MolNFT v1 · #96821 · protein

Crystal structure of a mutant fragment of human HSPB6

4JUT · Heat shock protein beta-6: “Crystal structure of a mutant fragment of human HSPB6”. X-ray diffraction, 8 pockets (best druggability 0.83). MolNFT v1 #96821 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4JUT
Type: protein
Length: 686 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein beta-6
UniProt: O14558
Pockets: 8 · best druggability 0.83

Structure

x-ray diffraction · 8 distinct chains · 6% helix, 58% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein beta-6	protein	84	7% helix, 57% strand	O14558
B	Heat shock protein beta-6	protein	84	7% helix, 58% strand	O14558
C	Heat shock protein beta-6	protein	90	7% helix, 57% strand	O14558
D	Heat shock protein beta-6	protein	84	4% helix, 60% strand	O14558
E	Heat shock protein beta-6	protein	88	7% helix, 55% strand	O14558
F	Heat shock protein beta-6	protein	86	3% helix, 59% strand	O14558
G	Heat shock protein beta-6	protein	83	7% helix, 59% strand	O14558
H	Heat shock protein beta-6	protein	87	3% helix, 56% strand	O14558

Ligands and binding sites

GOL · Glycerol · additive · 6 copies · chains A, B, C, D, E, F, G, H

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	725	0.83	0.87	114	empty
2	512	0.72	0.81	51	GOL
3	396	0.72	0.83	48	GOL
4	468	0.72	0.81	43	GOL
5	141	0.67	0.88	31	empty

Interfaces

22 interfaces between chains.

F–G · 1136 Å² buried · 23 hydrogen bonds · protein-protein
B–C · 1132 Å² buried · 21 hydrogen bonds · protein-protein
A–D · 1072 Å² buried · 18 hydrogen bonds · protein-protein
E–H · 740 Å² buried · 13 hydrogen bonds · protein-protein
E–F · 654 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

4JUT · Crystal structure of a mutant fragment of Human HSPB6 · the same entry in another collection · chain H against H, TM-score 1.00
O14558 · AlphaFold monomer V2.0 prediction for heat shock protein beta-6 (O14558) · a predicted model of the same protein · chain A against A, TM-score 0.90

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 O14558
Elsewhere: RCSB PDB 4JUT · PDBe 4JUT · UniProt O14558

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