7NPC: ROR(gamma)t ligand binding domain

ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156. Determined by X-ray diffraction at 1.47 Å resolution. Released 2 Jun 2021.

Method: X-ray diffraction
Resolution: 1.47 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,161
Mol. weight: 28.63 kDa
Ligands: ULT
Released: 2 Jun 2021

Explore 7NPC in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

7NPC contains 17 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: 17 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	269-284	16
α-helix	289-294	6
α-helix	295-297	3
β-strand	299	1	1
α-helix	302-310	9
α-helix	313-336	24
α-helix	341-343	3
α-helix	346-364	19
α-helix	365-368	4
β-strand	369-370	2	1
β-strand	375-378	4	1
β-strand	381-383	3	1
α-helix	385-391	7
α-helix	394-408	15
α-helix	414-425	12
α-helix	436-456	21
α-helix	460-465	6
α-helix	467-468	2
α-helix	471-489	19
α-helix	491-494	4
α-helix	499-505	7

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Nuclear receptor ROR-gamma	A	protein	240	Homo sapiens	P51449 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7NPC_1 Nuclear receptor ROR-gamma (chains A)
TEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEA
IQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMEL
FRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLE
LAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS

Ligands and cofactors

ID	Name	Formula	Copies
ULT	4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-…	C22 H14 Cl F3 N2 O4	1

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

Primary citation

Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. Meijer, F.A., Saris, A.O.W.M., Doveston, R.G. et al. J Med Chem (2021) 64:9238-9258. DOI 10.1021/acs.jmedchem.1c00475 · PubMed

Other PDB entries of the same protein (UniProt P51449 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6T4X 1.48 Å, ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric…
5APH 1.54 Å, Ligand complex of RORg LBD
6R7K 1.54 Å, Ligand complex of RORg LBD
7NP5 1.55 Å, ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216
6W9I 1.61 Å, Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma…
6SAL 1.61 Å, ROR(gamma)t ligand binding domain in complex with allosteric ligand FM26
7OFK 1.61 Å, Ligand complex of RORg LBD
6T4T 1.62 Å, ROR(gamma)t ligand binding domain in complex with 20-alpha-hydroxycholesterol and…
7KXD 1.62 Å, Crystal structure of rar-related orphan receptor C (nhis-RORGT(244-487)-L6-SRC1(678-692))…
9N9L 1.64 Å, An RORgt Inverse agonist for treatment of Psoriasis
5NTW 1.64 Å, Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding…
6G07 1.66 Å, Rorgt (264-518;C455S) in complex with inverse agonist "cpd-9" and RIP140 peptide at 1.66A

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