6IVX: Nuclear receptor ROR-gamma
Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Determined by X-ray diffraction at 2.35 Å resolution. Released 6 Mar 2019.
- Method
- X-ray diffraction
- Resolution
- 2.35 Å
- Organism
- Homo sapiens
- Chains
- 8
- Atoms
- 7,930
- Mol. weight
- 131.55 kDa
- Ligands
- AYO
- Released
- 6 Mar 2019
Explore 6IVX in 3D
Show helices and sheets
RCSB PDB
PDBe
Secondary structure: helices and β-sheets
6IVX contains 64 α-helices and 16 β-strands across 8 chains. 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: 15 helices, 4 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 267-284 | 18 | |
| α-helix | 289-294 | 6 | |
| α-helix | 295-297 | 3 | |
| β-strand | 299 | 1 | 1 |
| α-helix | 302-309 | 8 | |
| α-helix | 313-336 | 24 | |
| α-helix | 346-365 | 20 | |
| α-helix | 366-368 | 3 | |
| 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 | 394-409 | 16 | |
| α-helix | 414-425 | 12 | |
| α-helix | 436-457 | 22 | |
| α-helix | 462-465 | 4 | |
| α-helix | 466-468 | 3 | |
| α-helix | 470-485 | 16 | |
| α-helix | 487-489 | 3 | |
Chains B, F and H: 1 helix, 0 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 2348-2358 | 11 | |
Chain C: 15 helices, 4 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 267-282 | 16 | |
| α-helix | 289-294 | 6 | |
| α-helix | 295-297 | 3 | |
| β-strand | 299 | 1 | 2 |
| α-helix | 302-310 | 9 | |
| α-helix | 313-336 | 24 | |
| α-helix | 346-365 | 20 | |
| α-helix | 366-368 | 3 | |
| β-strand | 369-370 | 2 | 2 |
| β-strand | 375-378 | 4 | 2 |
| β-strand | 381-383 | 3 | 2 |
| α-helix | 385-391 | 7 | |
| α-helix | 394-409 | 16 | |
| α-helix | 414-425 | 12 | |
| α-helix | 436-457 | 22 | |
| α-helix | 462-465 | 4 | |
| α-helix | 466-468 | 3 | |
| α-helix | 470-485 | 16 | |
| α-helix | 487-489 | 3 | |
Chain D: 1 helix, 0 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 2352-2358 | 7 | |
Chains E and G: 15 helices, 4 β-strands
| Element | Residues | Length | Sheet |
|---|
| α-helix | 267-282 | 16 | |
| α-helix | 289-294 | 6 | |
| α-helix | 295-297 | 3 | |
| β-strand | 299 | 1 | 3 |
| α-helix | 302-310 | 9 | |
| α-helix | 313-336 | 24 | |
| α-helix | 346-365 | 20 | |
| α-helix | 366-368 | 3 | |
| β-strand | 369-370 | 2 | 3 |
| β-strand | 375-378 | 4 | 3 |
| β-strand | 381-383 | 3 | 3 |
| α-helix | 385-391 | 7 | |
| α-helix | 394-408 | 15 | |
| α-helix | 414-425 | 12 | |
| α-helix | 436-457 | 22 | |
| α-helix | 462-465 | 4 | |
| α-helix | 466-468 | 3 | |
| α-helix | 470-485 | 16 | |
| α-helix | 487-489 | 3 | |
Molecules and chains
| Molecule | Chains | Type | Length | Organism | UniProt |
|---|
| Nuclear receptor ROR-gamma | A, C, E, G | protein | 258 | Homo sapiens | P51449 (AlphaFold model) |
| Nuclear receptor corepressor 2 | B, D, F, H | protein | 22 | Homo sapiens | Q9Y618 (AlphaFold model) |
Sequence of entity 1 (A, C, E, G), FASTA
>6IVX_1 Nuclear receptor ROR-gamma (chains A, C, E, G)
EAPYASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERC
AHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEG
KYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVE
QLQYNLELAFHHHLCKTHRQSILAKLPPAGKLASLCSQHVERLQIFQHLHPIVVQAAFPP
LYKELFSTETESPVGLSK
Sequence of entity 2 (B, D, F, H), FASTA
>6IVX_2 Nuclear receptor corepressor 2 (chains B, D, F, H)
TNMGLEAIIRKALMGKYDQWEE
Ligands and cofactors
| ID | Name | Formula | Copies |
|---|
| AYO | (4S)-4-[4'-cyclopropyl-5-(2,2-dimethylpropyl)[3,5'-bi-1,2-oxazol]-3'-yl]-6-[(2,… | C26 H29 Cl2 N3 O5 | 4 |
Primary citation
Discovery of Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold. Kotoku, M., Maeba, T., Fujioka, S. et al. J Med Chem (2019) 62:2837-2842. DOI 10.1021/acs.jmedchem.8b01567 · 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…
- 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…
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