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Crystal structure of S114A mutant of hsad from mycobacterium tuberculosis

Analyse Crystal structure of S114A mutant of hsad from mycobacterium tuberculosis in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2WUD
Type: protein
Length: 564 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd
EC: 3.7.1.8
UniProt: P96851
Ligands: SCN
Pockets: 3 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase bphd (EC 3.7.1.8)	protein	282	44% helix, 18% strand	P96851

Ligands and binding sites

SCN · Thiocyanate ion · ion · 2 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	574	0.76	0.83	73	empty
2	548	0.73	0.81	54	empty
3	522	0.72	0.81	80	SCN

Interfaces

1 interface between chains.

A–B · 379 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2WUD · Crystal structure of S114A mutant of HsaD from Mycobacterium tuberculosis · 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 P96851
Elsewhere: RCSB PDB 2WUD · PDBe 2WUD · UniProt P96851

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