Research workbench
Structure of human placental aromatase complexed with designed inhibitor HDDG046 (compound 5)
Analyse Structure of human placental aromatase complexed with designed inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4GL7
- Type
- protein
- Length
- 452 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cytochrome P450 19A1
- EC
- 1.14.14.1
- UniProt
- P11511
- Ligands
- HEM, 0XJ
- Pockets
- 6 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cytochrome P450 19A1 (EC 1.14.14.1) | protein | 452 | 55% helix, 8% strand | P11511 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- 0XJ · (6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 635 | 0.86 | 0.90 | 68 | HEM, 0XJ |
| 2 | 172 | 0.45 | 0.75 | 24 | empty |
| 3 | 83 | 0.39 | 0.77 | 15 | empty |
| 4 | 54 | 0.39 | 0.81 | 13 | empty |
| 5 | 63 | 0.33 | 0.77 | 21 | empty |
Compared structures
- 4GL7 · Structure of human placental aromatase complexed with designed inhibitor HDDG046… · the same entry in another collection · chain A against A, TM-score 1.00
- P11511 · AlphaFold monomer V2.0 prediction for aromatase (P11511) · 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 P11511
- Elsewhere: RCSB PDB 4GL7 · PDBe 4GL7 · UniProt P11511
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