Research workbench
Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1- [5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3- PYRIDYL]ETHYL]METHANESULFONAMIDE
Analyse Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6XZ8
- Type
- protein
- Length
- 1,404 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 11B2, mitochondrial
- EC
- 1.14.15.5, 1.14.15.4
- UniProt
- P19099
- Ligands
- HEC, O4T
- Pockets
- 11 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 58% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 11B2, mitochondrial (EC 1.14.15.5, 1.14.15.4) | protein | 465 | 57% helix, 11% strand | P19099 |
| B | Cytochrome P450 11B2, mitochondrial (EC 1.14.15.5, 1.14.15.4) | protein | 473 | 58% helix, 10% strand | P19099 |
| C | Cytochrome P450 11B2, mitochondrial (EC 1.14.15.5, 1.14.15.4) | protein | 466 | 58% helix, 11% strand | P19099 |
Ligands and binding sites
- HEC · Heme C · ligand · 3 copies · chains A, B, C
- O4T · ~{N}-[(1~{R})-1-[5-(6-chloranyl-1,1-dimethyl-3-oxidanylidene-isoindol-2-yl)pyridin-3-yl]ethyl]methanesulfonamide · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 827 | 0.87 | 0.89 | 91 | HEC, O4T |
| 2 | 869 | 0.86 | 0.88 | 84 | HEC, O4T |
| 3 | 863 | 0.86 | 0.88 | 80 | HEC, O4T |
| 4 | 576 | 0.66 | 0.76 | 48 | empty |
| 5 | 519 | 0.65 | 0.77 | 47 | empty |
Interfaces
3 interfaces between chains.
- B–C · 770 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 764 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 760 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6XZ8 · Structure of aldosterone synthase (CYP11B2) in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- P19099 · AlphaFold monomer V2.0 prediction for cytochrome P450 11B2, mitochondrial (P19099) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P19099
- Elsewhere: RCSB PDB 6XZ8 · PDBe 6XZ8 · UniProt P19099
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