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Fluorine in PDB 7fyq: Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid

Protein crystallography data

The structure of Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid, PDB code: 7fyq was solved by A.Ehler, J.Benz, U.Obst, R.Masciadri, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.40 / 1.12
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 32.571, 54.06, 74.811, 90, 90, 90
R / Rfree (%) 13.5 / 15.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid (pdb code 7fyq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid, PDB code: 7fyq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7fyq

Go back to Fluorine Binding Sites List in 7fyq
Fluorine binding site 1 out of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid


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 Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:21.5
occ:0.50
 F14 A:W9B201 0.0 21.5 0.5
F14 A:W9B201 0.2 26.2 0.5
C3 A:W9B201 1.3 19.3 0.5
C3 A:W9B201 1.3 18.3 0.5
F16 A:W9B201 2.0 29.7 0.5
F15 A:W9B201 2.1 19.8 0.5
F16 A:W9B201 2.1 26.9 0.5
F15 A:W9B201 2.1 19.6 0.5
C1 A:W9B201 2.3 16.2 0.5
C1 A:W9B201 2.5 16.9 0.5
O13 A:W9B201 2.7 19.7 0.5
O13 A:W9B201 2.8 19.5 0.5
O A:HOH462 2.9 37.5 1.0
C2 A:W9B201 2.9 15.5 0.5
C2 A:W9B201 3.1 16.1 0.5
O17 A:W9B201 3.5 22.0 0.5
C4 A:W9B201 3.5 14.3 0.5
NH2 A:ARG106 3.6 22.1 1.0
O A:HOH422 3.6 31.2 1.0
O A:HOH317 3.6 26.2 1.0
C8 A:W9B201 3.6 18.7 0.5
C8 A:W9B201 3.7 19.7 0.5
C6 A:W9B201 3.7 16.0 0.5
C6 A:W9B201 3.7 13.3 0.5
O A:HOH459 3.8 25.8 1.0
C4 A:W9B201 3.8 15.8 0.5
O A:HOH399 3.9 29.8 1.0
O17 A:W9B201 4.1 20.8 0.5
O18 A:W9B201 4.3 18.0 0.5
O18 A:W9B201 4.3 16.8 0.5
O12 A:W9B201 4.4 22.1 0.5
O12 A:W9B201 4.5 22.9 0.5
CD1 A:ILE104 4.5 17.8 0.5
O A:HOH408 4.6 29.4 1.0
CZ A:ARG106 4.6 18.8 1.0
C5 A:W9B201 4.7 15.1 0.5
C7 A:W9B201 4.8 12.2 0.5
C7 A:W9B201 4.8 14.8 0.5
C5 A:W9B201 4.9 14.9 0.5

Fluorine binding site 2 out of 6 in 7fyq

Go back to Fluorine Binding Sites List in 7fyq
Fluorine binding site 2 out of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid


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 Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:26.2
occ:0.50
 F14 A:W9B201 0.0 26.2 0.5
F14 A:W9B201 0.2 21.5 0.5
C3 A:W9B201 1.3 19.3 0.5
C3 A:W9B201 1.4 18.3 0.5
F16 A:W9B201 2.1 29.7 0.5
F15 A:W9B201 2.2 19.8 0.5
C1 A:W9B201 2.2 16.2 0.5
F15 A:W9B201 2.2 19.6 0.5
F16 A:W9B201 2.3 26.9 0.5
C1 A:W9B201 2.3 16.9 0.5
O13 A:W9B201 2.6 19.7 0.5
O13 A:W9B201 2.6 19.5 0.5
C2 A:W9B201 2.7 15.5 0.5
C2 A:W9B201 2.9 16.1 0.5
O A:HOH462 2.9 37.5 1.0
O17 A:W9B201 3.3 22.0 0.5
C4 A:W9B201 3.3 14.3 0.5
C6 A:W9B201 3.5 16.0 0.5
C8 A:W9B201 3.6 18.7 0.5
C6 A:W9B201 3.6 13.3 0.5
C8 A:W9B201 3.6 19.7 0.5
O A:HOH317 3.7 26.2 1.0
O A:HOH459 3.7 25.8 1.0
C4 A:W9B201 3.7 15.8 0.5
NH2 A:ARG106 3.8 22.1 1.0
O A:HOH422 3.8 31.2 1.0
O A:HOH399 3.9 29.8 1.0
O17 A:W9B201 4.0 20.8 0.5
O18 A:W9B201 4.3 18.0 0.5
O18 A:W9B201 4.3 16.8 0.5
O12 A:W9B201 4.4 22.1 0.5
O12 A:W9B201 4.4 22.9 0.5
O A:HOH408 4.4 29.4 1.0
CD1 A:ILE104 4.4 17.8 0.5
C5 A:W9B201 4.5 15.1 0.5
C7 A:W9B201 4.6 12.2 0.5
C7 A:W9B201 4.6 14.8 0.5
C5 A:W9B201 4.7 14.9 0.5
CZ A:ARG106 4.8 18.8 1.0
C9 A:W9B201 5.0 12.2 0.5

Fluorine binding site 3 out of 6 in 7fyq

Go back to Fluorine Binding Sites List in 7fyq
Fluorine binding site 3 out of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:19.6
occ:0.50
 F15 A:W9B201 0.0 19.6 0.5
F15 A:W9B201 0.1 19.8 0.5
C3 A:W9B201 1.3 18.3 0.5
C3 A:W9B201 1.4 19.3 0.5
F16 A:W9B201 2.1 29.7 0.5
F16 A:W9B201 2.1 26.9 0.5
F14 A:W9B201 2.1 21.5 0.5
F14 A:W9B201 2.2 26.2 0.5
C1 A:W9B201 2.4 16.2 0.5
C1 A:W9B201 2.5 16.9 0.5
O17 A:W9B201 2.6 20.8 0.5
O18 A:W9B201 2.9 18.0 0.5
C8 A:W9B201 2.9 18.7 0.5
C2 A:W9B201 2.9 15.5 0.5
O18 A:W9B201 2.9 16.8 0.5
C8 A:W9B201 3.0 19.7 0.5
C6 A:W9B201 3.0 13.3 0.5
C2 A:W9B201 3.0 16.1 0.5
O A:HOH383 3.1 17.1 1.0
C4 A:W9B201 3.1 15.8 0.5
O A:HOH422 3.2 31.2 1.0
O13 A:W9B201 3.6 19.7 0.5
O13 A:W9B201 3.6 19.5 0.5
OH A:TYR128 3.7 12.7 1.0
O A:HOH462 3.7 37.5 1.0
O A:HOH459 4.1 25.8 1.0
O12 A:W9B201 4.1 22.1 0.5
O12 A:W9B201 4.1 22.9 0.5
OG A:SER53 4.1 20.7 1.0
C4 A:W9B201 4.2 14.3 0.5
C7 A:W9B201 4.2 12.2 0.5
C6 A:W9B201 4.3 16.0 0.5
CE A:MET40 4.3 24.5 1.0
C5 A:W9B201 4.3 14.9 0.5
C19 A:W9B201 4.4 16.4 0.5
C23 A:W9B201 4.4 16.5 0.5
NH2 A:ARG106 4.5 22.1 1.0
CB A:SER53 4.6 17.6 1.0
O17 A:W9B201 4.7 22.0 0.5
CZ A:TYR128 4.8 11.2 1.0
C11 A:W9B201 4.9 13.7 0.5
C10 A:W9B201 4.9 15.4 0.5

Fluorine binding site 4 out of 6 in 7fyq

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Fluorine binding site 4 out of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:19.8
occ:0.50
 F15 A:W9B201 0.0 19.8 0.5
F15 A:W9B201 0.1 19.6 0.5
C3 A:W9B201 1.3 18.3 0.5
C3 A:W9B201 1.3 19.3 0.5
F14 A:W9B201 2.1 21.5 0.5
F16 A:W9B201 2.1 29.7 0.5
F16 A:W9B201 2.1 26.9 0.5
F14 A:W9B201 2.2 26.2 0.5
C1 A:W9B201 2.3 16.2 0.5
C1 A:W9B201 2.4 16.9 0.5
O17 A:W9B201 2.6 20.8 0.5
C2 A:W9B201 2.8 15.5 0.5
O18 A:W9B201 2.9 18.0 0.5
C8 A:W9B201 2.9 18.7 0.5
C8 A:W9B201 2.9 19.7 0.5
C6 A:W9B201 2.9 13.3 0.5
O18 A:W9B201 2.9 16.8 0.5
C2 A:W9B201 3.0 16.1 0.5
C4 A:W9B201 3.0 15.8 0.5
O A:HOH383 3.1 17.1 1.0
O A:HOH422 3.2 31.2 1.0
O13 A:W9B201 3.5 19.7 0.5
O13 A:W9B201 3.6 19.5 0.5
O A:HOH462 3.6 37.5 1.0
OH A:TYR128 3.7 12.7 1.0
O A:HOH459 4.0 25.8 1.0
O12 A:W9B201 4.0 22.1 0.5
O12 A:W9B201 4.1 22.9 0.5
C4 A:W9B201 4.1 14.3 0.5
C7 A:W9B201 4.1 12.2 0.5
OG A:SER53 4.1 20.7 1.0
C6 A:W9B201 4.2 16.0 0.5
C5 A:W9B201 4.2 14.9 0.5
CE A:MET40 4.3 24.5 1.0
C19 A:W9B201 4.4 16.4 0.5
C23 A:W9B201 4.4 16.5 0.5
NH2 A:ARG106 4.5 22.1 1.0
CB A:SER53 4.6 17.6 1.0
O17 A:W9B201 4.6 22.0 0.5
CZ A:TYR128 4.9 11.2 1.0
C11 A:W9B201 4.9 13.7 0.5
C10 A:W9B201 4.9 15.4 0.5

Fluorine binding site 5 out of 6 in 7fyq

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Fluorine binding site 5 out of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:26.9
occ:0.50
 F16 A:W9B201 0.0 26.9 0.5
F16 A:W9B201 0.2 29.7 0.5
C3 A:W9B201 1.3 18.3 0.5
C3 A:W9B201 1.5 19.3 0.5
F14 A:W9B201 2.1 21.5 0.5
F15 A:W9B201 2.1 19.8 0.5
F15 A:W9B201 2.1 19.6 0.5
F14 A:W9B201 2.3 26.2 0.5
C1 A:W9B201 2.4 16.2 0.5
C1 A:W9B201 2.5 16.9 0.5
C8 A:W9B201 2.8 18.7 0.5
C8 A:W9B201 2.8 19.7 0.5
O13 A:W9B201 2.8 19.7 0.5
O13 A:W9B201 3.0 19.5 0.5
O18 A:W9B201 3.3 18.0 0.5
O18 A:W9B201 3.3 16.8 0.5
O12 A:W9B201 3.3 22.1 0.5
O12 A:W9B201 3.4 22.9 0.5
NH2 A:ARG106 3.4 22.1 1.0
O A:HOH422 3.7 31.2 1.0
CE A:MET40 3.7 24.5 1.0
C2 A:W9B201 3.7 15.5 0.5
CG1 A:VAL115 3.8 13.9 1.0
C2 A:W9B201 3.9 16.1 0.5
CZ A:ARG106 4.1 18.8 1.0
O17 A:W9B201 4.3 20.8 0.5
OH A:TYR128 4.3 12.7 1.0
O A:HOH317 4.4 26.2 1.0
C6 A:W9B201 4.4 13.3 0.5
NE A:ARG106 4.5 18.5 1.0
CG2 A:ILE104 4.5 12.0 0.5
CG2 A:ILE104 4.5 12.0 0.5
C4 A:W9B201 4.5 15.8 0.5
CG2 A:VAL115 4.6 13.1 1.0
O A:HOH383 4.6 17.1 1.0
O A:HOH462 4.6 37.5 1.0
O17 A:W9B201 4.6 22.0 0.5
CB A:VAL115 4.7 11.8 1.0
C4 A:W9B201 4.7 14.3 0.5
C6 A:W9B201 4.8 16.0 0.5
NH1 A:ARG106 5.0 18.2 1.0

Fluorine binding site 6 out of 6 in 7fyq

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Fluorine binding site 6 out of 6 in the Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human FABP4 in Complex with 2-(3,5-Ditert-Butyl- 2-Hydroxyphenyl)-3,3,3-Trifluoro-2-Hydroxypropanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:29.7
occ:0.50
 F16 A:W9B201 0.0 29.7 0.5
F16 A:W9B201 0.2 26.9 0.5
C3 A:W9B201 1.2 18.3 0.5
C3 A:W9B201 1.3 19.3 0.5
F14 A:W9B201 2.0 21.5 0.5
F14 A:W9B201 2.1 26.2 0.5
F15 A:W9B201 2.1 19.8 0.5
F15 A:W9B201 2.1 19.6 0.5
C1 A:W9B201 2.2 16.2 0.5
C1 A:W9B201 2.3 16.9 0.5
O13 A:W9B201 2.6 19.7 0.5
C8 A:W9B201 2.6 18.7 0.5
C8 A:W9B201 2.7 19.7 0.5
O13 A:W9B201 2.8 19.5 0.5
O12 A:W9B201 3.2 22.1 0.5
O18 A:W9B201 3.3 18.0 0.5
O12 A:W9B201 3.3 22.9 0.5
O18 A:W9B201 3.3 16.8 0.5
NH2 A:ARG106 3.5 22.1 1.0
C2 A:W9B201 3.5 15.5 0.5
C2 A:W9B201 3.7 16.1 0.5
CG1 A:VAL115 3.8 13.9 1.0
O A:HOH422 3.8 31.2 1.0
CE A:MET40 3.9 24.5 1.0
O17 A:W9B201 4.2 20.8 0.5
CZ A:ARG106 4.2 18.8 1.0
C6 A:W9B201 4.3 13.3 0.5
O A:HOH317 4.4 26.2 1.0
C4 A:W9B201 4.4 15.8 0.5
OH A:TYR128 4.4 12.7 1.0
O17 A:W9B201 4.4 22.0 0.5
CG2 A:ILE104 4.4 12.0 0.5
CG2 A:ILE104 4.5 12.0 0.5
C4 A:W9B201 4.5 14.3 0.5
O A:HOH462 4.5 37.5 1.0
NE A:ARG106 4.6 18.5 1.0
C6 A:W9B201 4.6 16.0 0.5
O A:HOH383 4.7 17.1 1.0
CG2 A:VAL115 4.7 13.1 1.0
CB A:VAL115 4.7 11.8 1.0

Reference:

U.Obst, C.Magnone, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human FABP4 Complex To Be Published.
Page generated: Fri Aug 2 07:19:43 2024

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