MolNFT v1 · #95575 · protein

Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with constrained way-derivative, 2B

4IU7: “Crystal structure of the estrogen receptor alpha ligand-binding domain in complex with constrained…”. X-ray diffraction, 1 ligand (1GM), 8 pockets (best druggability 0.83). MolNFT v1 #95575 on GenesisL1: 3D structure, binding sites…

PDB: 4IU7
Type: protein
Length: 491 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor; Nuclear receptor coactivator 2
UniProt: P03372, Q15596
Ligands: 1GM
Pockets: 8 · best druggability 0.83

Structure

x-ray diffraction · 4 distinct chains · 69% helix, 3% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	235	68% helix, 3% strand	P03372
B	Estrogen receptor	protein	237	70% helix, 3% strand	P03372
C	Nuclear receptor coactivator 2	protein	10	50% helix, 0% strand	Q15596
D	Nuclear receptor coactivator 2	protein	9	78% helix, 0% strand	Q15596

Ligands and binding sites

1GM · 4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	165	0.83	0.98	25	1GM
2	150	0.82	0.97	24	1GM
3	95	0.64	0.89	18	empty
4	88	0.63	0.89	18	empty
5	322	0.62	0.79	31	empty

Interfaces

3 interfaces between chains.

A–B · 1758 Å² buried · 28 hydrogen bonds · protein-protein
A–C · 533 Å² buried · 3 hydrogen bonds · protein-protein
B–D · 514 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

4IU7 · Crystal Structure of the Estrogen Receptor alpha Ligand-binding Domain in Complex with… · the same entry in another collection · chain A against A, TM-score 1.00
P03372 · AlphaFold monomer V2.0 prediction for estrogen receptor (P03372) · a predicted model of the same protein · chain B against A, TM-score 0.98

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
Every structure of UniProt Q15596
Elsewhere: RCSB PDB 4IU7 · PDBe 4IU7 · UniProt P03372 · UniProt Q15596

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