Chlorine in PDB 7wy3: Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene

Enzymatic activity of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene

All present enzymatic activity of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene, PDB code: 7wy3 was solved by K.Suzuki, J.K.Stanfield, Y.Shisaka, K.Omura, C.Kasai, H.Sugimoto, O.Shoji, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.58 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.67, 128.38, 148.64, 90, 90, 90
R / Rfree (%) 14.8 / 19.6

Other elements in 7wy3:

The structure of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene also contains other interesting chemical elements:

Molybdenum (Mo) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene (pdb code 7wy3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene, PDB code: 7wy3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7wy3

Go back to Chlorine Binding Sites List in 7wy3
Chlorine binding site 1 out of 2 in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl511

b:37.1
occ:1.00
 OG1 A:THR10 2.8 29.3 1.0
N A:GLY12 3.1 31.1 1.0
CB A:THR10 3.6 31.6 1.0
CA A:GLY12 3.6 32.4 1.0
C A:THR10 3.8 26.9 1.0
O A:THR10 3.9 26.5 1.0
N A:PHE11 4.0 26.3 1.0
C A:PHE11 4.2 30.7 1.0
CA A:THR10 4.3 28.6 1.0
CA A:PHE11 4.5 28.1 1.0
O A:GLY12 4.5 33.0 1.0
C A:GLY12 4.6 31.3 1.0
CG2 A:THR10 4.9 34.8 1.0

Chlorine binding site 2 out of 2 in 7wy3

Go back to Chlorine Binding Sites List in 7wy3
Chlorine binding site 2 out of 2 in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 F87V Mutant Haem Domain with N-(5-Cyclohexyl)Valeroyl-L-Phenylalanine in Complex with Styrene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl511

b:35.1
occ:1.00
 OG1 B:THR10 2.9 31.1 1.0
O B:HOH849 2.9 44.8 1.0
N B:GLY12 3.2 32.3 1.0
CA B:GLY12 3.6 32.7 1.0
O B:HOH660 3.6 42.3 1.0
CB B:THR10 3.7 33.2 1.0
C B:THR10 3.8 27.5 1.0
O B:THR10 3.9 26.8 1.0
N B:PHE11 4.0 25.8 1.0
C B:PHE11 4.3 30.3 1.0
CA B:THR10 4.3 29.1 1.0
CA B:PHE11 4.5 27.9 1.0
O B:GLY12 4.5 27.9 1.0
C B:GLY12 4.6 30.9 1.0
CG2 B:THR10 4.9 36.9 1.0

Reference:

K.Suzuki, J.K.Stanfield, K.Omura, Y.Shisaka, S.Ariyasu, C.Kasai, Y.Aiba, H.Sugimoto, O.Shoji. A Compound I Mimic Reveals the Transient Active Species of A Cytochrome P450 Enzyme: Insight Into the Stereoselectivity of P450-Catalysed Oxidations. Angew.Chem.Int.Ed.Engl. 2022.
ISSN: ESSN 1521-3773
PubMed: 36519803
DOI: 10.1002/ANIE.202215706
Page generated: Tue Jul 30 05:43:37 2024

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