MolNFT v1 · #62561 · protein

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

3EJ7 · Alpha-subunit of trans-3-chloroacrylic acid dehalogenase: “Structural and mechanistic analysis of trans-3-chloroacrylic acid dehalogenase activity”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.73). MolNFT v1…

PDB: 3EJ7
Type: protein
Length: 685 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: SO4
Pockets: 7 · best druggability 0.73

Structure

x-ray diffraction · 9 distinct chains · 44% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Alpha-subunit of trans-3-chloroacrylic acid dehalogenase	protein	53	47% helix, 30% strand	Q9EV85
B, D	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	57	42% helix, 28% strand	Q9EV84
C, I, K	Alpha-subunit of trans-3-chloroacrylic acid dehalogenase	protein	59	42% helix, 32% strand	Q9EV85
E	Alpha-subunit of trans-3-chloroacrylic acid dehalogenase	protein	58	43% helix, 33% strand	Q9EV85
F	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	59	42% helix, 27% strand	Q9EV84
G	Alpha-subunit of trans-3-chloroacrylic acid dehalogenase	protein	56	45% helix, 29% strand	Q9EV85
H	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	54	46% helix, 28% strand	Q9EV84
J	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	56	45% helix, 29% strand	Q9EV84
L	Beta-subunit of trans-3-chloroacrylic acid dehalogenase	protein	58	43% helix, 28% strand	Q9EV84

Ligands and binding sites

SO4 · Sulfate ion · ion · chains A

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

Pockets

7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1062	0.73	0.77	93	empty
2	146	0.58	0.83	31	empty
3	133	0.55	0.82	30	empty
4	64	0.41	0.81	16	empty
5	69	0.39	0.79	14	empty

Interfaces

31 interfaces between chains.

I–L · 1087 Å² buried · 9 hydrogen bonds · protein-protein
C–F · 1077 Å² buried · 11 hydrogen bonds · protein-protein
B–E · 1050 Å² buried · 12 hydrogen bonds · protein-protein
G–J · 1046 Å² buried · 9 hydrogen bonds · protein-protein
A–D · 1025 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

3EJ7 · 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 3EJ7 · PDBe 3EJ7 · UniProt Q9EV85 · UniProt Q9EV84

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