MolNFT v1 · #170544 · protein

Crystal structure of a selenium-derivatized complex of the bacterial cellulose secretion regulators bcsr and bcsq, crystallized in the presence of ADP

6YAY · Bacterial cellulose secretion regulator bcsq: “Crystal structure of a selenium-derivatized complex of the bacterial cellulose secretion regulators bcsr and…”. X-ray diffraction, 2 ligands (ATP, MG), 3 pockets (best druggability…

PDB: 6YAY
Type: protein
Length: 550 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bacterial cellulose secretion regulator bcsq; Bacterial cellulose secretion regulator bcsr
UniProt: A0A0B1KWQ0, J7QAC9
Ligands: ATP, MG
Pockets: 3 · best druggability 0.89

Structure

x-ray diffraction · 4 distinct chains · 43% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Bacterial cellulose secretion regulator bcsq	protein	241	45% helix, 17% strand	A0A0B1KWQ0
B	Bacterial cellulose secretion regulator bcsq	protein	239	42% helix, 21% strand	A0A0B1KWQ0
C	Bacterial cellulose secretion regulator bcsr	protein	39	41% helix, 13% strand	J7QAC9
D	Bacterial cellulose secretion regulator bcsr	protein	31	48% helix, 10% strand	J7QAC9

Ligands and binding sites

ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1188	0.89	0.91	118	MG, ATP
2	71	0.37	0.77	14	empty
3	65	0.35	0.77	15	empty

Interfaces

5 interfaces between chains.

A–B · 1611 Å² buried · 20 hydrogen bonds · protein-protein
B–C · 1345 Å² buried · 16 hydrogen bonds · protein-protein
A–D · 1050 Å² buried · 11 hydrogen bonds · protein-protein
B–D · 466 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 460 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 modified (engineered).

Compared structures

6YAY · Crystal structure of a Selenium-derivatized complex of the bacterial cellulose secretion… · 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 A0A0B1KWQ0
Every structure of UniProt J7QAC9
Elsewhere: RCSB PDB 6YAY · PDBe 6YAY · UniProt A0A0B1KWQ0 · UniProt J7QAC9

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