MolNFT v1 · #182486 · protein
Gdc-9545 in complex with estrogen receptor alpha
7MSA: “Gdc-9545 in complex with estrogen receptor alpha”. X-ray diffraction, 2 ligands (G9J, ZNM), 16 pockets (best druggability 0.79). MolNFT v1 #182486 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7MSA
- Type
- protein
- Length
- 912 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Estrogen receptor
- UniProt
- P03372
- Ligands
- G9J, ZNM
- Pockets
- 16 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 72% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Estrogen receptor | protein | 234 | 71% helix, 4% strand | P03372 |
| A | Estrogen receptor | protein | 225 | 71% helix, 4% strand | P03372 |
| C | Estrogen receptor | protein | 225 | 76% helix, 4% strand | P03372 |
| B | Estrogen receptor | protein | 228 | 71% helix, 4% strand | P03372 |
Ligands and binding sites
- G9J · (2S)-3-(3-hydroxyphenyl)-2-(4-iodophenyl)-4-methyl-2H-1-benzopyran-6-ol · ligand · 2 copies · chains D, B
- ZNM · 3-[(1R,3R)-1-(2,6-difluoro-4-{[1-(3-fluoropropyl) azetidin-3-yl]amino}phenyl)-3-methyl-1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol · ligand · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 304 | 0.79 | 0.89 | 34 | G9J |
| 2 | 255 | 0.78 | 0.90 | 28 | G9J |
| 3 | 227 | 0.77 | 0.90 | 25 | ZNM |
| 4 | 235 | 0.77 | 0.90 | 27 | ZNM |
| 5 | 386 | 0.64 | 0.78 | 60 | empty |
Interfaces
4 interfaces between chains.
- C–B · 1574 Ų buried · 24 hydrogen bonds · protein-protein
- D–A · 1507 Ų buried · 19 hydrogen bonds · protein-protein
- D–B · 157 Ų buried · 0 hydrogen bonds · protein-protein
- D–C · 18 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
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 P03372
- Elsewhere: RCSB PDB 7MSA · PDBe 7MSA · UniProt P03372
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