MolNFT v1 · #62558 · protein

Structural and mechanistic analysis of trans-3- chloroacrylic acid dehalogenase activity

3EJ3 · Alpha-subunit of trans-3-chloroacrylic acid dehalogenase: “Structural and mechanistic analysis of trans-3- chloroacrylic acid dehalogenase activity”. X-ray diffraction, 1 ligand (PO4), 8 pockets (best druggability 0.73). MolNFT v1…

PDB: 3EJ3
Type: protein
Length: 729 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alpha-subunit of trans-3-chloroacrylic acid dehalogenase; Beta-subunit of…
UniProt: Q9EV85, Q9EV84
Ligands: PO4
Pockets: 8 · best druggability 0.73

Structure

x-ray diffraction · 7 distinct chains · 42% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E, G, K	Alpha-subunit of trans-3-chloroacrylic acid dehalogenase	protein	62	40% helix, 31% strand	Q9EV85
B	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	61	41% helix, 33% strand	Q9EV84
C, I	Alpha-subunit of trans-3-chloroacrylic acid dehalogenase	protein	64	39% helix, 30% strand	Q9EV85
D	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	57	44% helix, 28% strand	Q9EV84
F, J	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	58	43% helix, 28% strand	Q9EV84
H	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	59	42% helix, 27% strand	Q9EV84
L	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	60	42% helix, 27% strand	Q9EV84

Ligands and binding sites

PO4 · Phosphate ion · ion · 2 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
ACT · Acetate ion · additive · 6 copies · chains A, D, C, F, B, E, G, J, I, L, H, K

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	369	0.73	0.84	59	empty
2	882	0.71	0.76	70	empty
3	71	0.64	0.92	31	empty
4	86	0.57	0.87	31	empty
5	75	0.44	0.81	21	empty

Interfaces

37 interfaces between chains.

H–K · 1133 Å² buried · 15 hydrogen bonds · protein-protein
B–E · 1120 Å² buried · 14 hydrogen bonds · protein-protein
A–D · 1099 Å² buried · 11 hydrogen bonds · protein-protein
G–J · 1090 Å² buried · 11 hydrogen bonds · protein-protein
C–F · 1029 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

3EJ3 · Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity · 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 Q9EV85
Every structure of UniProt Q9EV84
Elsewhere: RCSB PDB 3EJ3 · PDBe 3EJ3 · UniProt Q9EV85 · UniProt Q9EV84

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