Fluorine in PDB 1rjw: Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R

All present enzymatic activity of Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R:
1.1.1.1;

The structure of Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R, PDB code: 1rjw was solved by C.Ceccarelli, B.J.Bahnson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.44 / 2.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.322, 138.222, 158.680, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 25.2

The structure of Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 39;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R (pdb code 1rjw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 39 binding sites of Fluorine where determined in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R, PDB code: 1rjw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:76.7 occ:1.00 F1 A:ETF501 0.0 76.7 1.0 C1 A:ETF501 1.3 77.1 1.0 F3 A:ETF501 2.1 77.9 1.0 F2 A:ETF501 2.2 77.9 1.0 C2 A:ETF501 2.4 76.0 1.0 O A:ETF501 3.5 75.7 1.0 OG1 A:THR40 3.6 35.1 1.0 CZ2 A:TRP87 3.6 27.7 1.0 CG2 A:THR40 3.6 32.4 1.0 CE2 A:TRP87 3.7 27.6 1.0 CH2 A:TRP87 3.9 28.3 1.0 CD1 A:LEU262 4.1 69.1 1.0 CD2 A:TRP87 4.1 27.4 1.0 CZ3 A:TRP87 4.2 28.5 1.0 CB A:THR40 4.2 34.5 1.0 CH2 A:TRP49 4.2 53.7 1.0 NE1 A:TRP87 4.3 26.9 1.0 CE3 A:TRP87 4.3 28.0 1.0 CZ3 A:TRP49 4.4 53.6 1.0 CG A:TRP87 4.8 28.2 1.0 CD1 A:TRP87 4.9 27.4 1.0

Fluorine binding site 2 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:77.9 occ:1.00 F2 A:ETF501 0.0 77.9 1.0 C1 A:ETF501 1.4 77.1 1.0 F3 A:ETF501 2.2 77.9 1.0 F1 A:ETF501 2.2 76.7 1.0 C2 A:ETF501 2.4 76.0 1.0 O A:ETF501 2.6 75.7 1.0 CD1 A:LEU262 3.2 69.1 1.0 CD1 A:ILE285 3.4 36.5 1.0 OG1 A:THR40 3.5 35.1 1.0 CG1 A:ILE285 3.7 37.4 1.0 CG A:LEU262 4.4 68.5 1.0 CB A:THR40 4.7 34.5 1.0 ZN A:ZN402 4.7 56.2 1.0 CG2 A:THR40 4.8 32.4 1.0 CG2 A:ILE285 4.9 36.6 1.0 CB A:ILE285 4.9 35.7 1.0

Fluorine binding site 3 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:77.9 occ:1.00 F3 A:ETF501 0.0 77.9 1.0 C1 A:ETF501 1.3 77.1 1.0 F1 A:ETF501 2.1 76.7 1.0 F2 A:ETF501 2.2 77.9 1.0 C2 A:ETF501 2.3 76.0 1.0 O A:ETF501 3.3 75.7 1.0 CD1 A:ILE285 3.6 36.5 1.0 NE1 A:TRP87 3.6 26.9 1.0 CG1 A:VAL286 3.7 31.5 1.0 CE2 A:TRP87 3.8 27.6 1.0 CG2 A:ILE285 3.8 36.6 1.0 CD1 A:TRP87 3.8 27.4 1.0 CG1 A:ILE285 3.9 37.4 1.0 CD2 A:TRP87 4.0 27.4 1.0 CG A:TRP87 4.1 28.2 1.0 CZ2 A:TRP87 4.4 27.7 1.0 CB A:ILE285 4.5 35.7 1.0 CE3 A:TRP87 4.8 28.0 1.0 CD1 A:LEU262 4.8 69.1 1.0 OG1 A:THR40 4.9 35.1 1.0 CB A:TRP87 4.9 25.0 1.0 CB A:VAL286 5.0 29.9 1.0 CG2 A:VAL286 5.0 29.2 1.0

Fluorine binding site 4 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ A:F607 b:74.1 occ:1.00 F1 A:ETF607 0.0 74.1 1.0 C1 A:ETF607 1.3 73.3 1.0 F3 A:ETF607 2.1 73.4 1.0 F2 A:ETF607 2.2 73.0 1.0 C2 A:ETF607 2.4 73.1 1.0 O A:ETF607 2.8 72.6 1.0 CB A:ALA243 3.9 39.1 1.0 O A:ALA238 4.5 46.2 1.0 CB A:ALA238 4.5 45.9 1.0 N A:GLY172 4.7 30.0 1.0 CA A:GLY172 4.8 31.1 1.0 CA A:ALA243 4.9 39.6 1.0 CD2 A:TYR171 5.0 25.8 1.0

Fluorine binding site 5 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ A:F607 b:73.0 occ:1.00 F2 A:ETF607 0.0 73.0 1.0 C1 A:ETF607 1.3 73.3 1.0 F1 A:ETF607 2.2 74.1 1.0 F3 A:ETF607 2.2 73.4 1.0 C2 A:ETF607 2.4 73.1 1.0 O A:ETF607 3.6 72.6 1.0 CD2 A:TYR171 3.7 25.8 1.0 CB A:ALA243 3.7 39.1 1.0 CA A:ALA243 4.1 39.6 1.0 CG A:PRO215 4.2 45.0 1.0 CE2 A:TYR171 4.3 27.1 1.0 CG1 A:VAL194 4.5 28.0 1.0 O A:HOH1131 4.6 35.0 1.0 CG A:TYR171 4.8 25.3 1.0 CB A:PRO215 4.8 46.0 1.0 N A:ALA243 4.9 40.5 1.0 CB A:TYR171 5.0 25.2 1.0

Fluorine binding site 6 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ A:F607 b:73.4 occ:1.00 F3 A:ETF607 0.0 73.4 1.0 C1 A:ETF607 1.3 73.3 1.0 F1 A:ETF607 2.1 74.1 1.0 F2 A:ETF607 2.2 73.0 1.0 C2 A:ETF607 2.3 73.1 1.0 O A:ETF607 3.1 72.6 1.0 N A:GLY172 3.2 30.0 1.0 O A:VAL194 3.3 32.3 1.0 CD2 A:TYR171 3.7 25.8 1.0 C A:TYR171 3.7 27.1 1.0 CA A:GLY172 3.8 31.1 1.0 C A:VAL194 3.9 31.6 1.0 CB A:TYR171 3.9 25.2 1.0 CA A:TYR171 3.9 25.9 1.0 CA A:ASP195 4.1 37.7 1.0 CG1 A:VAL194 4.2 28.0 1.0 CG A:TYR171 4.2 25.3 1.0 N A:ASP195 4.3 34.8 1.0 CB A:VAL194 4.5 29.2 1.0 O A:TYR171 4.5 26.5 1.0 CE2 A:TYR171 4.7 27.1 1.0 CB A:ALA243 4.8 39.1 1.0 CA A:VAL194 4.9 29.1 1.0 OD2 A:ASP195 5.0 41.6 1.0 CB A:ASP195 5.0 38.8 1.0

Fluorine binding site 7 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:58.8 occ:1.00 F1 B:ETF501 0.0 58.8 1.0 C1 B:ETF501 1.3 58.6 1.0 F3 B:ETF501 2.1 60.8 1.0 F2 B:ETF501 2.2 61.2 1.0 C2 B:ETF501 2.4 56.9 1.0 CZ2 B:TRP87 3.5 21.0 1.0 O B:ETF501 3.5 53.8 1.0 CE2 B:TRP87 3.7 21.6 1.0 OG1 B:THR40 3.8 30.5 1.0 CG2 B:THR40 3.8 29.5 1.0 CH2 B:TRP87 3.9 22.2 1.0 CD1 B:LEU262 3.9 68.0 1.0 NE1 B:TRP87 4.1 23.5 1.0 CD2 B:TRP87 4.2 22.0 1.0 CH2 B:TRP49 4.2 52.4 1.0 CZ3 B:TRP87 4.3 24.2 1.0 CZ3 B:TRP49 4.3 52.1 1.0 CB B:THR40 4.4 30.8 1.0 CE3 B:TRP87 4.5 23.7 1.0 CD1 B:TRP87 4.8 22.5 1.0 CG B:TRP87 4.8 23.7 1.0

Fluorine binding site 8 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:61.2 occ:1.00 F2 B:ETF501 0.0 61.2 1.0 C1 B:ETF501 1.4 58.6 1.0 F3 B:ETF501 2.2 60.8 1.0 F1 B:ETF501 2.2 58.8 1.0 C2 B:ETF501 2.4 56.9 1.0 O B:ETF501 2.6 53.8 1.0 CD1 B:LEU262 3.3 68.0 1.0 CD1 B:ILE285 3.4 38.4 1.0 OG1 B:THR40 3.5 30.5 1.0 CG1 B:ILE285 3.6 38.4 1.0 CG B:LEU262 4.5 67.5 1.0 CB B:THR40 4.7 30.8 1.0 ZN B:ZN402 4.7 29.4 1.0 CG2 B:THR40 4.8 29.5 1.0 CG2 B:ILE285 4.8 37.6 1.0 CB B:ILE285 4.8 36.9 1.0 CG1 B:VAL286 5.0 28.8 1.0

Fluorine binding site 9 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:60.8 occ:1.00 F3 B:ETF501 0.0 60.8 1.0 C1 B:ETF501 1.3 58.6 1.0 F1 B:ETF501 2.1 58.8 1.0 F2 B:ETF501 2.2 61.2 1.0 C2 B:ETF501 2.3 56.9 1.0 O B:ETF501 3.2 53.8 1.0 NE1 B:TRP87 3.4 23.5 1.0 CE2 B:TRP87 3.6 21.6 1.0 CD1 B:TRP87 3.6 22.5 1.0 CG1 B:VAL286 3.7 28.8 1.0 CD1 B:ILE285 3.7 38.4 1.0 CG2 B:ILE285 3.8 37.6 1.0 CG1 B:ILE285 3.9 38.4 1.0 CD2 B:TRP87 4.0 22.0 1.0 CG B:TRP87 4.0 23.7 1.0 CZ2 B:TRP87 4.2 21.0 1.0 CB B:ILE285 4.4 36.9 1.0 CE3 B:TRP87 4.8 23.7 1.0 CB B:TRP87 4.9 23.1 1.0 CD1 B:LEU262 4.9 68.0 1.0 CB B:VAL286 4.9 29.2 1.0 CG2 B:VAL286 4.9 28.1 1.0 CH2 B:TRP87 5.0 22.2 1.0 OG1 B:THR40 5.0 30.5 1.0

Fluorine binding site 10 out of 39 in the Crystal Structure of Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R


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 Nad(+)-Dependent Alcohol Dehydrogenase From Bacillus Stearothermophilus Strain Lld-R within 5.0Å range: probe atom residue distance (Å) B Occ B:F603 b:66.0 occ:1.00 F1 B:ETF603 0.0 66.0 1.0 C1 B:ETF603 1.3 64.6 1.0 F3 B:ETF603 2.1 63.9 1.0 F2 B:ETF603 2.1 62.4 1.0 C2 B:ETF603 2.4 65.6 1.0 O B:ETF603 2.7 66.3 1.0 O B:ETF606 3.0 70.6 1.0 CB B:ALA243 3.7 35.3 1.0 C2 B:ETF606 4.2 70.6 1.0 O B:ALA238 4.4 45.8 1.0 CB B:ALA238 4.6 44.6 1.0 CA B:ALA243 4.7 35.9 1.0 F1 B:ETF606 4.9 70.9 1.0 C1 B:ETF606 5.0 71.3 1.0 OG B:SER240 5.0 48.4 1.0 F3 B:ETF606 5.0 71.5 1.0

C.Ceccarelli, Z.X.Liang, M.Strickler, G.Prehna, B.M.Goldstein, J.P.Klinman, B.J.Bahnson. Crystal Structure and Amide H/D Exchange of Binary Complexes of Alcohol Dehydrogenase From Bacillus Stearothermophilus: Insight Into Thermostability and Cofactor Binding Biochemistry V. 43 5266 2004.
ISSN: ISSN 0006-2960
PubMed: 15122892
DOI: 10.1021/BI049736P