MolNFT v1 · #134462 · protein

Crystal structure of the fluoroacetate dehalogenase RPA1163 - ASP110ASN - apo no halide

5T4T: “Crystal structure of the fluoroacetate dehalogenase RPA1163 - ASP110ASN - apo no halide”. X-ray diffraction, 2 pockets (best druggability 0.53). MolNFT v1 #134462 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5T4T
Type: protein
Length: 596 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fluoroacetate dehalogenase
EC: 3.8.1.3
UniProt: Q6NAM1
Pockets: 2 · best druggability 0.53

Structure

x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Fluoroacetate dehalogenase (EC 3.8.1.3)	protein	295	46% helix, 17% strand	Q6NAM1
A	Fluoroacetate dehalogenase (EC 3.8.1.3)	protein	301	46% helix, 16% strand	Q6NAM1

Ligands and binding sites

ACT · Acetate ion · additive · 4 copies · chains B, A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	192	0.53	0.78	33	empty
2	118	0.42	0.76	25	empty

Interfaces

1 interface between chains.

B–A · 1099 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

Q6NAM1 · AlphaFold monomer V2.0 prediction for fluoroacetate dehalogenase (Q6NAM1) · a predicted model of the same protein · chain B 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 Q6NAM1
Elsewhere: RCSB PDB 5T4T · PDBe 5T4T · UniProt Q6NAM1

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