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Fluorine in PDB 2zj0: Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine:
3.3.1.1;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine, PDB code: 2zj0 was solved by M.C.M.Reddy, K.Gokulan, N.D.Shetty, J.L.Owen, T.R.Ioerger, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.15 / 2.42
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 96.254, 112.079, 100.451, 90.00, 95.15, 90.00
R / Rfree (%) 19.4 / 28

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine (pdb code 2zj0). 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 Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine, PDB code: 2zj0:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 2zj0

Go back to Fluorine Binding Sites List in 2zj0
Fluorine binding site 1 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine


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 Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F500

b:26.5
occ:1.00
 F A:2FA500 0.0 26.5 1.0
C2 A:2FA500 1.3 23.0 1.0
N3 A:2FA500 2.3 23.3 1.0
N1 A:2FA500 2.3 12.9 1.0
OG1 A:THR74 2.4 29.7 1.0
CD2 A:LEU68 3.1 31.1 1.0
OG1 A:THR71 3.3 29.6 1.0
CZ A:PHE425 3.3 23.2 1.0
O A:HIS69 3.3 28.4 1.0
C4 A:2FA500 3.5 21.8 1.0
C6 A:2FA500 3.5 18.0 1.0
CB A:HIS69 3.7 29.6 1.0
CE2 A:PHE425 3.8 22.5 1.0
CB A:THR74 3.8 30.9 1.0
C5 A:2FA500 4.1 19.5 1.0
CG2 A:THR71 4.1 27.6 1.0
C A:HIS69 4.1 28.8 1.0
CA A:HIS69 4.2 29.7 1.0
CB A:THR71 4.3 28.7 1.0
N A:THR74 4.3 30.8 1.0
N A:HIS69 4.3 30.2 1.0
CD2 A:HIS69 4.3 33.1 1.0
CG A:LEU68 4.4 33.8 1.0
CA A:THR74 4.4 30.5 1.0
CE1 A:PHE425 4.4 23.9 1.0
CG A:HIS69 4.4 32.2 1.0
CD1 A:LEU68 4.7 36.5 1.0
CE A:MET421 4.7 10.5 1.0
N6 A:2FA500 4.7 21.6 1.0
N9 A:2FA500 4.7 21.4 1.0
CG2 A:THR74 4.8 30.1 1.0
N A:THR71 4.9 29.2 1.0
C A:LEU68 4.9 30.4 1.0
CB A:GLN73 4.9 30.1 1.0

Fluorine binding site 2 out of 4 in 2zj0

Go back to Fluorine Binding Sites List in 2zj0
Fluorine binding site 2 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine


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 Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F500

b:31.1
occ:1.00
 F B:2FA500 0.0 31.1 1.0
C2 B:2FA500 1.3 27.8 1.0
N3 B:2FA500 2.2 26.0 1.0
N1 B:2FA500 2.3 21.9 1.0
OG1 B:THR74 2.7 29.2 1.0
CZ B:PHE425 3.2 23.4 1.0
O B:HIS69 3.4 26.9 1.0
C4 B:2FA500 3.5 24.9 1.0
OG1 B:THR71 3.5 26.2 1.0
C6 B:2FA500 3.6 23.6 1.0
CE2 B:PHE425 3.8 25.5 1.0
CD1 B:LEU68 3.9 29.8 1.0
CG B:LEU68 3.9 31.2 1.0
CB B:HIS69 3.9 27.2 1.0
CB B:THR74 4.0 28.9 1.0
C5 B:2FA500 4.0 23.6 1.0
N B:HIS69 4.2 28.6 1.0
C B:HIS69 4.3 26.0 1.0
CE1 B:PHE425 4.3 25.0 1.0
CA B:HIS69 4.3 27.7 1.0
CD2 B:HIS69 4.4 24.9 1.0
CG2 B:THR71 4.5 25.8 1.0
CG B:HIS69 4.6 28.6 1.0
N B:THR74 4.6 27.8 1.0
CB B:THR71 4.6 26.8 1.0
N9 B:2FA500 4.7 28.7 1.0
CA B:THR74 4.7 28.4 1.0
CE B:MET421 4.7 17.0 1.0
CD2 B:LEU68 4.7 36.3 1.0
N6 B:2FA500 4.7 27.0 1.0
C B:LEU68 4.9 29.1 1.0

Fluorine binding site 3 out of 4 in 2zj0

Go back to Fluorine Binding Sites List in 2zj0
Fluorine binding site 3 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine


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 Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F500

b:29.2
occ:1.00
 F C:2FA500 0.0 29.2 1.0
C2 C:2FA500 1.3 27.6 1.0
OG1 C:THR74 2.2 35.3 1.0
N1 C:2FA500 2.3 23.5 1.0
N3 C:2FA500 2.3 25.0 1.0
OG1 C:THR71 3.0 31.9 1.0
CZ C:PHE425 3.1 31.0 1.0
O C:HIS69 3.1 37.4 1.0
CB C:THR74 3.5 33.9 1.0
CE2 C:PHE425 3.5 29.2 1.0
C6 C:2FA500 3.5 21.2 1.0
CD1 C:LEU68 3.5 39.4 1.0
C4 C:2FA500 3.5 24.7 1.0
CB C:HIS69 3.8 36.0 1.0
CG C:LEU68 3.9 39.2 1.0
N C:THR74 4.0 32.1 1.0
C C:HIS69 4.0 36.5 1.0
C5 C:2FA500 4.1 22.7 1.0
CA C:THR74 4.1 33.1 1.0
CB C:THR71 4.2 32.1 1.0
CG2 C:THR71 4.3 30.9 1.0
CE1 C:PHE425 4.3 32.8 1.0
CA C:HIS69 4.3 36.4 1.0
CD2 C:LEU68 4.3 39.6 1.0
N C:HIS69 4.4 37.2 1.0
CE C:MET421 4.4 23.1 1.0
CG2 C:THR74 4.6 30.4 1.0
CB C:GLN73 4.6 30.4 1.0
N6 C:2FA500 4.6 28.8 1.0
N C:THR71 4.7 33.3 1.0
N9 C:2FA500 4.8 28.2 1.0
C C:GLN73 4.8 31.1 1.0
CG C:HIS69 4.8 35.0 1.0
CD2 C:PHE425 4.9 32.5 1.0
C C:LEU68 5.0 38.4 1.0
CA C:THR71 5.0 32.6 1.0

Fluorine binding site 4 out of 4 in 2zj0

Go back to Fluorine Binding Sites List in 2zj0
Fluorine binding site 4 out of 4 in the Crystal Structure of Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine


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 Mycobacterium Tuberculosis S-Adenosyl-L- Homocysteine Hydrolase in Ternary Complex with Nad and 2- Fluoroadenosine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F500

b:30.5
occ:1.00
 F D:2FA500 0.0 30.5 1.0
C2 D:2FA500 1.3 28.0 1.0
N3 D:2FA500 2.2 26.7 1.0
N1 D:2FA500 2.3 27.1 1.0
OG1 D:THR74 2.5 31.6 1.0
CZ D:PHE425 3.2 23.1 1.0
O D:HIS69 3.2 33.7 1.0
CD1 D:LEU68 3.4 37.8 1.0
C4 D:2FA500 3.5 23.8 1.0
OG1 D:THR71 3.5 30.7 1.0
C6 D:2FA500 3.6 24.2 1.0
CB D:HIS69 3.7 33.5 1.0
CE2 D:PHE425 3.8 19.5 1.0
CG D:LEU68 3.9 37.8 1.0
CB D:THR74 3.9 31.9 1.0
C5 D:2FA500 4.0 20.5 1.0
C D:HIS69 4.1 33.3 1.0
CG2 D:THR71 4.2 28.6 1.0
CA D:HIS69 4.2 34.0 1.0
CE1 D:PHE425 4.2 23.5 1.0
N D:HIS69 4.3 34.5 1.0
CD2 D:HIS69 4.3 32.9 1.0
CG D:HIS69 4.4 34.8 1.0
CB D:THR71 4.4 29.6 1.0
N D:THR74 4.5 31.6 1.0
CA D:THR74 4.6 32.1 1.0
CE D:MET421 4.6 24.0 1.0
N9 D:2FA500 4.6 29.9 1.0
C D:LEU68 4.7 35.1 1.0
CD2 D:LEU68 4.7 37.0 1.0
N6 D:2FA500 4.8 23.4 1.0
CG2 D:THR74 4.8 29.0 1.0
O D:LEU68 4.9 35.7 1.0
N D:THR71 4.9 31.1 1.0

Reference:

M.C.Reddy, G.Kuppan, N.D.Shetty, J.L.Owen, T.R.Ioerger, J.C.Sacchettini. Crystal Structures of Mycobacterium Tuberculosis S-Adenosyl-L-Homocysteine Hydrolase in Ternary Complex with Substrate and Inhibitors. Protein Sci. V. 17 2134 2008.
ISSN: ISSN 0961-8368
PubMed: 18815415
DOI: 10.1110/PS.038125.108
Page generated: Sun Dec 13 11:42:40 2020

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