MolNFT v1 · #27658 · protein

X-ray structure of eralpha lbd bound to a tetrahydroisoquinoline serm ligand at 2.05A resolution

1XQC · Estrogen receptor: “X-ray structure of eralpha lbd bound to a tetrahydroisoquinoline serm ligand at 2.05A resolution”. X-ray diffraction, 1 ligand (AEJ), 14 pockets (best druggability 0.77). MolNFT v1 #27658 on GenesisL1: 3D…

PDB: 1XQC
Type: protein
Length: 890 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Estrogen receptor
UniProt: P03372
Ligands: AEJ
Pockets: 14 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Estrogen receptor	protein	224	71% helix, 3% strand	P03372
B, D	Estrogen receptor	protein	221	71% helix, 4% strand	P03372

Ligands and binding sites

AEJ · (1S)-1-{4-[(9AR)-octahydro-2H-pyrido[1,2-a]pyrazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol · ligand · 4 copies · chains A, C, B, D

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

Pockets

14 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	238	0.77	0.90	26	AEJ
2	947	0.76	0.79	94	empty
3	277	0.76	0.88	36	AEJ
4	220	0.75	0.89	28	AEJ
5	239	0.74	0.88	29	AEJ

Interfaces

5 interfaces between chains.

A–B · 1657 Å² buried · 24 hydrogen bonds · protein-protein
C–D · 1626 Å² buried · 19 hydrogen bonds · protein-protein
A–C · 311 Å² buried · 2 hydrogen bonds · protein-protein
B–C · 143 Å² buried · 4 hydrogen bonds · protein-protein
A–D · 16 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

1XQC · X-ray structure of ERalpha LBD bound to a tetrahydroisoquinoline SERM ligand at 2.05A… · the same entry in another collection · chain D against D, 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 0.93

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 1XQC · PDBe 1XQC · UniProt P03372

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