MolNFT v1 · #109020 · protein

Crystal structure of rorc in complex with a phenyl sulfonamide agonist

4WPF · Nuclear receptor ror-gamma: “Crystal structure of rorc in complex with a phenyl sulfonamide agonist”. X-ray diffraction, 1 ligand (3SN), 9 pockets (best druggability 0.83). MolNFT v1 #109020 on GenesisL1: 3D structure, binding sites…

PDB: 4WPF
Type: protein
Length: 514 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Nuclear receptor ror-gamma; Rhkilhrllqegsps
UniProt: P51449
Ligands: 3SN
Pockets: 9 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 71% helix, 4% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	Nuclear receptor ror-gamma	protein	246	72% helix, 4% strand	P51449
B, E	Rhkilhrllqegsps	protein	11	64% helix, 0% strand	—

Ligands and binding sites

3SN · N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide · ligand · 2 copies · chains A, D

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

Pockets

9 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	354	0.83	0.92	35	3SN
2	355	0.83	0.91	36	3SN
3	940	0.80	0.82	79	empty
4	150	0.48	0.78	19	empty
5	78	0.39	0.78	17	empty

Interfaces

4 interfaces between chains.

A–D · 556 Å² buried · 9 hydrogen bonds · protein-protein
D–E · 536 Å² buried · 7 hydrogen bonds · protein-protein
A–B · 529 Å² buried · 9 hydrogen bonds · protein-protein
A–E · 59 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4WPF · Crystal structure of RORc in complex with a phenyl sulfonamide agonist · 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 4WPF · PDBe 4WPF · UniProt P51449

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