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Structural states of rorgt: X-ray elucidation of molecular mechanisms and binding interactions for natural and synthetic compounds

Analyse Structural states of rorgt: X-ray elucidation of molecular mechanisms and… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5NTP
Type: protein
Length: 230 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma
UniProt: P51449
Ligands: 98E
Pockets: 4 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 72% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	230	72% helix, 4% strand	P51449

Ligands and binding sites

98E · (S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide · ligand · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	349	0.82	0.91	40	98E
2	62	0.44	0.82	14	empty
3	86	0.42	0.79	20	empty
4	88	0.33	0.73	15	empty

Compared structures

5NTP · Structural states of RORgt: X-ray elucidation of molecular mechanisms and binding… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P51449
Elsewhere: RCSB PDB 5NTP · PDBe 5NTP · UniProt P51449

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