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Fluorine in PDB 4xew: Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Hts Lead Compound

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

All present enzymatic activity of Crystal Structure of 7,8-Diaminopelargonic Acid Synthase (Bioa) From Mycobacterium Tuberculosis, Complexed with A Hts Lead Compound:
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 Hts Lead Compound, PDB code: 4xew 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) 101.63 / 2.47
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.755, 66.153, 203.261, 90.00, 90.00, 90.00
R / Rfree (%) 16.5 / 22

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 Hts Lead Compound (pdb code 4xew). 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 Hts Lead Compound, PDB code: 4xew:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4xew

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


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 Hts Lead Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:28.4
occ:1.00
 FAB A:40N502 0.0 28.4 1.0
CAN A:40N502 1.5 26.8 1.0
CAE A:40N502 2.5 26.8 1.0
CAR A:40N502 2.5 27.6 1.0
NAK A:40N502 2.8 27.5 1.0
CAO A:40N502 2.9 28.3 1.0
O A:HOH641 3.0 15.8 1.0
CZ2 A:TRP64 3.4 21.3 1.0
CB A:ALA226 3.4 17.4 1.0
CZ A:TYR157 3.6 14.4 1.0
CE2 A:TYR157 3.8 14.4 1.0
CAC A:40N502 3.8 26.0 1.0
OH A:TYR157 3.8 14.4 1.0
CAF A:40N502 3.8 26.5 1.0
CAT A:40N502 3.9 28.5 1.0
CE1 A:TYR157 4.0 14.6 1.0
CAG A:40N502 4.0 28.3 1.0
CH2 A:TRP64 4.1 22.4 1.0
O A:HOH670 4.3 23.8 1.0
CAD A:40N502 4.3 26.1 1.0
CD2 A:TYR157 4.3 14.3 1.0
CE2 A:TRP64 4.4 21.4 1.0
CD1 A:TYR157 4.5 14.4 1.0
CAH A:40N502 4.6 27.3 1.0
CG A:TYR157 4.7 14.7 1.0
CA A:ALA226 4.8 17.4 1.0
CE2 A:PHE402 4.8 30.0 1.0
NE1 A:TRP64 4.8 20.2 1.0
CE2 A:TYR25 4.8 20.1 1.0
CZ A:PHE402 4.8 30.4 1.0
CAU A:40N502 4.9 29.0 1.0
CAS A:40N502 4.9 29.4 1.0

Fluorine binding site 2 out of 2 in 4xew

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


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 Hts Lead Compound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:19.9
occ:1.00
 FAB B:40N502 0.0 19.9 1.0
CAN B:40N502 1.5 20.3 1.0
CAR B:40N502 2.5 20.7 1.0
CAE B:40N502 2.5 20.1 1.0
NAK B:40N502 2.7 21.5 1.0
CAO B:40N502 2.8 21.2 1.0
O B:HOH623 3.1 12.8 1.0
CB B:ALA226 3.3 17.4 1.0
CZ2 B:TRP64 3.4 23.4 1.0
CZ B:TYR157 3.7 14.8 1.0
CAF B:40N502 3.8 20.5 1.0
CAC B:40N502 3.8 19.7 1.0
CE2 B:TYR157 3.9 14.4 1.0
CAT B:40N502 3.9 20.5 1.0
OH B:TYR157 3.9 14.6 1.0
CAG B:40N502 4.0 22.1 1.0
CE1 B:TYR157 4.0 14.9 1.0
CH2 B:TRP64 4.0 24.2 1.0
O B:HOH667 4.2 12.1 1.0
CAD B:40N502 4.3 19.9 1.0
CD2 B:TYR157 4.3 14.9 1.0
CD1 B:TYR157 4.4 14.9 1.0
CE2 B:TRP64 4.5 23.4 1.0
CAH B:40N502 4.6 20.5 1.0
CG B:TYR157 4.6 14.9 1.0
CA B:ALA226 4.7 18.4 1.0
CAU B:40N502 4.8 21.5 1.0
CE2 B:TYR25 4.8 17.5 1.0
CAS B:40N502 4.8 21.9 1.0
NE1 B:TRP64 5.0 23.9 1.0
O B:ALA226 5.0 22.5 1.0

Reference:

R.Dai, T.W.Geders, F.Liu, S.W.Park, D.Schnappinger, C.C.Aldrich, B.C.Finzel. Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium Tuberculosis Bioa. J.Med.Chem. V. 58 5208 2015.
ISSN: ISSN 0022-2623
PubMed: 26068403
DOI: 10.1021/ACS.JMEDCHEM.5B00092
Page generated: Sun Dec 13 12:14:58 2020

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