3VHV: Mineralocorticoid receptor

Mineralocorticoid receptor ligand-binding domain with non-steroidal antagonist. Determined by X-ray diffraction at 1.35 Å resolution. Released 28 Dec 2011.

Method: X-ray diffraction
Resolution: 1.35 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,489
Mol. weight: 31.05 kDa
Ligands: LD2, LD1
Released: 28 Dec 2011

Explore 3VHV in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3VHV contains 12 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: 12 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	728-733	6
α-helix	738-745	8
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	880-882	3	2
α-helix	889-908	20
α-helix	917-947	31
α-helix	949-952	4
α-helix	958-972	15
β-strand	976-978	3	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Mineralocorticoid receptor	A	protein	260	Homo sapiens	P08235 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>3VHV_1 Mineralocorticoid receptor (chains A)
GSLSTISRALTPSPVMVLENIEPEIVYAGYDSSKPDTAENLLSTLNRLAGKQMIQVVKWA
KVLPGFKNLPLEDQITLIQYSWMSLLSFALSWRSYKHTNSQFLYFAPDLVFNEEKMHQSA
MYELCQGMHQISLQFVRLQLTFEEYTIMKVLLLLSTIPKDGLKSQAAFEEMRTNYIKELR
KMVTKCPNNSGQSWQRFYQLTKLLDSMHDLVSDLLEFCFYTFRESHALKVEFPAMLVEII
SDQLPKVESGNVKPLYFHRK

Ligands and cofactors

ID	Name	Formula	Copies
LD2	6-[(1E)-2-phenyl-N-(3-sulfanyl-4H-1,2,4-triazol-4-yl)ethanimidoyl]-2H-1,4-benzo…	C18 H15 N5 O2 S	1
LD1	6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzox…	C18 H13 N5 O2 S	1

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

Primary citation

Identification of Benzoxazin-3-one Derivatives as Novel, Potent, and Selective Nonsteroidal Mineralocorticoid Receptor Antagonists. Hasui, T., Matsunaga, N., Ora, T. et al. J Med Chem (2011) 54:8616-8631. DOI 10.1021/jm2011645 · PubMed

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

4PF3 1.1 Å, Mineralocorticoid receptor ligand-binding domain with compuond 37a
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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