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Fluorine in PDB 7fwz: Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid

Protein crystallography data

The structure of Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid, PDB code: 7fwz was solved by A.Ehler, J.Benz, U.Obst, M.Brunner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.69 / 1.12
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 32.446, 53.615, 75.392, 90, 90, 90
R / Rfree (%) 12.8 / 14.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid (pdb code 7fwz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid, PDB code: 7fwz:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 7fwz

Go back to Fluorine Binding Sites List in 7fwz
Fluorine binding site 1 out of 3 in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic 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 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:14.1
occ:1.00
F9 A:QD3203 0.0 14.1 1.0
C6 A:QD3203 1.4 11.2 1.0
F10 A:QD3203 2.1 13.0 1.0
F11 A:QD3203 2.2 16.8 1.0
C1 A:QD3203 2.4 10.6 1.0
N2 A:QD3203 2.7 10.9 1.0
O A:HOH309 2.8 23.7 1.0
HG3 A:PRO38 3.0 14.2 1.0
O A:HOH313 3.2 19.3 1.0
HH22 A:ARG126 3.2 12.0 1.0
HG2 A:PRO38 3.3 14.5 1.0
HH21 A:ARG126 3.4 12.4 1.0
O A:HOH354 3.5 21.7 0.5
HB3 A:ALA36 3.5 12.2 1.0
CG A:PRO38 3.6 14.7 1.0
NH2 A:ARG126 3.6 12.5 1.0
C3 A:QD3203 3.7 11.4 1.0
O A:HOH357 3.9 12.0 1.0
O A:HOH354 4.0 21.4 0.5
N4 A:QD3203 4.0 10.8 1.0
HD3 A:PRO38 4.2 9.4 1.0
HD2 A:PHE57 4.2 14.5 1.0
HB1 A:ALA36 4.2 11.5 1.0
H24 A:QD3203 4.3 14.0 1.0
CB A:ALA36 4.3 12.6 1.0
HB1 A:ALA33 4.4 9.4 1.0
HE2 A:PHE16 4.4 11.9 1.0
HG A:SER55 4.4 13.3 1.0
O A:ALA33 4.4 10.2 1.0
CD A:PRO38 4.4 10.3 1.0
H30 A:QD3203 4.5 11.9 1.0
C5 A:QD3203 4.5 10.8 1.0
HZ A:PHE16 4.6 12.2 1.0
C13 A:QD3203 4.6 14.9 1.0
HB2 A:ALA36 4.7 11.3 1.0
OG A:SER55 4.7 12.9 1.0
HB3 A:PRO38 4.8 11.8 1.0
CB A:PRO38 4.8 12.1 1.0
HB1 A:ALA75 4.8 12.2 1.0
HB3 A:ALA75 4.8 11.7 1.0
HB3 A:PHE57 4.8 11.5 1.0
CZ A:ARG126 4.8 13.1 1.0
HD2 A:PRO38 4.8 10.3 1.0
H22 A:QD3203 4.9 12.0 1.0
HB3 A:SER55 4.9 12.3 1.0
CE2 A:PHE16 5.0 13.0 1.0

Fluorine binding site 2 out of 3 in 7fwz

Go back to Fluorine Binding Sites List in 7fwz
Fluorine binding site 2 out of 3 in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic 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 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:13.0
occ:1.00
F10 A:QD3203 0.0 13.0 1.0
C6 A:QD3203 1.3 11.2 1.0
F9 A:QD3203 2.1 14.1 1.0
F11 A:QD3203 2.1 16.8 1.0
C1 A:QD3203 2.4 10.6 1.0
HE2 A:PHE16 2.6 11.9 1.0
HB1 A:ALA33 2.7 9.4 1.0
H24 A:QD3203 2.9 14.0 1.0
C3 A:QD3203 3.1 11.4 1.0
O A:ALA33 3.1 10.2 1.0
O A:HOH357 3.3 12.0 1.0
N2 A:QD3203 3.4 10.9 1.0
CE2 A:PHE16 3.4 13.0 1.0
HH22 A:ARG126 3.4 12.0 1.0
C13 A:QD3203 3.5 14.9 1.0
HZ A:PHE16 3.5 12.2 1.0
CB A:ALA33 3.6 10.0 1.0
C A:ALA33 3.7 9.4 1.0
HB3 A:ALA36 3.8 12.2 1.0
CZ A:PHE16 3.8 13.1 1.0
HB3 A:ALA33 3.9 9.8 1.0
NH2 A:ARG126 3.9 12.5 1.0
HA A:ALA33 4.0 9.1 1.0
H32 A:QD3203 4.0 13.3 1.0
CA A:ALA33 4.0 9.5 1.0
HH21 A:ARG126 4.1 12.4 1.0
H23 A:QD3203 4.2 14.1 1.0
HB2 A:ALA33 4.2 9.6 1.0
C5 A:QD3203 4.3 10.8 1.0
HD2 A:PHE57 4.3 14.5 1.0
C18 A:QD3203 4.3 13.8 1.0
N4 A:QD3203 4.3 10.8 1.0
O A:HOH309 4.5 23.7 1.0
HH12 A:ARG126 4.6 13.9 1.0
CD2 A:PHE16 4.6 11.4 1.0
HA2 A:GLY34 4.6 9.8 1.0
H33 A:QD3203 4.7 13.8 1.0
HD2 A:PHE16 4.7 11.5 1.0
CB A:ALA36 4.7 12.6 1.0
N A:GLY34 4.7 9.6 1.0
CZ A:ARG126 4.7 13.1 1.0
H30 A:QD3203 4.8 11.9 1.0
CD2 A:PHE57 4.8 15.0 1.0
HG3 A:PRO38 4.9 14.2 1.0
O A:HOH354 4.9 21.7 0.5
HB3 A:ALA75 4.9 11.7 1.0
NH1 A:ARG126 5.0 14.7 1.0
H A:ALA36 5.0 9.2 1.0
HB2 A:ALA36 5.0 11.3 1.0
HE2 A:PHE57 5.0 17.1 1.0

Fluorine binding site 3 out of 3 in 7fwz

Go back to Fluorine Binding Sites List in 7fwz
Fluorine binding site 3 out of 3 in the Crystal Structure of Human FABP4 in Complex with 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic 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 4-[3- (Trifluoromethyl)-5,6,7,8-Tetrahydro-4H-Cyclohepta[C]Pyrazol-1- Yl]Butanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F203

b:16.8
occ:1.00
F11 A:QD3203 0.0 16.8 1.0
C6 A:QD3203 1.3 11.2 1.0
F10 A:QD3203 2.1 13.0 1.0
F9 A:QD3203 2.2 14.1 1.0
C1 A:QD3203 2.3 10.6 1.0
HD2 A:PHE57 2.5 14.5 1.0
H24 A:QD3203 2.8 14.0 1.0
HB1 A:ALA33 2.9 9.4 1.0
C3 A:QD3203 3.0 11.4 1.0
HB1 A:ALA75 3.2 12.2 1.0
CD2 A:PHE57 3.2 15.0 1.0
O A:HOH354 3.2 21.7 0.5
C13 A:QD3203 3.3 14.9 1.0
HE2 A:PHE57 3.3 17.1 1.0
HB3 A:ALA75 3.4 11.7 1.0
N2 A:QD3203 3.4 10.9 1.0
H23 A:QD3203 3.5 14.1 1.0
CE2 A:PHE57 3.7 18.7 1.0
CB A:ALA75 3.7 11.8 1.0
CB A:ALA33 3.8 10.0 1.0
HB3 A:PHE57 4.0 11.5 1.0
HA A:ALA33 4.0 9.1 1.0
HB2 A:ALA75 4.0 11.8 1.0
HB2 A:ALA33 4.0 9.6 1.0
O A:HOH313 4.1 19.3 1.0
HB3 A:ALA36 4.2 12.2 1.0
C5 A:QD3203 4.2 10.8 1.0
CG A:PHE57 4.3 11.7 1.0
N4 A:QD3203 4.3 10.8 1.0
O A:ALA33 4.4 10.2 1.0
CA A:ALA33 4.4 9.5 1.0
HB3 A:ALA33 4.5 9.8 1.0
O A:HOH309 4.6 23.7 1.0
O A:HOH354 4.6 21.4 0.5
HB2 A:LYS58 4.6 14.7 0.5
HE2 A:PHE16 4.6 11.9 1.0
CB A:PHE57 4.6 11.7 1.0
C18 A:QD3203 4.6 13.8 1.0
HG A:SER55 4.7 13.3 1.0
H32 A:QD3203 4.8 13.3 1.0
C A:ALA33 4.8 9.4 1.0
HG3 A:PRO38 4.8 14.2 1.0
HB3 A:LYS58 4.8 15.1 0.5
HZ A:PHE16 4.9 12.2 1.0
HB2 A:ALA36 4.9 11.3 1.0
CB A:ALA36 4.9 12.6 1.0
CZ A:PHE57 4.9 18.5 1.0
HB2 A:PHE57 5.0 11.4 1.0
H33 A:QD3203 5.0 13.8 1.0
OG A:SER55 5.0 12.9 1.0

Reference:

U.Obst, C.Magnone, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human FABP4 Complex To Be Published.
Page generated: Tue Jul 15 19:43:07 2025

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