Fluorine in PDB 9c7j: Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate

Enzymatic activity of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate

All present enzymatic activity of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate:
4.2.1.138; 4.2.3.89;

Protein crystallography data

The structure of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate, PDB code: 9c7j was solved by R.Prem Kumar, B.Y.Black, D.D.Oprian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.99 / 2.65
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 68.648, 89.606, 114.814, 90, 90.71, 90
R / Rfree (%) 20.4 / 24.9

Other elements in 9c7j:

The structure of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate (pdb code 9c7j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate, PDB code: 9c7j:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 9c7j

Go back to Fluorine Binding Sites List in 9c7j
Fluorine binding site 1 out of 4 in the Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:57.0
occ:1.00
 F A:FPF401 0.0 57.0 1.0
C2 A:FPF401 1.4 52.1 1.0
C3 A:FPF401 2.3 42.2 1.0
C1 A:FPF401 2.5 56.5 1.0
C5 A:FPF401 2.8 39.5 1.0
CB A:ASP83 3.1 43.2 1.0
C6 A:FPF401 3.2 41.4 1.0
O1 A:FPF401 3.3 69.8 1.0
OD2 A:ASP83 3.3 50.1 1.0
CG A:ASP83 3.5 43.6 1.0
OH A:TYR152 3.6 37.7 1.0
O A:ALA79 3.7 31.9 1.0
C4 A:FPF401 3.7 48.8 1.0
CD1 A:PHE80 4.1 36.7 1.0
C A:ALA79 4.2 32.4 1.0
CE1 A:PHE80 4.4 31.1 1.0
CA A:PHE80 4.4 29.2 1.0
CA A:ASP83 4.5 45.4 1.0
OD1 A:ASP83 4.6 51.8 1.0
N A:PHE80 4.6 31.2 1.0
C7 A:FPF401 4.6 44.7 1.0
NE1 A:TRP148 4.6 31.6 1.0
CZ2 A:TRP148 4.7 28.4 1.0
N A:ASP83 4.7 39.9 1.0
MG A:MG403 4.8 53.8 1.0
CB A:ALA79 4.8 23.4 1.0
P1 A:FPF401 4.9 82.1 1.0

Fluorine binding site 2 out of 4 in 9c7j

Go back to Fluorine Binding Sites List in 9c7j
Fluorine binding site 2 out of 4 in the Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:61.0
occ:0.77
 F B:FPF401 0.0 61.0 0.8
C2 B:FPF401 1.4 60.6 0.8
C3 B:FPF401 2.3 57.6 0.8
C1 B:FPF401 2.5 67.2 0.8
C5 B:FPF401 2.7 46.6 0.8
OD1 B:ASP83 2.8 55.4 1.0
CG B:ASP83 3.0 60.6 1.0
CB B:ASP83 3.1 46.9 1.0
C6 B:FPF401 3.2 45.8 0.8
OH B:TYR152 3.3 37.5 1.0
O1 B:FPF401 3.4 68.0 0.8
C4 B:FPF401 3.7 60.0 0.8
OD2 B:ASP83 3.8 70.4 1.0
O B:ALA79 4.3 33.0 1.0
CA B:ASP83 4.3 46.0 1.0
NE1 B:TRP148 4.5 36.7 1.0
CD1 B:PHE80 4.6 42.9 1.0
C7 B:FPF401 4.6 45.6 0.8
CZ B:TYR152 4.7 40.3 1.0
CE1 B:PHE80 4.8 43.0 1.0
P1 B:FPF401 4.8 74.5 0.8
O2A B:FPF401 4.8 70.8 0.8
N B:ASP83 4.8 37.3 1.0
C B:ALA79 5.0 33.2 1.0

Fluorine binding site 3 out of 4 in 9c7j

Go back to Fluorine Binding Sites List in 9c7j
Fluorine binding site 3 out of 4 in the Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:60.0
occ:0.77
 F C:FPF401 0.0 60.0 0.8
C2 C:FPF401 1.4 56.8 0.8
C3 C:FPF401 2.3 51.3 0.8
C1 C:FPF401 2.5 60.9 0.8
C5 C:FPF401 2.8 46.8 0.8
O1 C:FPF401 2.8 62.9 0.8
CE1 C:PHE80 3.0 46.8 1.0
CZ C:PHE80 3.5 42.0 1.0
C4 C:FPF401 3.7 48.1 0.8
O2A C:FPF401 3.9 74.4 0.8
C6 C:FPF401 3.9 44.6 0.8
P1 C:FPF401 4.0 65.7 0.8
CD1 C:PHE80 4.0 46.5 1.0
CB C:ALA179 4.6 45.5 1.0
CE2 C:PHE80 4.7 42.6 1.0
O1A C:FPF401 4.7 75.9 0.8
C7 C:FPF401 4.9 45.8 0.8

Fluorine binding site 4 out of 4 in 9c7j

Go back to Fluorine Binding Sites List in 9c7j
Fluorine binding site 4 out of 4 in the Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Caryolan-1-Ol Synthase Complexed with 2- Fluorofarnesyl Diphosphate within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:64.6
occ:1.00
 F D:FPF401 0.0 64.6 1.0
C2 D:FPF401 1.4 61.2 1.0
C3 D:FPF401 2.3 55.8 1.0
C1 D:FPF401 2.5 63.8 1.0
O2A D:FPF401 2.6 73.9 1.0
C5 D:FPF401 2.7 52.7 1.0
O1 D:FPF401 2.7 73.3 1.0
P1 D:FPF401 3.0 80.6 1.0
O1A D:FPF401 3.4 63.8 1.0
C4 D:FPF401 3.7 46.0 1.0
C6 D:FPF401 4.0 43.8 1.0
C7 D:FPF401 4.3 46.2 1.0
ND2 D:ASN220 4.4 53.6 1.0
CH2 D:TRP56 4.4 32.5 1.0
O D:SER177 4.4 44.5 1.0
N D:ALA179 4.5 53.5 1.0
CZ3 D:TRP56 4.5 33.9 1.0
O3A D:FPF401 4.6 76.3 1.0
CB D:ALA179 4.6 48.1 1.0
CE1 D:PHE80 4.6 37.1 1.0
CA D:VAL178 4.9 50.3 1.0
O3B D:FPF401 5.0 81.7 1.0

Reference:

R.P.Kumar, J.O.Matos, B.Y.Black, W.H.Ellenburg, J.Chen, M.Patterson, J.A.Gehtman, D.L.Theobald, I.J.Krauss, D.D.Oprian. Crystal Structure of Caryolan-1-Ol Synthase, A Sesquiterpene Synthase Catalyzing An Initial Anti-Markovnikov Cyclization Reaction. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 39400323
DOI: 10.1021/ACS.BIOCHEM.4C00547
Page generated: Wed Nov 13 08:39:15 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy