Chlorine in PDB 7pn5: Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane

Enzymatic activity of Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane

All present enzymatic activity of Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane:
1.11.2.1;

Protein crystallography data

The structure of Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane, PDB code: 7pn5 was solved by A.Fernandez-Garcia, J.Sanz-Aparicio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	44.97 / 1.82
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	51.106, 57.961, 60.801, 90, 109.17, 90
*R / R_free (%)*	22 / 26.9

Other elements in 7pn5:

The structure of Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Iron	(Fe)	1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane (pdb code 7pn5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane, PDB code: 7pn5:

Chlorine binding site 1 out of 1 in 7pn5

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Chlorine Binding Sites List in 7pn5

Chlorine binding site 1 out of 1 in the Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Evolved Unspecific Peroxygenase with A77L Mutation in Complex with Hexane within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl404 b:36.3 occ:1.00	N	A:ASN71	2.8	18.8	1.0
	O	A:HOH656	2.8	25.4	1.0
	CA	A:ASP70	3.4	19.8	1.0
	CB	A:ASN71	3.5	19.3	1.0
	CB	A:PRO238	3.5	22.6	1.0
	C	A:ASP70	3.6	19.6	1.0
	CB	A:ASP70	3.7	20.7	1.0
	CA	A:ASN71	3.7	19.4	1.0
	CB	A:PRO8	3.8	22.1	1.0
	O	A:HOH736	3.9	39.4	1.0
	O	A:HOH588	3.9	28.5	1.0
	CG	A:PRO238	4.0	22.2	1.0
	O	A:HOH615	4.1	21.2	1.0
	O	A:HOH628	4.3	22.8	1.0
	CA	A:PRO8	4.5	21.1	1.0
	O	A:PHE69	4.7	19.8	1.0
	OE1	A:GLN64	4.7	20.9	1.0
	N	A:ASP70	4.8	19.1	1.0
	O	A:ASP70	4.8	18.6	1.0
	CG	A:PRO8	4.9	22.1	1.0
	CG	A:ASN71	4.9	19.1	1.0
	CG	A:ASP70	4.9	21.9	1.0
	CA	A:PRO238	4.9	21.6	1.0
	C	A:ASN71	4.9	19.6	1.0

Reference:

P.G.De Santos, A.Gonzalez-Benjumea, A.Fernandez-Garcia, C.Aranda, Y.Wu, A.But, P.Molina-Espeja, D.M.Mate, D.Gonzalez-Perez, W.Zhang, J.Kiebist, K.Scheibner, M.Hofrichter, K.Swiderek, V.Moliner, J.Sanz-Aparicio, F.Hollmann, A.Gutierrez, M.Alcalde. Engineering A Highly Regioselective Fungal Peroxygenase For the Synthesis of Hydroxy Fatty Acids Angew.Chem.Int.Ed.Engl. 2022.
ISSN: ESSN 1521-3773
DOI: 10.1002/ANIE.202217372

Page generated: Sun Jul 13 05:42:29 2025

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