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Fluorine in PDB 6gpj: Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man

Enzymatic activity of Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man

All present enzymatic activity of Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man:
4.2.1.47;

Protein crystallography data

The structure of Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man, PDB code: 6gpj was solved by M.Pfeiffer, T.Krojer, C.Johansson, F.Von Delft, C.Bountra, C.H.Arrowsmith, A.Edwards, B.Nidetzky, U.Oppermann, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.90 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 92.080, 114.438, 140.536, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man (pdb code 6gpj). 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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man, PDB code: 6gpj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6gpj

Go back to Fluorine Binding Sites List in 6gpj
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man


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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:28.1
occ:1.00
F A:G4F402 0.0 28.1 1.0
C12 A:G4F402 1.4 26.1 1.0
C13 A:G4F402 2.4 25.1 1.0
C10 A:G4F402 2.4 28.2 1.0
OG1 A:THR155 2.6 21.7 1.0
OH A:TYR179 2.8 18.7 1.0
O10 A:G4F402 2.8 22.7 1.0
C11 A:G4F402 2.9 31.0 1.0
CE2 A:TYR179 3.2 18.0 1.0
CZ A:TYR179 3.3 18.1 1.0
CB A:THR155 3.5 20.1 1.0
CG A:GLU157 3.5 25.2 1.0
O8 A:G4F402 3.6 24.8 1.0
C9 A:G4F402 3.7 24.0 1.0
O9 A:G4F402 3.8 38.3 1.0
C5N A:NAP403 3.9 18.6 1.0
C4N A:NAP403 4.0 18.7 1.0
CG2 A:THR155 4.1 20.1 1.0
C6N A:NAP403 4.1 18.8 1.0
CB A:GLU157 4.1 24.4 1.0
C8 A:G4F402 4.1 25.1 1.0
C3N A:NAP403 4.2 19.3 1.0
O7 A:G4F402 4.2 21.9 1.0
N1N A:NAP403 4.2 20.1 1.0
C2N A:NAP403 4.3 19.5 1.0
CD2 A:TYR179 4.4 17.6 1.0
O6 A:G4F402 4.5 22.8 1.0
CE1 A:TYR179 4.6 17.2 1.0
N A:GLU157 4.7 21.0 1.0
CD A:GLU157 4.7 26.7 1.0
CA A:THR155 4.8 19.7 1.0
OE1 A:GLU157 4.9 28.5 1.0
O2D A:NAP403 4.9 17.5 1.0
C7N A:NAP403 5.0 20.1 1.0

Fluorine binding site 2 out of 4 in 6gpj

Go back to Fluorine Binding Sites List in 6gpj
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man


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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F402

b:29.8
occ:1.00
F D:G4F402 0.0 29.8 1.0
C12 D:G4F402 1.4 29.7 1.0
C13 D:G4F402 2.4 29.4 1.0
C10 D:G4F402 2.4 31.4 1.0
OG1 D:THR155 2.5 19.9 1.0
O10 D:G4F402 2.8 27.5 1.0
OH D:TYR179 2.8 17.4 1.0
C11 D:G4F402 2.9 33.4 1.0
CE1 D:TYR179 3.4 16.9 1.0
CB D:THR155 3.4 19.5 1.0
CZ D:TYR179 3.5 16.5 1.0
CG D:GLU157 3.6 26.8 1.0
O8 D:G4F402 3.6 30.4 1.0
C9 D:G4F402 3.7 29.4 1.0
C5N D:NAP403 3.7 20.4 1.0
C4N D:NAP403 3.8 19.4 1.0
C6N D:NAP403 3.8 19.8 1.0
O9 D:G4F402 3.9 39.9 1.0
CG2 D:THR155 4.0 18.9 1.0
N1N D:NAP403 4.0 21.1 1.0
C3N D:NAP403 4.1 21.7 1.0
C8 D:G4F402 4.1 28.9 1.0
O7 D:G4F402 4.1 27.0 1.0
CB D:GLU157 4.2 24.1 1.0
C2N D:NAP403 4.2 21.3 1.0
O6 D:G4F402 4.5 28.9 1.0
CD1 D:TYR179 4.6 17.2 1.0
N D:GLU157 4.7 20.5 1.0
CE2 D:TYR179 4.7 16.1 1.0
CA D:THR155 4.8 19.8 1.0
CD D:GLU157 4.8 27.9 1.0
O2D D:NAP403 4.9 21.7 1.0
C7N D:NAP403 4.9 22.7 1.0
C1D D:NAP403 4.9 20.3 1.0
OE1 D:GLU157 5.0 35.5 1.0

Fluorine binding site 3 out of 4 in 6gpj

Go back to Fluorine Binding Sites List in 6gpj
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man


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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:35.2
occ:1.00
F C:G4F401 0.0 35.2 1.0
C12 C:G4F401 1.4 30.1 1.0
C13 C:G4F401 2.4 27.9 1.0
C10 C:G4F401 2.4 31.4 1.0
OG1 C:THR155 2.6 22.1 1.0
OH C:TYR179 2.7 19.3 1.0
O10 C:G4F401 2.8 26.9 1.0
C11 C:G4F401 3.0 34.4 1.0
CE2 C:TYR179 3.2 20.9 1.0
CZ C:TYR179 3.3 20.3 1.0
CG C:GLU157 3.5 29.6 1.0
CB C:THR155 3.5 22.5 1.0
O8 C:G4F401 3.6 28.3 1.0
C9 C:G4F401 3.7 26.6 1.0
O9 C:G4F401 3.8 38.6 1.0
C5N C:NAP402 3.9 22.8 1.0
C6N C:NAP402 4.0 23.1 1.0
CG2 C:THR155 4.0 21.5 1.0
CB C:GLU157 4.1 26.6 1.0
C4N C:NAP402 4.1 23.5 1.0
C8 C:G4F401 4.1 27.6 1.0
N1N C:NAP402 4.2 23.1 1.0
O7 C:G4F401 4.2 25.0 1.0
C3N C:NAP402 4.3 24.1 1.0
C2N C:NAP402 4.4 24.3 1.0
CD2 C:TYR179 4.4 20.9 1.0
O6 C:G4F401 4.4 27.1 1.0
CE1 C:TYR179 4.6 19.7 1.0
N C:GLU157 4.7 25.0 1.0
CD C:GLU157 4.7 30.3 1.0
O2D C:NAP402 4.8 23.9 1.0
CA C:THR155 4.8 22.1 1.0
OE1 C:GLU157 4.9 34.7 1.0
C1D C:NAP402 5.0 22.2 1.0

Fluorine binding site 4 out of 4 in 6gpj

Go back to Fluorine Binding Sites List in 6gpj
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man


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 Human Gdp-D-Mannose 4,6-Dehydratase in Complex with Gdp-4F-Man within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F403

b:26.1
occ:1.00
F B:G4F403 0.0 26.1 1.0
C12 B:G4F403 1.4 25.9 1.0
C13 B:G4F403 2.4 24.4 1.0
C10 B:G4F403 2.4 26.1 1.0
OG1 B:THR155 2.5 21.8 1.0
O10 B:G4F403 2.8 24.8 1.0
OH B:TYR179 2.8 17.7 1.0
C11 B:G4F403 2.9 28.6 1.0
CE2 B:TYR179 3.3 16.9 1.0
CZ B:TYR179 3.4 17.3 1.0
CB B:THR155 3.4 20.9 1.0
CG B:GLU157 3.6 24.9 1.0
O8 B:G4F403 3.6 25.1 1.0
C9 B:G4F403 3.7 24.0 1.0
O9 B:G4F403 3.7 30.6 1.0
C5N B:NAP404 3.8 19.5 1.0
C4N B:NAP404 3.9 20.0 1.0
C6N B:NAP404 3.9 20.6 1.0
CG2 B:THR155 4.0 21.5 1.0
N1N B:NAP404 4.1 20.8 1.0
C8 B:G4F403 4.1 22.9 1.0
C3N B:NAP404 4.1 20.9 1.0
CB B:GLU157 4.2 23.4 1.0
O7 B:G4F403 4.2 24.1 1.0
C2N B:NAP404 4.2 20.5 1.0
O6 B:G4F403 4.4 22.3 1.0
CD2 B:TYR179 4.5 16.7 1.0
N B:GLU157 4.7 19.1 1.0
CE1 B:TYR179 4.7 17.1 1.0
CD B:GLU157 4.7 26.6 1.0
CA B:THR155 4.8 19.3 1.0
O2D B:NAP404 4.9 21.1 1.0
C7N B:NAP404 4.9 21.5 1.0
C1D B:NAP404 4.9 19.3 1.0
OE1 B:GLU157 5.0 28.6 1.0

Reference:

M.Pfeiffer, C.Johansson, T.Krojer, K.L.Kavanagh, U.Oppermann, B.Nidetzky. A Parsimonious Mechanism of Sugar Dehydration By Human Gdp-Mannose-4,6-Dehydratase. Acs Catalysis V. 9 2962 2019.
ISSN: ESSN 2155-5435
PubMed: 30984471
DOI: 10.1021/ACSCATAL.9B00064
Page generated: Thu Aug 1 20:34:41 2024

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