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Fluorine in PDB 6csc: Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate

Enzymatic activity of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate

All present enzymatic activity of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate:
4.1.3.7;

Protein crystallography data

The structure of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate, PDB code: 6csc was solved by K.C.Usher, S.J.Remington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.25
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 110.370, 100.210, 87.840, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / n/a

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate (pdb code 6csc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate, PDB code: 6csc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6csc

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Fluorine binding site 1 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:0.0
occ:0.50
 F1I A:COF700 0.0 0.0 0.5
C3I A:COF700 1.4 1.0 0.5
F2I A:COF700 2.2 1.0 0.5
F3I A:COF700 2.2 0.0 0.5
C2I A:COF700 2.4 74.6 0.5
O A:LEU273 2.5 8.6 1.0
CD2 B:LEU419 3.0 3.0 1.0
O1I A:COF700 3.1 1.0 0.5
S1P A:COF700 3.1 47.9 0.5
CDP A:COF700 3.2 3.9 1.0
C1I A:COF700 3.3 1.0 0.5
CEP A:COF700 3.5 3.8 1.0
C A:LEU273 3.6 11.1 1.0
CD1 B:LEU419 3.8 2.5 1.0
CBP A:COF700 4.0 20.4 1.0
CG B:LEU419 4.0 4.7 1.0
CB A:LEU273 4.4 18.8 1.0
O A:HOH751 4.4 1.0 1.0
N A:HIS274 4.5 11.9 1.0
O3 A:CIT701 4.5 6.6 1.0
CA A:HIS274 4.5 8.8 1.0
CCP A:COF700 4.5 19.8 1.0
CA A:LEU273 4.5 11.7 1.0
CB B:LEU419 4.8 1.0 1.0
C2P A:COF700 4.9 31.0 0.5
ND1 A:HIS274 4.9 7.5 1.0
CB A:HIS274 5.0 1.0 1.0

Fluorine binding site 2 out of 12 in 6csc

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Fluorine binding site 2 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:27.0
occ:0.50
 F1I A:COF700 0.0 27.0 0.5
C3I A:COF700 1.4 22.8 0.5
F2I A:COF700 2.2 22.6 0.5
F3I A:COF700 2.3 0.0 0.5
C2I A:COF700 2.4 12.1 0.5
O1I A:COF700 2.6 0.0 0.5
CD1 A:TRP284 3.1 16.6 1.0
NE1 A:TRP284 3.4 19.4 1.0
O A:VAL314 3.4 19.9 1.0
C1I A:COF700 3.8 81.5 0.5
CD A:PRO316 3.8 8.4 1.0
CG2 A:THR308 4.0 5.2 1.0
CG A:TRP284 4.0 15.7 1.0
NH2 A:ARG313 4.1 0.0 1.0
CG A:PRO316 4.2 12.3 1.0
CE2 A:TRP284 4.3 18.1 1.0
NE A:ARG313 4.4 0.0 1.0
CB A:ARG313 4.4 11.4 1.0
CZ A:ARG313 4.4 0.0 1.0
C A:VAL314 4.6 9.2 1.0
S1P A:COF700 4.6 7.8 0.5
CD2 A:TRP284 4.7 15.4 1.0
CB A:TRP284 4.7 9.1 1.0
CG A:ARG313 4.9 19.9 1.0
C2P A:COF700 4.9 22.1 0.5
N A:PRO316 5.0 17.5 1.0

Fluorine binding site 3 out of 12 in 6csc

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Fluorine binding site 3 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:1.0
occ:0.50
 F2I A:COF700 0.0 1.0 0.5
C3I A:COF700 1.4 1.0 0.5
F3I A:COF700 2.2 0.0 0.5
F1I A:COF700 2.2 0.0 0.5
C2I A:COF700 2.5 74.6 0.5
O3 A:CIT701 2.5 6.6 1.0
O A:LEU273 2.8 8.6 1.0
ND1 A:HIS274 2.9 7.5 1.0
C1I A:COF700 3.1 1.0 0.5
S1P A:COF700 3.3 47.9 0.5
CA A:HIS274 3.3 8.8 1.0
C5 A:CIT701 3.4 46.8 1.0
O1I A:COF700 3.4 1.0 0.5
C2 A:CIT701 3.5 1.0 1.0
O A:HOH751 3.6 1.0 1.0
CG A:HIS274 3.6 1.7 1.0
CB A:HIS274 3.7 1.0 1.0
C A:LEU273 3.7 11.1 1.0
CE1 A:HIS274 3.9 7.2 1.0
N A:HIS274 4.0 11.9 1.0
O4 A:CIT701 4.1 11.9 1.0
C A:HIS274 4.1 7.8 1.0
C4 A:CIT701 4.2 1.0 1.0
O1 A:CIT701 4.4 10.9 1.0
C3 A:CIT701 4.4 10.4 1.0
C1 A:CIT701 4.5 29.1 1.0
C2P A:COF700 4.5 31.0 0.5
O A:HIS274 4.5 3.2 1.0
CD2 B:LEU419 4.5 3.0 1.0
CD2 A:HIS274 4.7 7.6 1.0
CDP A:COF700 4.8 3.9 1.0
NE2 A:HIS274 4.8 8.3 1.0
CD1 B:LEU419 4.9 2.5 1.0
N A:GLY275 4.9 1.4 1.0

Fluorine binding site 4 out of 12 in 6csc

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Fluorine binding site 4 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:22.6
occ:0.50
 F2I A:COF700 0.0 22.6 0.5
C3I A:COF700 1.4 22.8 0.5
F1I A:COF700 2.2 27.0 0.5
F3I A:COF700 2.3 0.0 0.5
C2I A:COF700 2.4 12.1 0.5
CG A:PRO316 3.0 12.3 1.0
S1P A:COF700 3.1 7.8 0.5
C1I A:COF700 3.1 81.5 0.5
O1I A:COF700 3.3 0.0 0.5
CD A:PRO316 3.4 8.4 1.0
CB A:PRO316 3.5 19.6 1.0
C2P A:COF700 3.6 22.1 0.5
CD1 A:TRP284 3.7 16.6 1.0
CG A:TRP284 4.0 15.7 1.0
CB A:TRP284 4.0 9.1 1.0
O A:VAL314 4.0 19.9 1.0
C3P A:COF700 4.3 3.2 0.5
N A:PRO316 4.3 17.5 1.0
O A:GLU280 4.4 23.6 1.0
CB A:GLU280 4.4 16.9 1.0
NE1 A:TRP284 4.5 19.4 1.0
CA A:PRO316 4.5 22.2 1.0
C A:GLU280 4.8 6.6 1.0
CD2 A:TRP284 4.8 15.4 1.0

Fluorine binding site 5 out of 12 in 6csc

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Fluorine binding site 5 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:0.0
occ:0.50
 F3I A:COF700 0.0 0.0 0.5
C3I A:COF700 1.4 1.0 0.5
F2I A:COF700 2.2 1.0 0.5
F1I A:COF700 2.2 0.0 0.5
C2I A:COF700 2.3 74.6 0.5
O1I A:COF700 2.3 1.0 0.5
O A:HOH751 2.5 1.0 1.0
CD2 B:LEU419 3.0 3.0 1.0
O1 A:CIT701 3.1 10.9 1.0
C2 A:CIT701 3.5 1.0 1.0
C1I A:COF700 3.7 1.0 0.5
C1 A:CIT701 3.8 29.1 1.0
CG B:ARG421 4.1 1.0 1.0
CG B:LEU419 4.2 4.7 1.0
ND1 A:HIS274 4.2 7.5 1.0
O A:LEU273 4.3 8.6 1.0
CD1 B:LEU419 4.3 2.5 1.0
O3 A:CIT701 4.4 6.6 1.0
S1P A:COF700 4.5 47.9 0.5
CDP A:COF700 4.6 3.9 1.0
CE1 A:HIS274 4.7 7.2 1.0
CB A:ALA321 4.8 2.4 1.0
C5 A:CIT701 4.9 46.8 1.0
CG A:HIS274 4.9 1.7 1.0
C3 A:CIT701 4.9 10.4 1.0
O2 A:CIT701 5.0 8.6 1.0
NE B:ARG421 5.0 8.0 1.0

Fluorine binding site 6 out of 12 in 6csc

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Fluorine binding site 6 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F700

b:0.0
occ:0.50
 F3I A:COF700 0.0 0.0 0.5
C3I A:COF700 1.4 22.8 0.5
F2I A:COF700 2.3 22.6 0.5
F1I A:COF700 2.3 27.0 0.5
C2I A:COF700 2.4 12.1 0.5
C1I A:COF700 3.0 81.5 0.5
O1I A:COF700 3.4 0.0 0.5
CD1 A:TRP284 3.6 16.6 1.0
S1P A:COF700 3.9 7.8 0.5
NH2 A:ARG313 4.3 0.0 1.0
CG A:TRP284 4.4 15.7 1.0
CB A:TRP284 4.4 9.1 1.0
NE1 A:TRP284 4.6 19.4 1.0
NE A:ARG313 4.7 0.0 1.0
C2P A:COF700 4.9 22.1 0.5
CZ A:ARG313 4.9 0.0 1.0

Fluorine binding site 7 out of 12 in 6csc

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Fluorine binding site 7 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:8.6
occ:0.50
 F1I B:COF700 0.0 8.6 0.5
C3I B:COF700 1.4 0.0 0.5
F2I B:COF700 2.2 74.5 0.5
F3I B:COF700 2.2 0.0 0.5
C2I B:COF700 2.5 0.0 0.5
O2 B:CIT701 2.7 5.7 1.0
O1I B:COF700 3.1 7.1 0.5
N B:ALA321 3.3 10.5 1.0
CB B:ALA321 3.3 15.9 1.0
C1 B:CIT701 3.3 29.6 1.0
CE1 B:HIS320 3.5 11.8 1.0
NE2 B:HIS320 3.5 14.6 1.0
C2 B:CIT701 3.6 1.0 1.0
ND1 B:HIS320 3.7 11.3 1.0
C1I B:COF700 3.8 0.0 0.5
CD2 B:HIS320 3.8 11.7 1.0
CG B:HIS320 3.9 9.6 1.0
CA B:ALA321 3.9 11.4 1.0
O B:HOH762 4.2 11.7 1.0
O1 B:CIT701 4.3 5.8 1.0
CD2 A:LEU419 4.3 1.0 1.0
C B:HIS320 4.3 12.8 1.0
CDP B:COF700 4.4 1.0 1.0
CA B:HIS320 4.4 7.3 1.0
NE A:ARG421 4.5 1.0 1.0
CG A:ARG421 4.6 1.0 1.0
O7 B:CIT701 4.8 1.0 1.0
CB B:HIS320 4.8 5.6 1.0
CCP B:COF700 4.9 16.3 1.0
C3 B:CIT701 4.9 11.4 1.0
N B:VAL322 4.9 15.9 1.0
CD A:ARG421 4.9 9.0 1.0
O4 B:CIT701 5.0 26.0 1.0

Fluorine binding site 8 out of 12 in 6csc

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Fluorine binding site 8 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:35.9
occ:0.50
 F1I B:COF700 0.0 35.9 0.5
C3I B:COF700 1.4 0.0 0.5
F2I B:COF700 2.3 0.0 0.5
F3I B:COF700 2.3 54.0 0.5
C2I B:COF700 2.4 0.0 0.5
O1I B:COF700 3.0 43.7 0.5
C1I B:COF700 3.5 26.5 0.5
S1P B:COF700 3.9 17.4 0.5
O A:ALA159 4.2 17.9 1.0
O A:TYR158 4.2 12.7 1.0
CA A:GLY161 4.5 24.4 1.0
N A:GLY161 4.7 27.8 1.0
CE1 A:TYR158 4.7 1.0 1.0
C A:ALA159 4.8 21.5 1.0

Fluorine binding site 9 out of 12 in 6csc

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Fluorine binding site 9 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:74.5
occ:0.50
 F2I B:COF700 0.0 74.5 0.5
C3I B:COF700 1.4 0.0 0.5
F1I B:COF700 2.2 8.6 0.5
F3I B:COF700 2.2 0.0 0.5
C2I B:COF700 2.4 0.0 0.5
C1I B:COF700 2.7 0.0 0.5
CDP B:COF700 2.7 1.0 1.0
CA B:HIS320 3.0 7.3 1.0
N B:ALA321 3.2 10.5 1.0
CD2 B:HIS320 3.3 11.7 1.0
CG B:HIS320 3.4 9.6 1.0
O1I B:COF700 3.6 7.1 0.5
C B:HIS320 3.6 12.8 1.0
CB B:HIS320 3.7 5.6 1.0
S1P B:COF700 3.8 40.1 0.5
O B:GLY319 3.9 8.3 1.0
N B:HIS320 3.9 13.8 1.0
NE2 B:HIS320 3.9 14.6 1.0
CBP B:COF700 3.9 23.4 1.0
CCP B:COF700 4.0 16.3 1.0
ND1 B:HIS320 4.0 11.3 1.0
C B:GLY319 4.2 7.9 1.0
CE1 B:HIS320 4.2 11.8 1.0
O4 B:CIT701 4.4 26.0 1.0
CA B:ALA321 4.4 11.4 1.0
OD1 B:ASN373 4.4 24.1 1.0
CB B:ALA321 4.5 15.9 1.0
OAP B:COF700 4.7 10.8 1.0
C2 B:CIT701 4.7 1.0 1.0
O2 B:CIT701 4.7 5.7 1.0
O B:HIS320 4.7 16.4 1.0
C2P B:COF700 4.8 58.7 0.5
O3 B:CIT701 4.8 22.3 1.0
CEP B:COF700 4.9 21.6 1.0
C1 B:CIT701 4.9 29.6 1.0
C5 B:CIT701 4.9 20.3 1.0
CAP B:COF700 4.9 9.1 1.0

Fluorine binding site 10 out of 12 in 6csc

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Fluorine binding site 10 out of 12 in the Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Chicken Citrate Synthase Complex with Trifluoroacetonyl-Coa and Citrate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F700

b:0.0
occ:0.50
 F2I B:COF700 0.0 0.0 0.5
C3I B:COF700 1.4 0.0 0.5
F3I B:COF700 2.3 54.0 0.5
F1I B:COF700 2.3 35.9 0.5
C2I B:COF700 2.4 0.0 0.5
C1I B:COF700 2.7 26.5 0.5
S1P B:COF700 3.5 17.4 0.5
O1I B:COF700 3.6 43.7 0.5
CB B:ARG313 3.9 36.0 1.0
NE B:ARG313 4.0 0.0 1.0
CD B:ARG313 4.3 0.0 1.0
O B:VAL314 4.5 25.6 1.0
C2P B:COF700 4.6 16.7 0.5
CG B:ARG313 4.7 66.8 1.0
OH A:TYR158 4.8 22.3 1.0
N B:VAL314 4.9 51.5 1.0
CA B:ARG313 5.0 43.5 1.0
CZ B:ARG313 5.0 0.0 1.0

Reference:

K.C.Usher, B.Branchaud, S.J.Remington. Trifluoroacetonyl Coenzyme A, An Inhibitor of Citrate Synthase, Binds in A Combination of Productive and Nonproductive Modes To Be Published.
Page generated: Thu Aug 1 18:40:25 2024

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