MolNFT v1 · #107543 · protein

Gr in complex with desisobutyrylciclesonide

4UDD · Glucocorticoid receptor: “Gr in complex with desisobutyrylciclesonide”. X-ray diffraction, 2 ligands (CPS, CV7), 2 pockets (best druggability 0.85). MolNFT v1 #107543 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4UDD
Type: protein
Length: 262 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Glucocorticoid receptor; Nuclear receptor coactivator 2
UniProt: P04150, Q15596
Ligands: CPS, CV7
Pockets: 2 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 66% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Glucocorticoid receptor	protein	249	67% helix, 4% strand	P04150
B	Nuclear receptor coactivator 2	protein	13	62% helix, 0% strand	Q15596

Ligands and binding sites

CPS · 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate · ligand · 3 copies · chains A
CV7 · Desisobuytyryl ciclesonide · ligand · chains A
EDO · 1,2-ethanediol · additive · chains A

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	288	0.85	0.95	31	CV7
2	151	0.65	0.86	24	EDO

Interfaces

1 interface between chains.

A–B · 661 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

4UDD · GR in complex with desisobutyrylciclesonide · the same entry in another collection · chain A against A, TM-score 1.00
P04150 · AlphaFold monomer V2.0 prediction for glucocorticoid receptor (P04150) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P04150
Every structure of UniProt Q15596
Elsewhere: RCSB PDB 4UDD · PDBe 4UDD · UniProt P04150 · UniProt Q15596

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