4PF3: Mineralocorticoid receptor

Mineralocorticoid receptor ligand-binding domain with compuond 37a. Determined by X-ray diffraction at 1.1 Å resolution. Released 26 Nov 2014.

Method: X-ray diffraction
Resolution: 1.1 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,404
Mol. weight: 32.58 kDa
Ligands: HFN
Released: 26 Nov 2014

Explore 4PF3 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4PF3 contains 13 α-helices and 4 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 13 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	738-745	8
α-helix	747-749	3
α-helix	762-785	24
α-helix	790-792	3
α-helix	795-822	28
β-strand	827-830	4	1
β-strand	833-835	3	1
α-helix	837-842	6
α-helix	846-862	17
α-helix	866-877	12
β-strand	880-881	2	2
α-helix	889-909	21
α-helix	911-913	3
α-helix	917-947	31
α-helix	949-952	4
α-helix	958-972	15
β-strand	977-978	2	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mineralocorticoid receptor	A	protein	275	Homo sapiens	P08235 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4PF3_1 Mineralocorticoid receptor (chains A)
GSAPAKEPSVNTALVPQLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTL
NRLAGKQMIQVVKWAKVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYF
APDLVFNEEKMHQSAMYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQ
AAFEEMRTNYIKELRKMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRES
HALKVEFPAMLVEIISDQLPKVESGNVKPLYFHRK

Ligands and cofactors

ID	Name	Formula	Copies
HFN	6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl…	C21 H18 F3 N3 O3	1

Water and common crystallization additives (EDO) are not listed.

Primary citation

Discovery of 6-[5-(4-fluorophenyl)-3-methyl-pyrazol-4-yl]-benzoxazin-3-one derivatives as novel selective nonsteroidal mineralocorticoid receptor antagonists. Hasui, T., Ohyabu, N., Ohra, T. et al. Bioorg Med Chem (2014) 22:5428-5445. DOI 10.1016/j.bmc.2014.07.038 · PubMed

Other PDB entries of the same protein (UniProt P08235 (AlphaFold model), which also has an AlphaFold model), best resolution first:

3VHV 1.35 Å, Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist
3WFG 1.4 Å, Mineralocorticoid receptor ligand-binding domain with compuond 2e
9GC7 1.46 Å, Mineralocorticoid receptor in complex with acylurea antagonists.
6GEV 1.54 Å, Mineralocorticoid receptor in complex with (s)-13
6GGG 1.71 Å, Mineralocorticoid receptor in complex with (s)-13
2AAX 1.75 Å, Mineralocorticoid Receptor Double Mutant with Bound Cortisone
5MWY 1.75 Å, The structure of MR in complex with eplerenone.
6GG8 1.8 Å, Mineralocorticoid receptor in complex with (s)-13
5MWP 1.82 Å, The structure of MR in complex with AZD9977.
5L7H 1.84 Å, MCR IN COMPLEX WITH ligand
2AB2 1.85 Å, Mineralocorticoid Receptor Double Mutant with Bound Spironolactone
5L7E 1.86 Å, MCR IN COMPLEX WITH ligand

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