MolNFT v2 · #229217 · protein

Three-dimensional structure of homo-dimer of cystathione beta lyase/PLP/+L-alliin complex from Bacillus cereus(BcPatB)

9KAU · cysteine-S-conjugate beta-lyase: “Three-dimensional structure of homo-dimer of cystathione beta lyase/PLP/+L-alliin complex from Bacillus…”. X-ray diffraction at 1.88, 1 ligand (OO0), 6 pockets (best druggability 0.81). MolNFT v2…

PDB: 9KAU
Type: protein
Length: 750 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.88
Source: Bacillus cereus ATCC 14579
Molecule: cysteine-S-conjugate beta-lyase
EC: 4.4.1.13
UniProt: A0A9X6FDP0
Ligands: OO0
Pockets: 6 · best druggability 0.81

Structure

x-ray diffraction · resolution 1.88 · 2 distinct chains · 41% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	cysteine-S-conjugate beta-lyase (EC 4.4.1.13)	protein	376	41% helix, 16% strand	A0A9X6FDP0
B	cysteine-S-conjugate beta-lyase (EC 4.4.1.13)	protein	374	41% helix, 16% strand	A0A9X6FDP0

Ligands and binding sites

OO0 · Alliin · ligand · chains A, B

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

Pockets

6 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	890	0.81	0.83	98	OO0
2	114	0.44	0.78	18	empty
3	74	0.36	0.76	11	empty
4	68	0.34	0.76	13	empty
5	76	0.31	0.75	14	empty

Interfaces

1 interface between chains.

A–B · 2535 Å² buried · 29 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (cofactor).

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 A0A9X6FDP0
Elsewhere: RCSB PDB 9KAU · PDBe 9KAU · UniProt A0A9X6FDP0

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