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Fluorine in PDB 4w1v: Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor

Enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor

All present enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor:
2.6.1.62;

Protein crystallography data

The structure of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor, PDB code: 4w1v was solved by B.C.Finzel, R.Dai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.12 / 2.24
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 63.039, 66.237, 204.239, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 21

Other elements in 4w1v:

The structure of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor (pdb code 4w1v). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor, PDB code: 4w1v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4w1v

Go back to Fluorine Binding Sites List in 4w1v
Fluorine binding site 1 out of 2 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor


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 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:20.8
occ:1.00
 FAF A:3GS502 0.0 20.8 1.0
CAQ A:3GS502 1.3 20.0 1.0
CAJ A:3GS502 2.3 20.3 1.0
CAH A:3GS502 2.3 19.8 1.0
CB B:MET91 3.1 15.8 1.0
CE B:MET91 3.3 16.9 1.0
N B:GLY93 3.3 14.7 1.0
CE3 A:TRP64 3.3 18.2 1.0
CA B:GLY93 3.4 14.6 1.0
CAR A:3GS502 3.6 19.9 1.0
CAG A:3GS502 3.6 18.5 1.0
CG B:MET91 3.6 15.8 1.0
CD2 A:TRP64 3.8 17.6 1.0
SD B:MET91 3.9 17.2 1.0
CZ3 A:TRP64 4.0 18.0 1.0
CAI A:3GS502 4.0 19.4 1.0
CG A:TRP64 4.1 17.3 1.0
CB A:TRP64 4.1 16.1 1.0
CA B:MET91 4.1 15.3 1.0
O B:GLY93 4.1 15.2 1.0
N B:PHE92 4.2 14.7 1.0
C B:MET91 4.3 15.3 1.0
C B:GLY93 4.3 15.1 1.0
C B:PHE92 4.5 14.5 1.0
OAN A:3GS502 4.6 21.0 1.0
CE2 A:TRP64 4.7 18.1 1.0
CAV A:3GS502 4.7 20.8 1.0
CH2 A:TRP64 4.9 18.5 1.0
CA B:PHE92 4.9 14.5 1.0
CG A:PRO24 5.0 16.9 1.0

Fluorine binding site 2 out of 2 in 4w1v

Go back to Fluorine Binding Sites List in 4w1v
Fluorine binding site 2 out of 2 in the Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor


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 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Thiazole Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:19.9
occ:1.00
 FAF B:3GS502 0.0 19.9 1.0
CAQ B:3GS502 1.4 19.6 1.0
CAJ B:3GS502 2.4 19.7 1.0
CAH B:3GS502 2.4 19.1 1.0
N A:GLY93 3.1 16.2 1.0
CE A:MET91 3.1 20.2 1.0
CB A:MET91 3.2 18.3 1.0
CA A:GLY93 3.2 16.1 1.0
CE3 B:TRP64 3.5 18.5 1.0
CG A:MET91 3.6 19.1 1.0
CAR B:3GS502 3.7 20.0 1.0
CAG B:3GS502 3.7 18.9 1.0
CD2 B:TRP64 3.9 17.9 1.0
SD A:MET91 3.9 22.5 1.0
O A:GLY93 4.0 16.6 1.0
N A:PHE92 4.1 16.0 1.0
CZ3 B:TRP64 4.1 18.9 1.0
CAI B:3GS502 4.1 19.6 1.0
C A:MET91 4.1 16.7 1.0
CA A:MET91 4.1 17.2 1.0
C A:GLY93 4.1 16.5 1.0
C A:PHE92 4.3 15.7 1.0
CG B:TRP64 4.3 17.7 1.0
CB B:TRP64 4.3 17.2 1.0
CAB B:3GS502 4.7 21.4 1.0
O A:MET91 4.7 17.1 1.0
OAN B:3GS502 4.8 22.4 1.0
CE2 B:TRP64 4.8 18.3 1.0
CA A:PHE92 4.8 15.4 1.0
CAV B:3GS502 4.8 20.6 1.0
CG B:PRO24 4.8 17.2 1.0
CH2 B:TRP64 4.9 18.4 1.0
CD B:ARG400 5.0 33.6 1.0
O A:HOH636 5.0 11.0 1.0

Reference:

S.W.Park, D.E.Casalena, D.J.Wilson, R.Dai, P.P.Nag, F.Liu, J.P.Boyce, J.A.Bittker, S.L.Schreiber, B.C.Finzel, D.Schnappinger, C.C.Aldrich. Target-Based Identification of Whole-Cell Active Inhibitors of Biotin Biosynthesis in Mycobacterium Tuberculosis. Chem.Biol. V. 22 76 2015.
ISSN: ISSN 1074-5521
PubMed: 25556942
DOI: 10.1016/J.CHEMBIOL.2014.11.012
Page generated: Thu Aug 1 06:18:42 2024

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