MolNFT v1 · #36132 · protein

Crystal structure of the (S)-specific 1-phenylethanol dehydrogenase of the denitrifying bacterium strain EBN1

2EW8 · (S)-1-phenylethanol dehydrogenase: “Crystal structure of the (S)-specific 1-phenylethanol dehydrogenase of the denitrifying bacterium strain EBN1”. X-ray diffraction, 1 ligand (SO4), 10 pockets (best druggability 0.61). MolNFT v1…

PDB: 2EW8
Type: protein
Length: 914 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: (S)-1-phenylethanol dehydrogenase
Ligands: SO4
Pockets: 10 · best druggability 0.61

Structure

x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	(S)-1-phenylethanol dehydrogenase	protein	229	48% helix, 17% strand	—
B, C	(S)-1-phenylethanol dehydrogenase	protein	228	48% helix, 17% strand	—

Ligands and binding sites

SO4 · Sulfate ion · ion · 2 copies · chains A, B, C, D

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

Pockets

10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	276	0.61	0.79	32	empty
2	241	0.60	0.80	34	empty
3	260	0.59	0.79	33	empty
4	225	0.58	0.79	33	empty
5	249	0.58	0.78	34	empty

Interfaces

6 interfaces between chains.

B–C · 1789 Å² buried · 24 hydrogen bonds · protein-protein
A–D · 1751 Å² buried · 24 hydrogen bonds · protein-protein
C–D · 1595 Å² buried · 21 hydrogen bonds · protein-protein
A–B · 1580 Å² buried · 20 hydrogen bonds · protein-protein
A–C · 388 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

2EW8 · Crystal Structure of the (S)-Specific 1-Phenylethanol Dehydrogenase of the Denitrifying… · 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
Elsewhere: RCSB PDB 2EW8 · PDBe 2EW8

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