MolNFT v1 · #170184 · protein
Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro- 3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-CARBONYL)AZETIDIN-3-YL]OXY- 3-PYRIDYL]ISOINDOLIN-1-one
6XZ9 · Cytochrome P450 11B2, mitochondrial: “Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro…”. X-ray diffraction, 2 ligands (HEC, O4W), 13 pockets (best druggability 0.86). MolNFT v1 #170184 on GenesisL1: 3D…
- PDB
- 6XZ9
- Type
- protein
- Length
- 1,403 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, O4W
- Pockets
- 13 · best druggability 0.86
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 | 464 | 59% helix, 10% 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, 10% strand | P19099 |
Ligands and binding sites
- HEC · Heme C · ligand · 3 copies · chains A, B, C
- O4W · 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 908 | 0.86 | 0.88 | 88 | HEC, O4W |
| 2 | 866 | 0.86 | 0.88 | 86 | HEC, O4W |
| 3 | 912 | 0.86 | 0.87 | 85 | HEC, O4W |
| 4 | 540 | 0.65 | 0.76 | 45 | empty |
| 5 | 507 | 0.64 | 0.76 | 43 | empty |
Interfaces
3 interfaces between chains.
- B–C · 793 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 777 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 772 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 6XZ9 · 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 6XZ9 · PDBe 6XZ9 · UniProt P19099
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