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Molybdenum 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:

Chlorine (Cl) 2 atoms

Molybdenum Binding Sites:

The binding sites of Molybdenum 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 Molybdenum atom.
In total 2 binding sites of Molybdenum 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 Molybdenum binding site number: 1; 2;

Molybdenum binding site 1 out of 2 in 7wy3

Go back to Molybdenum Binding Sites List in 7wy3
Molybdenum 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 Molybdenum with other atoms in the Mo 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:Mo501

b:20.6
occ:1.00
 MO A:MI9501 0.0 20.6 1.0
O A:MI9501 1.7 20.2 1.0
N14 A:MI9501 2.1 17.9 1.0
N31 A:MI9501 2.1 21.2 1.0
N37 A:MI9501 2.1 18.0 1.0
N24 A:MI9501 2.1 20.9 1.0
SG A:CYS400 2.8 21.3 1.0
C21 A:MI9501 3.1 21.2 1.0
C15 A:MI9501 3.1 19.4 1.0
C05 A:MI9501 3.1 20.3 1.0
C03 A:MI9501 3.1 18.9 1.0
C23 A:MI9501 3.1 19.6 1.0
C17 A:MI9501 3.1 19.3 1.0
C30 A:MI9501 3.1 21.5 1.0
C28 A:MI9501 3.1 20.7 1.0
C22 A:MI9501 3.5 20.6 1.0
C16 A:MI9501 3.5 21.6 1.0
C04 A:MI9501 3.5 20.1 1.0
C29 A:MI9501 3.5 19.8 1.0
CB A:CYS400 3.8 19.5 1.0
C20 A:MI9501 4.3 20.9 1.0
C40 A:MI9501 4.3 20.4 1.0
C25 A:MI9501 4.3 21.9 1.0
C18 A:MI9501 4.3 19.9 1.0
C02 A:MI9501 4.3 20.5 1.0
C06 A:MI9501 4.3 18.1 1.0
C27 A:MI9501 4.3 19.7 1.0
C08 A:MI9501 4.4 20.6 1.0
CA A:CYS400 4.5 20.3 1.0
CAB A:SYN503 4.6 45.9 1.0
CG2 A:THR268 4.7 32.6 1.0
CB A:ALA264 4.7 25.4 1.0
CAG A:SYN503 5.0 36.5 1.0

Molybdenum binding site 2 out of 2 in 7wy3

Go back to Molybdenum Binding Sites List in 7wy3
Molybdenum 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 Molybdenum with other atoms in the Mo 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:Mo501

b:21.1
occ:1.00
 MO B:MI9501 0.0 21.1 1.0
O B:MI9501 1.8 20.2 1.0
N14 B:MI9501 2.1 19.1 1.0
N37 B:MI9501 2.1 18.8 1.0
N31 B:MI9501 2.1 20.6 1.0
N24 B:MI9501 2.1 20.2 1.0
SG B:CYS400 2.8 21.3 1.0
C21 B:MI9501 3.1 20.9 1.0
C23 B:MI9501 3.1 20.4 1.0
C05 B:MI9501 3.1 21.4 1.0
C03 B:MI9501 3.1 19.5 1.0
C28 B:MI9501 3.1 22.4 1.0
C17 B:MI9501 3.1 22.4 1.0
C30 B:MI9501 3.1 21.0 1.0
C15 B:MI9501 3.1 20.5 1.0
C22 B:MI9501 3.5 22.8 1.0
C29 B:MI9501 3.5 20.5 1.0
C04 B:MI9501 3.5 20.4 1.0
C16 B:MI9501 3.5 20.7 1.0
CB B:CYS400 3.8 20.1 1.0
C20 B:MI9501 4.3 20.2 1.0
C25 B:MI9501 4.3 21.9 1.0
C40 B:MI9501 4.3 21.0 1.0
C02 B:MI9501 4.3 19.9 1.0
C06 B:MI9501 4.3 18.5 1.0
C18 B:MI9501 4.3 22.7 1.0
C27 B:MI9501 4.3 19.8 1.0
C08 B:MI9501 4.4 19.7 1.0
CA B:CYS400 4.4 20.8 1.0
CAB B:SYN503 4.6 48.9 1.0
CG2 B:THR268 4.6 30.4 1.0
CB B:ALA264 4.7 27.3 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: Sun Oct 6 17:04:35 2024

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