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Four-alpha-helix bundle with designed anesthetic binding pockets II: halothane effects on structure and dynamics

Analyse Four-alpha-helix bundle with designed anesthetic binding pockets II: halothane… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2JST
Type: protein
Length: 124 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Four-alpha-helix bundle
Ligands: HLT
Pockets: 2 · best druggability 0.63

Structure

solution nmr · 1 distinct chain · 74% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Four-alpha-helix bundle	protein	62	74% helix, 0% strand	—

Ligands and binding sites

HLT · 2-bromo-2-chloro-1,1,1-trifluoroethane · ligand · chains A, B

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

Pockets

2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	71	0.63	0.91	18	empty
2	75	0.60	0.89	19	empty

Interfaces

1 interface between chains.

A–B · 1159 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

2JST · Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets II: Halothane Effects on… · 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
Elsewhere: RCSB PDB 2JST · PDBe 2JST

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