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Crystal structure of mycobacterium tuberculosis aldehyde dehydrogenase complexed with NAD+

Analyse Crystal structure of mycobacterium tuberculosis aldehyde dehydrogenase… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3B4W
Type: protein
Length: 483 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aldehyde dehydrogenase
EC: 1.2.1.-
UniProt: P96405
Ligands: NAD, SO4
Pockets: 1 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aldehyde dehydrogenase (EC 1.2.1.-)	protein	483	41% helix, 21% strand	P96405

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
SO4 · Sulfate ion · ion · 2 copies · chains A
GOL · Glycerol · additive · 4 copies · chains A
EOH · Ethanol · additive · 3 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	697	0.76	0.81	72	NAD, GOL

Compared structures

3B4W · Crystal structure of Mycobacterium tuberculosis aldehyde dehydrogenase complexed with NAD+ · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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Every structure of UniProt P96405
Elsewhere: RCSB PDB 3B4W · PDBe 3B4W · UniProt P96405

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