MolNFT v1 · #112807 · protein

2.60 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) H448F/Y450L double mutant from staphylococcus aureus in complex with NAD+ and bme-free CYS289

4ZWL · Betaine-aldehyde dehydrogenase: “2.60 ångström resolution crystal structure of betaine aldehyde dehydrogenase (betb) H448F/Y450L double mutant…”. X-ray diffraction, 2 ligands (NAD, SO4), 20 pockets (best druggability 0.89). MolNFT…

PDB: 4ZWL
Type: protein
Length: 3,979 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Betaine-aldehyde dehydrogenase
EC: 1.2.1.8
UniProt: Q5HCU0
Ligands: NAD, SO4
Pockets: 20 · best druggability 0.89

Structure

x-ray diffraction · 3 distinct chains · 40% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Betaine-aldehyde dehydrogenase (EC 1.2.1.8)	protein	499	40% helix, 20% strand	Q5HCU0
D	Betaine-aldehyde dehydrogenase (EC 1.2.1.8)	protein	498	41% helix, 20% strand	Q5HCU0
E, F, G, H	Betaine-aldehyde dehydrogenase (EC 1.2.1.8)	protein	496	40% helix, 20% strand	Q5HCU0

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
SO4 · Sulfate ion · ion · 15 copies · chains A, B, C, D, E, F, G

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1140	0.89	0.90	150	empty
2	1166	0.89	0.90	160	empty
3	1061	0.89	0.90	131	empty
4	547	0.86	0.91	75	empty
5	256	0.78	0.91	47	empty

Interfaces

15 interfaces between chains.

F–G · 3955 Å² buried · 58 hydrogen bonds · protein-protein
B–C · 3949 Å² buried · 56 hydrogen bonds · protein-protein
A–D · 3922 Å² buried · 55 hydrogen bonds · protein-protein
E–H · 3892 Å² buried · 60 hydrogen bonds · protein-protein
F–H · 833 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

4ZWL · 2.60 Angstrom resolution crystal structure of betaine aldehyde dehydrogenase (betB)… · 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 Q5HCU0
Elsewhere: RCSB PDB 4ZWL · PDBe 4ZWL · UniProt Q5HCU0

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