MolNFT v1 · #48998 · protein

Crystal structure of estrogen receptor alpha mutant 537S complexed with 4-(6-hydroxy-1H-indazol-3-YL)BENZENE-1,3-diol

2QA6: “Crystal structure of estrogen receptor alpha mutant 537S complexed with…”. X-ray diffraction, 1 ligand (KN2), 7 pockets (best druggability 0.82). MolNFT v1 #48998 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2QA6
Type: protein
Length: 505 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor; Nuclear receptor coactivator 2
UniProt: P03372, Q8BN74
Ligands: KN2
Pockets: 7 · best druggability 0.82

Structure

x-ray diffraction · 4 distinct chains · 70% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Estrogen receptor	protein	243	71% helix, 4% strand	P03372
B	Estrogen receptor	protein	242	70% helix, 4% strand	P03372
C	Nuclear receptor coactivator 2	protein	9	78% helix, 0% strand	Q8BN74
D	Nuclear receptor coactivator 2	protein	11	45% helix, 0% strand	Q8BN74

Ligands and binding sites

KN2 · 4-(6-hydroxy-1H-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

7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	138	0.82	0.98	22	KN2
2	140	0.81	0.97	21	KN2
3	316	0.64	0.80	40	empty
4	367	0.63	0.78	38	empty
5	84	0.61	0.89	18	empty

Interfaces

3 interfaces between chains.

A–B · 1774 Å² buried · 20 hydrogen bonds · protein-protein
B–D · 513 Å² buried · 3 hydrogen bonds · protein-protein
A–C · 485 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

2QA6 · Crystal Structure of Estrogen Receptor Alpha mutant 537S Complexed 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 Q8BN74
Elsewhere: RCSB PDB 2QA6 · PDBe 2QA6 · UniProt P03372 · UniProt Q8BN74

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