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Fluorine in PDB 1v1j: Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro

Enzymatic activity of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro

All present enzymatic activity of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro:
4.2.1.10;

Protein crystallography data

The structure of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro, PDB code: 1v1j was solved by A.W.Roszak, J.R.Coggins, A.J.Lapthorn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 116.475, 138.941, 141.925, 90.00, 90.00, 90.00
R / Rfree (%) 21.5 / 23.8

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro (pdb code 1v1j). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro, PDB code: 1v1j:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 1v1j

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Fluorine binding site 1 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


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 Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:16.5
occ:1.00
 F1 A:FA3201 0.0 16.5 1.0
C5 A:FA3201 1.3 16.6 1.0
C6 A:FA3201 2.3 16.2 1.0
C4 A:FA3201 2.3 17.4 1.0
O4 A:FA3201 2.7 15.7 1.0
O B:HOH2029 3.1 19.2 1.0
CB A:ALA81 3.5 14.6 1.0
OH A:TYR28 3.6 41.8 1.0
C1 A:FA3201 3.6 15.5 1.0
OD2 B:ASP92 3.6 20.5 1.0
C3 A:FA3201 3.6 17.2 1.0
C2 A:FA3201 4.0 16.3 1.0
CA A:ALA81 4.1 13.5 1.0
O A:PRO15 4.2 16.9 1.0
CZ A:TYR28 4.2 46.1 1.0
O A:HOH2006 4.2 41.0 1.0
CE2 A:TYR28 4.2 46.1 1.0
N A:ALA82 4.3 12.4 1.0
O30 A:FA3201 4.4 14.2 1.0
C A:ALA81 4.5 13.1 1.0
CG B:ASP92 4.6 19.1 1.0
C A:FA3201 4.6 13.9 1.0
CD2 A:LEU17 4.7 21.1 1.0
O3 A:FA3201 4.7 17.4 1.0
CG A:LEU17 4.9 19.7 1.0

Fluorine binding site 2 out of 12 in 1v1j

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Fluorine binding site 2 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


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 Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:17.8
occ:1.00
 F1 B:FA3201 0.0 17.8 1.0
C5 B:FA3201 1.3 17.4 1.0
C4 B:FA3201 2.3 17.7 1.0
C6 B:FA3201 2.3 14.2 1.0
O4 B:FA3201 2.7 17.7 1.0
O B:HOH2002 3.3 25.3 1.0
CB B:ALA81 3.5 14.1 1.0
OH B:TYR28 3.5 42.1 1.0
C1 B:FA3201 3.6 14.1 1.0
C3 B:FA3201 3.6 16.3 1.0
OD2 C:ASP92 3.8 20.6 1.0
C2 B:FA3201 4.0 16.0 1.0
CA B:ALA81 4.1 13.8 1.0
CZ B:TYR28 4.1 46.2 1.0
CE2 B:TYR28 4.2 46.2 1.0
O B:PRO15 4.3 17.3 1.0
N B:ALA82 4.3 12.4 1.0
O30 B:FA3201 4.5 12.8 1.0
C B:ALA81 4.5 13.7 1.0
C B:FA3201 4.6 16.4 1.0
CG C:ASP92 4.6 19.4 1.0
O3 B:FA3201 4.7 19.3 1.0
CD2 B:LEU17 4.7 20.9 1.0
O B:HOH2006 4.8 42.7 1.0

Fluorine binding site 3 out of 12 in 1v1j

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Fluorine binding site 3 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


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 Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F201

b:21.4
occ:1.00
 F1 C:FA3201 0.0 21.4 1.0
C5 C:FA3201 1.3 19.9 1.0
C4 C:FA3201 2.3 19.2 1.0
C6 C:FA3201 2.4 19.2 1.0
O4 C:FA3201 2.6 15.6 1.0
O A:HOH2028 3.1 25.5 1.0
CB C:ALA81 3.5 14.0 1.0
OH C:TYR28 3.6 42.1 1.0
C3 C:FA3201 3.6 19.0 1.0
C1 C:FA3201 3.7 18.9 1.0
OD2 A:ASP92 3.7 20.7 1.0
CA C:ALA81 4.0 14.3 1.0
C2 C:FA3201 4.0 19.9 1.0
O C:PRO15 4.2 17.9 1.0
CZ C:TYR28 4.2 46.0 1.0
CE2 C:TYR28 4.2 46.4 1.0
N C:ALA82 4.3 12.9 1.0
C C:ALA81 4.4 13.4 1.0
O30 C:FA3201 4.5 17.4 1.0
CG A:ASP92 4.6 19.6 1.0
C C:FA3201 4.6 19.4 1.0
O3 C:FA3201 4.7 20.1 1.0
CD2 C:LEU17 4.7 21.2 1.0
O C:HOH2006 4.9 44.9 1.0
CG C:LEU17 5.0 20.0 1.0

Fluorine binding site 4 out of 12 in 1v1j

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Fluorine binding site 4 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


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 Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F201

b:17.4
occ:1.00
 F1 D:FA3201 0.0 17.4 1.0
C5 D:FA3201 1.3 17.1 1.0
C4 D:FA3201 2.4 17.5 1.0
C6 D:FA3201 2.4 17.6 1.0
O4 D:FA3201 2.5 16.5 1.0
O D:HOH2002 3.1 19.9 1.0
CB D:ALA81 3.4 13.9 1.0
OD2 E:ASP92 3.6 19.7 1.0
C1 D:FA3201 3.6 15.7 1.0
C3 D:FA3201 3.7 17.0 1.0
OH D:TYR28 3.8 42.3 1.0
CA D:ALA81 4.0 14.0 1.0
C2 D:FA3201 4.1 16.3 1.0
O D:PRO15 4.1 17.4 1.0
N D:ALA82 4.2 12.0 1.0
CE2 D:TYR28 4.4 46.3 1.0
CZ D:TYR28 4.4 46.2 1.0
O30 D:FA3201 4.4 14.8 1.0
C D:ALA81 4.4 13.3 1.0
CG E:ASP92 4.5 19.3 1.0
C D:FA3201 4.6 16.8 1.0
O E:HOH2026 4.6 34.8 1.0
CD2 D:LEU17 4.7 21.5 1.0
O3 D:FA3201 4.9 18.4 1.0
CG D:LEU17 4.9 19.9 1.0

Fluorine binding site 5 out of 12 in 1v1j

Go back to Fluorine Binding Sites List in 1v1j
Fluorine binding site 5 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
E:F201

b:17.9
occ:1.00
 F1 E:FA3201 0.0 17.9 1.0
C5 E:FA3201 1.4 16.7 1.0
C4 E:FA3201 2.3 17.6 1.0
C6 E:FA3201 2.4 16.1 1.0
O4 E:FA3201 2.7 19.5 1.0
O F:HOH2026 3.0 21.8 1.0
OH E:TYR28 3.4 41.8 1.0
OD2 F:ASP92 3.6 20.8 1.0
C3 E:FA3201 3.7 18.2 1.0
CB E:ALA81 3.7 14.1 1.0
C1 E:FA3201 3.7 16.5 1.0
CZ E:TYR28 4.1 46.0 1.0
C2 E:FA3201 4.1 16.2 1.0
CE2 E:TYR28 4.2 46.3 1.0
CA E:ALA81 4.2 13.9 1.0
O E:PRO15 4.3 16.6 1.0
N E:ALA82 4.3 13.0 1.0
CG F:ASP92 4.4 19.0 1.0
O E:HOH2007 4.4 27.3 1.0
O30 E:FA3201 4.5 14.4 1.0
C E:ALA81 4.6 13.5 1.0
O3 E:FA3201 4.6 17.6 1.0
C E:FA3201 4.7 16.2 1.0
CD2 E:LEU17 4.9 21.6 1.0
CB F:ASP92 5.0 18.1 1.0

Fluorine binding site 6 out of 12 in 1v1j

Go back to Fluorine Binding Sites List in 1v1j
Fluorine binding site 6 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
F:F201

b:18.5
occ:1.00
 F1 F:FA3201 0.0 18.5 1.0
C5 F:FA3201 1.3 15.4 1.0
C6 F:FA3201 2.3 15.4 1.0
C4 F:FA3201 2.4 13.9 1.0
O4 F:FA3201 2.7 12.6 1.0
O F:HOH2002 3.2 20.5 1.0
OH F:TYR28 3.5 42.0 1.0
CB F:ALA81 3.5 13.9 1.0
C3 F:FA3201 3.7 12.3 1.0
C1 F:FA3201 3.7 13.7 1.0
OD2 D:ASP92 3.7 20.5 1.0
CA F:ALA81 4.0 13.9 1.0
CZ F:TYR28 4.1 46.1 1.0
C2 F:FA3201 4.1 13.0 1.0
CE2 F:TYR28 4.2 46.1 1.0
O F:PRO15 4.2 17.0 1.0
N F:ALA82 4.3 12.4 1.0
O30 F:FA3201 4.4 12.9 1.0
C F:ALA81 4.5 13.2 1.0
C F:FA3201 4.6 14.5 1.0
CG D:ASP92 4.6 19.1 1.0
CD2 F:LEU17 4.7 21.0 1.0
O3 F:FA3201 4.7 14.3 1.0
O D:HOH2028 4.9 36.4 1.0
CG F:LEU17 4.9 19.8 1.0

Fluorine binding site 7 out of 12 in 1v1j

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Fluorine binding site 7 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F201

b:14.4
occ:1.00
 F1 G:FA3201 0.0 14.4 1.0
C5 G:FA3201 1.3 13.3 1.0
C4 G:FA3201 2.3 13.8 1.0
C6 G:FA3201 2.3 14.4 1.0
O4 G:FA3201 2.7 12.2 1.0
O G:HOH2002 3.4 18.7 1.0
OH G:TYR28 3.4 42.2 1.0
C3 G:FA3201 3.6 14.4 1.0
CB G:ALA81 3.6 13.4 1.0
C1 G:FA3201 3.7 14.1 1.0
OD2 H:ASP92 3.8 20.6 1.0
C2 G:FA3201 4.1 14.3 1.0
CZ G:TYR28 4.1 46.1 1.0
CA G:ALA81 4.1 13.7 1.0
CE2 G:TYR28 4.1 46.3 1.0
O G:PRO15 4.2 16.4 1.0
N G:ALA82 4.4 12.6 1.0
O30 G:FA3201 4.5 11.3 1.0
O G:HOH2008 4.5 35.2 1.0
C G:ALA81 4.5 13.4 1.0
C G:FA3201 4.6 14.2 1.0
CD2 G:LEU17 4.6 21.3 1.0
O3 G:FA3201 4.6 14.3 1.0
CG H:ASP92 4.6 19.1 1.0
CG G:LEU17 4.9 19.7 1.0
O2 G:FA3201 5.0 13.7 1.0

Fluorine binding site 8 out of 12 in 1v1j

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Fluorine binding site 8 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
H:F201

b:14.5
occ:1.00
 F1 H:FA3201 0.0 14.5 1.0
C5 H:FA3201 1.3 17.1 1.0
C6 H:FA3201 2.3 16.3 1.0
C4 H:FA3201 2.3 16.9 1.0
O4 H:FA3201 2.6 15.3 1.0
O I:HOH2028 3.3 14.9 1.0
CB H:ALA81 3.5 13.8 1.0
OH H:TYR28 3.6 42.0 1.0
C3 H:FA3201 3.6 15.6 1.0
C1 H:FA3201 3.6 15.7 1.0
OD2 I:ASP92 3.7 20.9 1.0
CA H:ALA81 4.0 13.8 1.0
C2 H:FA3201 4.0 14.1 1.0
N H:ALA82 4.2 12.4 1.0
CZ H:TYR28 4.2 46.0 1.0
O H:PRO15 4.2 16.9 1.0
CE2 H:TYR28 4.3 46.1 1.0
C H:ALA81 4.4 13.1 1.0
O30 H:FA3201 4.4 14.2 1.0
C H:FA3201 4.5 16.1 1.0
CG I:ASP92 4.6 19.2 1.0
O3 H:FA3201 4.6 15.2 1.0
CD2 H:LEU17 4.8 21.1 1.0
O I:HOH2029 5.0 28.6 1.0

Fluorine binding site 9 out of 12 in 1v1j

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Fluorine binding site 9 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F201

b:13.6
occ:1.00
 F1 I:FA3201 0.0 13.6 1.0
C5 I:FA3201 1.3 12.0 1.0
C6 I:FA3201 2.2 12.8 1.0
C4 I:FA3201 2.3 13.0 1.0
O4 I:FA3201 2.7 16.2 1.0
CB I:ALA81 3.5 14.0 1.0
C1 I:FA3201 3.5 11.8 1.0
OH I:TYR28 3.5 42.2 1.0
C3 I:FA3201 3.6 12.7 1.0
O I:HOH2002 3.6 17.7 1.0
OD2 G:ASP92 3.8 20.0 1.0
C2 I:FA3201 4.0 12.3 1.0
CA I:ALA81 4.0 13.8 1.0
CE2 I:TYR28 4.1 46.2 1.0
CZ I:TYR28 4.1 46.1 1.0
O I:PRO15 4.3 17.2 1.0
O30 I:FA3201 4.3 10.6 1.0
N I:ALA82 4.3 12.8 1.0
C I:FA3201 4.4 8.7 1.0
C I:ALA81 4.5 13.2 1.0
CD2 I:LEU17 4.6 21.3 1.0
CG G:ASP92 4.7 19.1 1.0
O3 I:FA3201 4.8 11.6 1.0
O2 I:FA3201 4.9 9.0 1.0
CG I:LEU17 4.9 19.7 1.0

Fluorine binding site 10 out of 12 in 1v1j

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Fluorine binding site 10 out of 12 in the Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Type II Dehydroquintae Dehydratase From Streptomyces Coelicolor in Complex with 3-Fluoro within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F201

b:22.1
occ:1.00
 F1 J:FA3201 0.0 22.1 1.0
C5 J:FA3201 1.3 18.6 1.0
C6 J:FA3201 2.3 18.3 1.0
C4 J:FA3201 2.3 17.2 1.0
O4 J:FA3201 2.6 14.9 1.0
O K:HOH2026 3.2 24.5 1.0
OH J:TYR28 3.5 42.4 1.0
CB J:ALA81 3.6 14.7 1.0
C1 J:FA3201 3.6 18.4 1.0
C3 J:FA3201 3.6 16.6 1.0
OD2 K:ASP92 3.8 20.4 1.0
C2 J:FA3201 4.0 18.2 1.0
CA J:ALA81 4.1 13.9 1.0
CZ J:TYR28 4.1 46.2 1.0
CE2 J:TYR28 4.1 46.3 1.0
O J:PRO15 4.3 18.1 1.0
O30 J:FA3201 4.4 16.6 1.0
N J:ALA82 4.4 13.4 1.0
C J:ALA81 4.5 14.2 1.0
C J:FA3201 4.5 20.4 1.0
CG K:ASP92 4.6 19.0 1.0
CD2 J:LEU17 4.7 21.3 1.0
O3 J:FA3201 4.7 15.8 1.0
O J:HOH2007 4.8 30.0 1.0
CG J:LEU17 4.9 19.8 1.0

Reference:

M.Frederickson, A.W.Roszak, J.R.Coggins, A.J.Lapthorn, C.Abell. (1R,4S,5R)-3-Fluoro-1,4, 5-Trihydroxy-2-Cyclohexene-1-Carboxylic Acid: the Fluoro Analogue of the Enolate Intermediate in the Reaction Catalyzed By Type II Dehydroquinases Org.Biomol.Chem. V. 2 1592 2004.
ISSN: ISSN 1477-0520
PubMed: 15162210
DOI: 10.1039/B404535A
Page generated: Wed Jul 31 13:07:08 2024

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