MolNFT v1 · #149992 · protein

Mineralocorticoid receptor in complex with (S)-13

6GGG: “Mineralocorticoid receptor in complex with (S)-13”. X-ray diffraction, 2 ligands (EYN, CL), 3 pockets (best druggability 0.85). MolNFT v1 #149992 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6GGG
Type: protein
Length: 245 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mineralocorticoid receptor; NCOA1 peptide
UniProt: P08235
Ligands: EYN, CL
Pockets: 3 · best druggability 0.85

Structure

x-ray diffraction · 2 distinct chains · 69% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mineralocorticoid receptor	protein	233	69% helix, 5% strand	P08235
B	NCOA1 peptide	protein	12	58% helix, 0% strand	—

Ligands and binding sites

EYN · 2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide · ligand · chains A
CL · Chloride ion · ion · chains A

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

Pockets

3 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	241	0.85	0.96	29	EYN
2	110	0.52	0.82	19	empty
3	142	0.46	0.77	21	empty

Interfaces

1 interface between chains.

A–B · 531 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

6GGG · Mineralocorticoid receptor in complex with (s)-13 · the same entry in another collection · chain A against A, TM-score 1.00
P08235 · AlphaFold monomer V2.0 prediction for mineralocorticoid receptor (P08235) · 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 P08235
Elsewhere: RCSB PDB 6GGG · PDBe 6GGG · UniProt P08235

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