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Crystal structure of the F36A mutant of the fluoroacetyl-CoA-specific thioesterase flk

Analyse Crystal structure of the F36A mutant of the fluoroacetyl-CoA-specific… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3P3F
Type: protein
Length: 789 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fluoroacetyl coenzyme a thioesterase
UniProt: Q1EMV2
Pockets: 7 · best druggability 0.83

Structure

x-ray diffraction · 5 distinct chains · 28% helix, 40% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Fluoroacetyl coenzyme a thioesterase	protein	135	25% helix, 40% strand	Q1EMV2
B, F	Fluoroacetyl coenzyme a thioesterase	protein	133	30% helix, 41% strand	Q1EMV2
C	Fluoroacetyl coenzyme a thioesterase	protein	131	27% helix, 40% strand	Q1EMV2
D	Fluoroacetyl coenzyme a thioesterase	protein	130	26% helix, 42% strand	Q1EMV2
E	Fluoroacetyl coenzyme a thioesterase	protein	127	30% helix, 39% strand	Q1EMV2

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	955	0.83	0.85	108	empty
2	1146	0.77	0.79	141	empty
3	315	0.70	0.83	51	empty
4	221	0.69	0.86	38	empty
5	254	0.64	0.82	43	empty

Interfaces

10 interfaces between chains.

E–F · 2000 Å² buried · 29 hydrogen bonds · protein-protein
A–B · 1974 Å² buried · 31 hydrogen bonds · protein-protein
C–D · 1886 Å² buried · 27 hydrogen bonds · protein-protein
A–D · 382 Å² buried · 0 hydrogen bonds · protein-protein
A–C · 366 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

3P3F · Crystal structure of the F36A mutant of the fluoroacetyl-CoA-specific thioesterase FlK · the same entry in another collection · chain F against F, TM-score 1.00
Q1EMV2 · AlphaFold monomer V2.0 prediction for fluoroacetyl-CoA thioesterase (Q1EMV2) · a predicted model of the same protein · chain C against A, TM-score 0.99

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 Q1EMV2
Elsewhere: RCSB PDB 3P3F · PDBe 3P3F · UniProt Q1EMV2

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