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Structure of mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-1,4,5-trihydroxy-3-((5-METHYLBENZO(B) thiophen-2-YL)METHOXY)CYCLOHEX-2-enecarboxylate

Analyse Structure of mycobacterium tuberculosis type II dehydroquinase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2Y71
Type: protein
Length: 138 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 3-dehydroquinate dehydratase
EC: 4.2.1.10
UniProt: P0A4Z6
Ligands: CB6, NA, SO4
Pockets: 1 · best druggability 0.47

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	3-dehydroquinate dehydratase (EC 4.2.1.10)	protein	138	47% helix, 18% strand	P0A4Z6

Ligands and binding sites

CB6 · (1R,4S,5R)-1,4,5-trihydroxy-3-[(5-methyl-1-benzothiophen-2-yl)methoxy]cyclohex-2-ene-1-carboxylic acid · ligand · chains A
NA · Sodium ion · metal · 2 copies · chains A
SO4 · Sulfate ion · ion · 5 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	84	0.47	0.82	18	CB6

Compared structures

2Y71 · Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with… · the same entry in another collection · chain A against A, TM-score 1.00

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Every structure of UniProt P0A4Z6
Elsewhere: RCSB PDB 2Y71 · PDBe 2Y71 · UniProt P0A4Z6

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