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Fluorine in PDB 1axg: Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution

Enzymatic activity of Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution

All present enzymatic activity of Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution:
1.1.1.1;

Protein crystallography data

The structure of Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution, PDB code: 1axg was solved by T.D.Colby, J.K.Chin, B.J.Bahnson, B.M.Goldstein, J.P.Klinman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 44.348, 86.734, 90.635, 102.66, 99.24, 101.63
R / Rfree (%) 21.4 / 29.4

Other elements in 1axg:

The structure of Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution also contains other interesting chemical elements:

Zinc (Zn) 8 atoms

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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution (pdb code 1axg). 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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution, PDB code: 1axg:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 1axg

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Fluorine binding site 1 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:9.7
occ:1.00
 F1 A:ETF404 0.0 9.7 1.0
C1 A:ETF404 1.3 10.0 1.0
F2 A:ETF404 2.2 17.6 1.0
F3 A:ETF404 2.2 14.6 1.0
C2 A:ETF404 2.4 11.8 1.0
O A:ETF404 2.8 16.9 1.0
CD1 A:LEU141 3.2 6.7 1.0
CB A:SER48 3.5 8.7 1.0
OG A:SER48 3.7 8.6 1.0
CD2 A:LEU57 4.1 2.7 1.0
CD1 A:LEU116 4.2 20.4 1.0
CZ A:PHE140 4.3 9.5 1.0
NE2 A:HIS67 4.3 13.3 1.0
CE1 A:HIS67 4.4 8.3 1.0
CG A:LEU141 4.4 6.8 1.0
CD1 A:PHE93 4.5 5.4 1.0
CE1 A:PHE93 4.5 2.0 1.0
CD2 A:HIS67 4.6 10.1 1.0
ND1 A:HIS67 4.7 10.9 1.0
ZN A:ZN401 4.7 24.0 1.0
CE2 A:PHE140 4.8 4.9 1.0
CG A:HIS67 4.9 9.9 1.0
CD2 A:LEU141 4.9 4.0 1.0
CA A:SER48 4.9 5.5 1.0

Fluorine binding site 2 out of 12 in 1axg

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Fluorine binding site 2 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:17.6
occ:1.00
 F2 A:ETF404 0.0 17.6 1.0
C1 A:ETF404 1.3 10.0 1.0
F3 A:ETF404 2.2 14.6 1.0
F1 A:ETF404 2.2 9.7 1.0
C2 A:ETF404 2.4 11.8 1.0
O A:ETF404 2.8 16.9 1.0
OG A:SER48 3.1 8.6 1.0
CG2 A:VAL294 3.2 7.7 1.0
CB A:SER48 3.7 8.7 1.0
CD1 A:LEU116 4.3 20.4 1.0
CD2 A:LEU57 4.4 2.7 1.0
CB A:VAL294 4.5 15.5 1.0
C2N A:NAD403 4.5 2.0 1.0
C3N A:NAD403 4.6 2.0 1.0
O2D A:NAD403 4.7 2.0 1.0
C7N A:NAD403 4.7 2.0 1.0
CG1 A:VAL294 4.8 19.4 1.0
CD2 A:LEU116 4.9 22.5 1.0
O7N A:NAD403 4.9 2.0 1.0
CD1 A:LEU57 4.9 11.6 1.0
CA A:SER48 5.0 5.5 1.0

Fluorine binding site 3 out of 12 in 1axg

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Fluorine binding site 3 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:14.6
occ:1.00
 F3 A:ETF404 0.0 14.6 1.0
C1 A:ETF404 1.3 10.0 1.0
F2 A:ETF404 2.2 17.6 1.0
F1 A:ETF404 2.2 9.7 1.0
C2 A:ETF404 2.3 11.8 1.0
CD1 A:LEU116 3.1 20.4 1.0
CD2 A:LEU116 3.4 22.5 1.0
O A:ETF404 3.5 16.9 1.0
CE1 A:PHE93 3.5 2.0 1.0
CD1 A:LEU141 3.8 6.7 1.0
CD1 A:PHE93 3.9 5.4 1.0
CG A:LEU116 3.9 17.0 1.0
CG2 A:ILE318 4.4 10.6 1.0
CZ A:PHE93 4.5 5.0 1.0
O7N A:NAD403 4.6 2.0 1.0
CD1 A:ILE318 4.7 11.2 1.0
CB A:LEU116 4.8 14.6 1.0
CD2 A:LEU141 4.9 4.0 1.0
OG A:SER48 5.0 8.6 1.0
CG A:LEU141 5.0 6.8 1.0
CG A:PHE93 5.0 4.3 1.0
CG2 A:VAL294 5.0 7.7 1.0
C7N A:NAD403 5.0 2.0 1.0

Fluorine binding site 4 out of 12 in 1axg

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Fluorine binding site 4 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:20.7
occ:1.00
 F1 B:ETF404 0.0 20.7 1.0
C1 B:ETF404 1.3 2.2 1.0
F3 B:ETF404 2.2 21.5 1.0
F2 B:ETF404 2.2 24.7 1.0
C2 B:ETF404 2.3 2.0 1.0
CD1 B:LEU116 3.1 2.0 1.0
O B:ETF404 3.3 12.6 1.0
CD1 B:LEU141 3.4 4.5 1.0
CD2 B:LEU116 3.5 8.7 1.0
CE2 B:PHE93 3.6 3.1 1.0
CD2 B:PHE93 3.6 2.0 1.0
CG B:LEU116 3.8 4.5 1.0
CD2 B:LEU141 3.9 9.3 1.0
CG B:LEU141 4.3 2.0 1.0
CB B:LEU116 4.4 9.4 1.0
CZ B:PHE93 4.7 2.0 1.0
CG2 B:ILE318 4.7 9.1 1.0
CG B:PHE93 4.8 2.0 1.0
CD1 B:ILE318 5.0 2.0 1.0
O B:HOH436 5.0 6.2 1.0

Fluorine binding site 5 out of 12 in 1axg

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Fluorine binding site 5 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:24.7
occ:1.00
 F2 B:ETF404 0.0 24.7 1.0
C1 B:ETF404 1.3 2.2 1.0
F3 B:ETF404 2.2 21.5 1.0
F1 B:ETF404 2.2 20.7 1.0
C2 B:ETF404 2.4 2.0 1.0
O B:ETF404 2.5 12.6 1.0
CD1 B:LEU141 3.2 4.5 1.0
CB B:SER48 3.6 8.3 1.0
CD2 B:LEU57 3.6 4.8 1.0
OG B:SER48 3.8 6.3 1.0
CD1 B:LEU116 4.1 2.0 1.0
CG B:LEU141 4.3 2.0 1.0
CZ B:PHE140 4.3 7.6 1.0
CD2 B:LEU141 4.4 9.3 1.0
NE2 B:HIS67 4.6 2.0 1.0
CE1 B:HIS67 4.7 6.2 1.0
CG2 B:VAL294 4.7 3.2 1.0
CD2 B:PHE93 4.9 2.0 1.0
CE2 B:PHE93 4.9 3.1 1.0
CA B:SER48 4.9 8.9 1.0
ZN B:ZN401 4.9 17.0 1.0
CE2 B:PHE140 4.9 2.0 1.0

Fluorine binding site 6 out of 12 in 1axg

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Fluorine binding site 6 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F404

b:21.5
occ:1.00
 F3 B:ETF404 0.0 21.5 1.0
C1 B:ETF404 1.3 2.2 1.0
F1 B:ETF404 2.2 20.7 1.0
F2 B:ETF404 2.2 24.7 1.0
C2 B:ETF404 2.3 2.0 1.0
CG2 B:VAL294 3.2 3.2 1.0
O B:ETF404 3.3 12.6 1.0
CD1 B:LEU116 3.4 2.0 1.0
CD2 B:LEU116 4.0 8.7 1.0
CD2 B:LEU57 4.3 4.8 1.0
CG B:LEU116 4.4 4.5 1.0
CB B:VAL294 4.4 5.8 1.0
CG1 B:VAL294 4.4 6.4 1.0
OG B:SER48 4.6 6.3 1.0
CD1 B:ILE318 4.7 2.0 1.0
CB B:SER48 4.8 8.3 1.0
C7N B:NAD403 4.8 2.0 1.0
N7N B:NAD403 4.8 2.0 1.0
CD1 B:LEU57 4.9 13.3 1.0
CD1 B:LEU141 5.0 4.5 1.0
C3N B:NAD403 5.0 2.0 1.0
C2N B:NAD403 5.0 2.0 1.0

Fluorine binding site 7 out of 12 in 1axg

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Fluorine binding site 7 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F404

b:13.1
occ:1.00
 F1 C:ETF404 0.0 13.1 1.0
C1 C:ETF404 1.3 2.0 1.0
F2 C:ETF404 2.2 -1.5 1.0
F3 C:ETF404 2.2 17.9 1.0
C2 C:ETF404 2.3 11.9 1.0
O C:ETF404 2.7 15.1 1.0
CD1 C:LEU141 2.9 8.2 1.0
CD1 C:PHE93 3.0 7.2 1.0
CE1 C:PHE93 3.2 8.3 1.0
CG C:PHE93 3.6 6.3 1.0
CZ C:PHE93 3.9 2.0 1.0
CB C:PHE93 4.2 6.6 1.0
CD2 C:PHE93 4.3 3.3 1.0
CD2 C:HIS67 4.4 14.0 1.0
CG C:LEU141 4.4 8.5 1.0
CE2 C:PHE93 4.4 2.0 1.0
NE2 C:HIS67 4.5 16.9 1.0
CD2 C:LEU116 4.6 2.0 1.0
CG C:HIS67 4.8 11.6 1.0
O7N C:NAD403 4.8 2.9 1.0
CD1 C:LEU116 4.9 14.9 1.0
ZN C:ZN401 4.9 11.0 1.0
OG C:SER48 5.0 6.1 1.0
CD2 C:LEU141 5.0 2.0 1.0
CE1 C:HIS67 5.0 13.1 1.0

Fluorine binding site 8 out of 12 in 1axg

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Fluorine binding site 8 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F404

b:-1.5
occ:1.00
 F2 C:ETF404 0.0 -1.5 1.0
C1 C:ETF404 1.4 2.0 1.0
F1 C:ETF404 2.2 13.1 1.0
F3 C:ETF404 2.2 17.9 1.0
C2 C:ETF404 2.3 11.9 1.0
O C:ETF404 2.8 15.1 1.0
CD1 C:LEU141 3.4 8.2 1.0
CB C:SER48 3.5 6.0 1.0
OG C:SER48 3.7 6.1 1.0
CD2 C:LEU57 3.7 8.1 1.0
CZ C:PHE140 4.1 4.6 1.0
CD1 C:LEU116 4.4 14.9 1.0
CG C:LEU141 4.6 8.5 1.0
CE2 C:PHE140 4.6 2.0 1.0
CE1 C:HIS67 4.6 13.1 1.0
NE2 C:HIS67 4.7 16.9 1.0
CA C:SER48 4.8 2.0 1.0
CG2 C:VAL294 4.8 7.9 1.0
CD1 C:LEU57 4.9 7.9 1.0
CG C:LEU57 4.9 6.2 1.0
ND1 C:HIS67 4.9 10.9 1.0
CD2 C:LEU116 5.0 2.0 1.0
CD2 C:HIS67 5.0 14.0 1.0

Fluorine binding site 9 out of 12 in 1axg

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Fluorine binding site 9 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F404

b:17.9
occ:1.00
 F3 C:ETF404 0.0 17.9 1.0
C1 C:ETF404 1.3 2.0 1.0
F2 C:ETF404 2.2 -1.5 1.0
F1 C:ETF404 2.2 13.1 1.0
C2 C:ETF404 2.3 11.9 1.0
CD2 C:LEU116 3.1 2.0 1.0
CD1 C:LEU116 3.5 14.9 1.0
O C:ETF404 3.5 15.1 1.0
CG C:LEU116 3.9 11.6 1.0
CD1 C:LEU141 4.1 8.2 1.0
CG2 C:VAL294 4.3 7.9 1.0
CE1 C:PHE93 4.4 8.3 1.0
O7N C:NAD403 4.5 2.9 1.0
CD1 C:PHE93 4.6 7.2 1.0
CG2 C:ILE318 4.7 2.0 1.0
C7N C:NAD403 4.8 13.7 1.0
OG C:SER48 4.9 6.1 1.0
CB C:LEU116 4.9 13.2 1.0
CD2 C:LEU57 5.0 8.1 1.0

Fluorine binding site 10 out of 12 in 1axg

Go back to Fluorine Binding Sites List in 1axg
Fluorine binding site 10 out of 12 in the Crystal Structure of the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution


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 the VAL203->Ala Mutant of Liver Alcohol Dehydrogenase Complexed with Cofactor Nad and Inhibitor Trifluoroethanol Solved to 2.5 Angstrom Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F404

b:13.1
occ:1.00
 F1 D:ETF404 0.0 13.1 1.0
C1 D:ETF404 1.4 5.5 1.0
F2 D:ETF404 2.2 14.3 1.0
F3 D:ETF404 2.2 15.1 1.0
C2 D:ETF404 2.4 5.2 1.0
O D:ETF404 2.8 9.4 1.0
CD1 D:LEU141 3.5 15.5 1.0
CD2 D:LEU57 3.6 4.9 1.0
CB D:SER48 3.6 3.9 1.0
OG D:SER48 3.8 3.5 1.0
CD1 D:LEU116 4.4 21.8 1.0
NE2 D:HIS67 4.5 18.4 1.0
CE1 D:HIS67 4.5 14.8 1.0
CG D:LEU141 4.7 13.8 1.0
CG2 D:VAL294 4.8 2.0 1.0
CD2 D:HIS67 4.8 15.6 1.0
CG D:LEU57 4.9 12.7 1.0
CD2 D:LEU141 4.9 5.2 1.0
CD2 D:PHE93 4.9 15.4 1.0
CA D:SER48 4.9 4.8 1.0
CZ D:PHE140 4.9 8.6 1.0
ND1 D:HIS67 4.9 17.1 1.0
CE2 D:PHE93 4.9 12.9 1.0

Reference:

B.J.Bahnson, T.D.Colby, J.K.Chin, B.M.Goldstein, J.P.Klinman. A Link Between Protein Structure and Enzyme Catalyzed Hydrogen Tunneling. Proc.Natl.Acad.Sci.Usa V. 94 12797 1997.
ISSN: ISSN 0027-8424
PubMed: 9371755
DOI: 10.1073/PNAS.94.24.12797
Page generated: Wed Jul 31 10:49:46 2024

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