MolNFT v1 · #100897 · protein

Crystal structure of the ligand binding domain of rorc with T0901317

4NB6 · Nuclear receptor ror-gamma: “Crystal structure of the ligand binding domain of rorc with T0901317”. X-ray diffraction, 1 ligand (444), 7 pockets (best druggability 0.83). MolNFT v1 #100897 on GenesisL1: 3D structure, binding sites…

PDB: 4NB6
Type: protein
Length: 443 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma
UniProt: P51449
Ligands: 444
Pockets: 7 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 70% helix, 5% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Nuclear receptor ror-gamma	protein	221	70% helix, 5% strand	P51449
B	Nuclear receptor ror-gamma	protein	222	69% helix, 5% strand	P51449

Ligands and binding sites

444 · N-(2,2,2-trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl) ethyl]phenyl}benzenesulfonamide · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	427	0.83	0.90	38	444
2	426	0.82	0.89	37	444
3	1072	0.75	0.77	60	empty
4	153	0.57	0.82	20	empty
5	163	0.56	0.81	20	empty

Interfaces

1 interface between chains.

A–B · 283 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

4NB6 · Crystal structure of the ligand binding domain of RORC with T0901317 · 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 4NB6 · PDBe 4NB6 · UniProt P51449

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