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Crystal structure of staphylococcus aureus protein sarz in mixed disulfide form

Analyse Crystal structure of staphylococcus aureus protein sarz in mixed disulfide form in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3HSR
Type: protein
Length: 526 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hth-type transcriptional regulator sarz
UniProt: A6QJM6
Ligands: BT6
Pockets: 9 · best druggability 0.79

Structure

x-ray diffraction · 3 distinct chains · 72% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hth-type transcriptional regulator sarz	protein	130	71% helix, 8% strand	A6QJM6
B, C	Hth-type transcriptional regulator sarz	protein	133	71% helix, 7% strand	A6QJM6
D	Hth-type transcriptional regulator sarz	protein	130	74% helix, 7% strand	A6QJM6

Ligands and binding sites

BT6 · benzenethiol · ligand · 3 copies · chains A, B, C, D
GOL · Glycerol · additive · 5 copies · chains A, B, C, D
ACT · Acetate ion · additive · 4 copies · chains A, B, C, 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, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	878	0.79	0.81	72	empty
2	59	0.74	0.98	16	BT6
3	50	0.72	0.99	13	empty
4	59	0.51	0.87	13	GOL
5	184	0.45	0.74	26	empty

Interfaces

6 interfaces between chains.

C–D · 2762 Å² buried · 26 hydrogen bonds · protein-protein
A–B · 2693 Å² buried · 24 hydrogen bonds · protein-protein
B–D · 316 Å² buried · 5 hydrogen bonds · protein-protein
B–C · 310 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 96 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 covalent (covalent ligand).

Compared structures

3HSR · Crystal structure of Staphylococcus aureus protein SarZ in mixed disulfide form · 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 A6QJM6
Elsewhere: RCSB PDB 3HSR · PDBe 3HSR · UniProt A6QJM6

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