7KXD: PDB entry 7KXD

Crystal structure of rar-related orphan receptor C (nhis-RORGT(244-487)-L6-SRC1(678-692)) in complex with {3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol. Determined by X-ray diffraction at 1.62 Å resolution. Released 20 Jan 2021.

Method: X-ray diffraction
Resolution: 1.62 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,252
Mol. weight: 33.23 kDa
Ligands: Z7G
Released: 20 Jan 2021

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

Secondary structure: helices and β-sheets

7KXD contains 16 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: 16 helices, 4 β-strands

Element	Residues	Length	Sheet
α-helix	267-283	17
α-helix	289-294	6
β-strand	299	1	1
α-helix	302-309	8
α-helix	313-337	25
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	469-489	21
α-helix	491-497	7
α-helix	500-506	7
α-helix	521-527	7

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 peptide chimera	A	protein	285	Homo sapiens	P51449 (AlphaFold model), Q15788 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>7KXD_1 Nuclear receptor ROR-gamma, Nuclear receptor coactivator 1 peptide chimera (chains A)
MGSSHHHHHHSSGLVPRGSHMASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSRE
EVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTAL
VLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERL
QIFQHLHPIVVQAAFPPLYKELFSTSGGSGGLTERHKILHRLLQE

Ligands and cofactors

ID	Name	Formula	Copies
Z7G	{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol	C17 H18 Cl2 O3	1

Primary citation

Substituted diaryl ether compounds as retinoic acid-related orphan Receptor-gamma t (ROR gamma t) agonists. Ruan, Z., Park, P.K., Wei, D. et al. Bioorg Med Chem Lett (2021) 35:127778-127778. DOI 10.1016/j.bmcl.2021.127778 · PubMed

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

7NPC 1.47 Å, ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156
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…
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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