 3 | 642 | 0.82 | 0.87 | 62 | NAP, 07M |
| 4 | 654 | 0.82 | 0.86 | 59 | NAP, 07M |
| 5 | 940 | 0.77 | 0.80 | 155 | GOL |
Interfaces
6 interfaces between chains.
- A–B · 2824 Ų buried · 23 hydrogen bonds · protein-protein
- D–E · 2527 Ų buried · 23 hydrogen bonds · protein-protein
- B–E · 520 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 505 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 98 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3TFQ · Crystal structure of 11b-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 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 3TFQ · PDBe 3TFQ · UniProt P28845
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.