6W9I: PDB entry 6W9I

Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma T agonists. Determined by X-ray diffraction at 1.61 Å resolution. Released 29 Apr 2020.

Method: X-ray diffraction
Resolution: 1.61 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,301
Mol. weight: 33.3 kDa
Ligands: Z7D
Released: 29 Apr 2020

Explore 6W9I in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6W9I 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	289-293	5
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, Steroid receptor coactivator 1 fusion	A	protein	285	Homo sapiens	P51449 (AlphaFold model), Q15788 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6W9I_1 Nuclear receptor ROR-gamma, Steroid receptor coactivator 1 fusion (chains A)
MGSSHHHHHHSSGLVPRGSHMASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSRE
EVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLV
RMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTAL
VLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERL
QIFQHLHPIVVQAAFPPLYKELFSTSGGSGGLTERHKILHRLLQE

Ligands and cofactors

ID	Name	Formula	Copies
Z7D	1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene	C24 H23 F O3 S	1

Primary citation

Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (ROR gamma t) agonists. Harikrishnan, L.S., Gill, P., Kamau, M.G. et al. Bioorg Med Chem Lett (2020) 30:127204-127204. DOI 10.1016/j.bmcl.2020.127204 · 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
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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