MolNFT v1 · #114944 · protein

Identification of a novel allosteric binding site for rorgt inhibitors

5C4U · Nuclear receptor ror-gamma: “Identification of a novel allosteric binding site for rorgt inhibitors”. X-ray diffraction, 1 ligand (4Y7), 5 pockets (best druggability 0.82). MolNFT v1 #114944 on GenesisL1: 3D structure, binding sites…

PDB: 5C4U
Type: protein
Length: 241 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma
UniProt: P51449
Ligands: 4Y7
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 71% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	241	71% helix, 4% strand	P51449

Ligands and binding sites

4Y7 · 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid · ligand · chains A
GOL · Glycerol · additive · 3 copies · chains A

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	405	0.82	0.90	36	GOL
2	192	0.79	0.93	25	4Y7
3	140	0.51	0.79	20	empty
4	69	0.40	0.79	12	empty
5	54	0.26	0.73	13	empty

Compared structures

5C4U · Identification of a Novel Allosteric Binding Site for RORgt Inhibitors · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P51449
Elsewhere: RCSB PDB 5C4U · PDBe 5C4U · UniProt P51449

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