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Fluorine in PDB 1td7: Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution

Enzymatic activity of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution

All present enzymatic activity of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution:
3.1.1.4;

Protein crystallography data

The structure of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution, PDB code: 1td7 was solved by T.Jabeen, N.Singh, R.K.Singh, S.Sharma, M.Perbandt, C.Betzel, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.50
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 42.356, 42.356, 64.958, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 24.2

Other elements in 1td7:

The structure of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution (pdb code 1td7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution, PDB code: 1td7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1td7

Go back to Fluorine Binding Sites List in 1td7
Fluorine binding site 1 out of 3 in the Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:84.5
occ:1.00
F3 A:NFL2001 0.0 84.5 1.0
C15 A:NFL2001 1.3 84.0 1.0
F1 A:NFL2001 2.1 85.5 1.0
F2 A:NFL2001 2.2 85.0 1.0
C9 A:NFL2001 2.4 81.5 1.0
C10 A:NFL2001 2.8 79.8 1.0
NZ A:LYS6 3.3 39.1 1.0
C14 A:NFL2001 3.6 80.0 1.0
O A:HOH2100 3.9 36.4 1.0
CD2 A:LEU2 4.0 35.6 1.0
C11 A:NFL2001 4.2 78.6 1.0
CE A:LYS6 4.3 37.2 1.0
O A:HOH2099 4.5 54.5 1.0
C13 A:NFL2001 4.7 79.4 1.0
N1 A:NFL2001 4.8 74.5 1.0
CG A:LEU2 4.9 32.2 1.0
C12 A:NFL2001 5.0 78.8 1.0

Fluorine binding site 2 out of 3 in 1td7

Go back to Fluorine Binding Sites List in 1td7
Fluorine binding site 2 out of 3 in the Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:85.5
occ:1.00
F1 A:NFL2001 0.0 85.5 1.0
C15 A:NFL2001 1.3 84.0 1.0
F2 A:NFL2001 2.1 85.0 1.0
F3 A:NFL2001 2.1 84.5 1.0
C9 A:NFL2001 2.2 81.5 1.0
C14 A:NFL2001 2.7 80.0 1.0
O A:HOH2100 3.0 36.4 1.0
C10 A:NFL2001 3.3 79.8 1.0
C13 A:NFL2001 4.0 79.4 1.0
O A:HOH2099 4.4 54.5 1.0
C11 A:NFL2001 4.5 78.6 1.0
C12 A:NFL2001 4.7 78.8 1.0
CD2 A:LEU2 5.0 35.6 1.0

Fluorine binding site 3 out of 3 in 1td7

Go back to Fluorine Binding Sites List in 1td7
Fluorine binding site 3 out of 3 in the Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Interactions of A Specific Non-Steroidal Anti-Inflammatory Drug (Nsaid) with Group I Phospholipase A2 (PLA2): Crystal Structure of the Complex Formed Between PLA2 and Niflumic Acid at 2.5 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:85.0
occ:1.00
F2 A:NFL2001 0.0 85.0 1.0
C15 A:NFL2001 1.3 84.0 1.0
F1 A:NFL2001 2.1 85.5 1.0
F3 A:NFL2001 2.2 84.5 1.0
C9 A:NFL2001 2.4 81.5 1.0
O A:HOH2099 2.8 54.5 1.0
C14 A:NFL2001 2.9 80.0 1.0
CD2 A:LEU2 3.4 35.6 1.0
O A:HOH2100 3.6 36.4 1.0
C10 A:NFL2001 3.6 79.8 1.0
C13 A:NFL2001 4.2 79.4 1.0
NZ A:LYS6 4.7 39.1 1.0
CG A:LEU2 4.8 32.2 1.0
C11 A:NFL2001 4.8 78.6 1.0
C12 A:NFL2001 5.0 78.8 1.0

Reference:

T.Jabeen, N.Singh, R.K.Singh, S.Sharma, R.K.Somvanshi, S.Dey, T.P.Singh. Non-Steroidal Anti-Inflammatory Drugs As Potent Inhibitors of Phospholipase A2: Structure of the Complex of Phospholipase A2 with Niflumic Acid at 2.5 Angstroms Resolution. Acta Crystallogr.,Sect.D V. 61 1579 2005.
ISSN: ISSN 0907-4449
PubMed: 16301791
DOI: 10.1107/S0907444905029604
Page generated: Wed Jul 31 12:57:04 2024

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