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 / R_free (%)*	19.3 / 24.2

Other elements in 1td7:

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

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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

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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

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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

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