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Crystal structure of (3R)-hydroxyacyl-acp dehydratase hadab hetero- dimer from mycobacterium tuberculosis complexed with butein

Analyse Crystal structure of (3R)-hydroxyacyl-acp dehydratase hadab hetero- dimer from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4RLW
Type: protein
Length: 300 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: (3R)-hydroxyacyl-acp dehydratase subunit hada; (3R)-hydroxyacyl-acp dehydratase subunit…
EC: 4.2.1.59
UniProt: I6Y8B9, I6WYY7
Ligands: BUN
Pockets: 1 · best druggability 0.78

Structure

x-ray diffraction · 2 distinct chains · 27% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	(3R)-hydroxyacyl-acp dehydratase subunit hada (EC 4.2.1.59)	protein	153	25% helix, 40% strand	I6Y8B9
B	(3R)-hydroxyacyl-acp dehydratase subunit hadb (EC 4.2.1.59)	protein	147	29% helix, 34% strand	I6WYY7

Ligands and binding sites

BUN · (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one · ligand · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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	416	0.78	0.86	58	BUN

Interfaces

1 interface between chains.

A–B · 1501 Å² buried · 23 hydrogen bonds · protein-protein

Compared structures

4RLW · Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from… · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

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Every structure of UniProt I6Y8B9
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Elsewhere: RCSB PDB 4RLW · PDBe 4RLW · UniProt I6Y8B9 · UniProt I6WYY7

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