MolNFT v1 · #92075 · protein

Structure of rhodococcus rhodochrous haloalkane dehalogenase mutant DHAA31 in complex with 1, 2, 3 - trichloropropane

4FWB: “Structure of rhodococcus rhodochrous haloalkane dehalogenase mutant DHAA31 in complex with 1, 2, 3…”. X-ray diffraction, 2 ligands (3KP, CL), 1 pocket (best druggability 0.74). MolNFT v1 #92075 on GenesisL1: 3D structure, binding…

PDB: 4FWB
Type: protein
Length: 292 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Haloalkane dehalogenase
EC: 3.8.1.5
UniProt: P0A3G2
Ligands: 3KP, CL
Pockets: 1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 47% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Haloalkane dehalogenase (EC 3.8.1.5)	protein	292	47% helix, 19% strand	P0A3G2

Ligands and binding sites

3KP · 1,2,3-trichloropropane · ligand · chains A
CL · Chloride ion · ion · 4 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	54	0.74	0.99	16	3KP, CL

Compared structures

4FWB · Structure of Rhodococcus rhodochrous haloalkane dehalogenase mutant DhaA31 in complex… · the same entry in another collection · chain A against A, TM-score 1.00
P0A3G2 · AlphaFold monomer V2.0 prediction for haloalkane dehalogenase (P0A3G2) · a predicted model of the same protein · chain A 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 P0A3G2
Elsewhere: RCSB PDB 4FWB · PDBe 4FWB · UniProt P0A3G2

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