MolNFT v1 · #88204 · protein

Mutagenesis of a rhodobacteraceae L-haloacid dehalogenase

4CNQ: “Mutagenesis of a rhodobacteraceae L-haloacid dehalogenase”. X-ray diffraction, 3 pockets (best druggability 0.56). MolNFT v1 #88204 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4CNQ
Type: protein
Length: 452 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: L-haloacid dehalogenase
EC: 3.8.1.2
UniProt: R4GRT2
Pockets: 3 · best druggability 0.56

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	L-haloacid dehalogenase (EC 3.8.1.2)	protein	226	50% helix, 14% strand	R4GRT2

Ligands and binding sites

PEG · Di(hydroxyethyl)ether · additive · chains 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, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	195	0.56	0.80	31	PEG
2	174	0.55	0.80	30	empty
3	64	0.44	0.82	22	empty

Interfaces

1 interface between chains.

A–B · 1949 Å² buried · 25 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (nonstandard).

Compared structures

4CNQ · Mutagenesis of a Rhodobacteraceae L-haloacid dehalogenase · 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 R4GRT2
Elsewhere: RCSB PDB 4CNQ · PDBe 4CNQ · UniProt R4GRT2

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