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Molybdenum in PDB 7wy1: Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene

Enzymatic activity of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene

All present enzymatic activity of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene:
1.14.14.1; 1.6.2.4;

Protein crystallography data

The structure of Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene, PDB code: 7wy1 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) 48.80 / 1.60
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.74, 128.95, 149.31, 90, 90, 90
R / Rfree (%) 13.8 / 18.3

Molybdenum Binding Sites:

The binding sites of Molybdenum atom in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene (pdb code 7wy1). 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 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene, PDB code: 7wy1:
Jump to Molybdenum binding site number: 1; 2;

Molybdenum binding site 1 out of 2 in 7wy1

Go back to Molybdenum Binding Sites List in 7wy1
Molybdenum binding site 1 out of 2 in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene


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 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mo501

b:16.8
occ:1.00
MO A:MI9501 0.0 16.8 1.0
O A:MI9501 1.8 18.2 1.0
N14 A:MI9501 2.1 13.6 1.0
N24 A:MI9501 2.1 14.0 1.0
N37 A:MI9501 2.1 15.3 1.0
N31 A:MI9501 2.1 14.3 1.0
SG A:CYS400 2.8 16.9 1.0
C23 A:MI9501 3.0 15.7 1.0
C21 A:MI9501 3.1 16.9 1.0
C28 A:MI9501 3.1 15.1 1.0
C03 A:MI9501 3.1 13.6 1.0
C15 A:MI9501 3.1 13.7 1.0
C30 A:MI9501 3.1 14.4 1.0
C05 A:MI9501 3.1 13.2 1.0
C17 A:MI9501 3.1 14.9 1.0
C22 A:MI9501 3.5 16.5 1.0
C04 A:MI9501 3.5 13.2 1.0
C16 A:MI9501 3.5 14.3 1.0
C29 A:MI9501 3.5 14.3 1.0
CB A:CYS400 3.8 15.5 1.0
C25 A:MI9501 4.3 15.1 1.0
CE2 A:PHE87 4.3 17.7 1.0
C27 A:MI9501 4.3 15.6 1.0
C40 A:MI9501 4.3 15.7 1.0
C20 A:MI9501 4.3 17.2 1.0
C02 A:MI9501 4.3 14.5 1.0
C06 A:MI9501 4.3 12.3 1.0
C08 A:MI9501 4.3 13.8 1.0
C18 A:MI9501 4.4 15.9 1.0
CA A:CYS400 4.5 14.2 1.0
O A:ALA264 4.5 26.6 1.0
CB A:ALA264 4.6 24.2 1.0
CD2 A:PHE87 4.8 16.2 1.0
OG1 A:THR268 4.8 24.4 1.0

Molybdenum binding site 2 out of 2 in 7wy1

Go back to Molybdenum Binding Sites List in 7wy1
Molybdenum binding site 2 out of 2 in the Structure of the Oxomolybdenum Mesoporphyrin IX-Reconstituted CYP102A1 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene


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 Haem Domain with N-Enanthyl-L-Prolyl-L-Phenylalanine in Complex with Styerene within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mo501

b:17.3
occ:1.00
MO B:MI9501 0.0 17.3 1.0
O B:MI9501 1.8 18.7 1.0
N14 B:MI9501 2.0 13.1 1.0
N24 B:MI9501 2.1 15.9 1.0
N37 B:MI9501 2.1 17.1 1.0
N31 B:MI9501 2.1 15.2 1.0
SG B:CYS400 2.8 17.2 1.0
C03 B:MI9501 3.1 14.4 1.0
C05 B:MI9501 3.1 14.1 1.0
C23 B:MI9501 3.1 15.8 1.0
C15 B:MI9501 3.1 15.3 1.0
C21 B:MI9501 3.1 16.9 1.0
C28 B:MI9501 3.1 16.2 1.0
C30 B:MI9501 3.1 15.6 1.0
C17 B:MI9501 3.1 16.8 1.0
C04 B:MI9501 3.5 13.3 1.0
C22 B:MI9501 3.5 16.0 1.0
C29 B:MI9501 3.5 15.8 1.0
C16 B:MI9501 3.5 15.3 1.0
CB B:CYS400 3.8 16.4 1.0
CE2 B:PHE87 4.2 17.6 1.0
C02 B:MI9501 4.3 15.2 1.0
C40 B:MI9501 4.3 15.3 1.0
C25 B:MI9501 4.3 16.5 1.0
C06 B:MI9501 4.3 14.0 1.0
C20 B:MI9501 4.3 17.5 1.0
C27 B:MI9501 4.3 15.5 1.0
C08 B:MI9501 4.3 15.1 1.0
C18 B:MI9501 4.4 17.0 1.0
CA B:CYS400 4.4 14.5 1.0
O B:ALA264 4.7 34.5 1.0
CB B:ALA264 4.7 24.4 1.0
CD2 B:PHE87 4.8 18.2 1.0
OG1 B:THR268 4.8 23.9 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: Sun Oct 6 17:04:06 2024

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