Fluorine in PDB 7fy8: Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid

The structure of Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid, PDB code: 7fy8 was solved by A.Ehler, J.Benz, U.Obst, H.Richter, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.53 / 2.23
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	119.658, 75.081, 110.691, 90, 94.38, 90
R / Rfree (%)	19.6 / 24.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid (pdb code 7fy8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid, PDB code: 7fy8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic 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 FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:100.8 occ:1.00 F27 A:VI9500 0.0 100.8 1.0 C16 A:VI9500 1.3 98.3 1.0 F28 A:VI9500 2.2 100.1 1.0 F29 A:VI9500 2.2 100.3 1.0 C11 A:VI9500 2.3 89.6 1.0 N12 A:VI9500 2.8 87.4 1.0 CE2 A:PHE63 3.5 43.2 1.0 N10 A:VI9500 3.6 81.2 1.0 CZ A:PHE63 3.8 40.4 1.0 CE2 A:PHE50 3.8 47.3 1.0 CZ A:PHE50 4.1 42.8 1.0 O13 A:VI9500 4.1 82.9 1.0 CD2 A:PHE50 4.1 45.4 1.0 CG2 A:VAL83 4.4 33.4 1.0 C09 A:VI9500 4.4 73.7 1.0 O A:HOH621 4.5 48.2 1.0 CD2 A:PHE63 4.5 42.6 1.0 CE1 A:PHE50 4.6 43.9 1.0 CG A:PHE50 4.6 39.8 1.0 CG1 A:VAL83 4.7 33.1 1.0 CG2 A:THR93 4.8 33.4 1.0 CD1 A:PHE50 4.8 42.0 1.0 CD1 A:LEU71 4.8 63.8 1.0 CE1 A:PHE63 5.0 42.7 1.0 OG1 A:THR102 5.0 44.3 1.0

Fluorine binding site 2 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic 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 FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:100.1 occ:1.00 F28 A:VI9500 0.0 100.1 1.0 C16 A:VI9500 1.3 98.3 1.0 F27 A:VI9500 2.2 100.8 1.0 F29 A:VI9500 2.2 100.3 1.0 C11 A:VI9500 2.3 89.6 1.0 O A:HOH621 2.9 48.2 1.0 N10 A:VI9500 3.0 81.2 1.0 CG2 A:THR93 3.3 33.4 1.0 N12 A:VI9500 3.3 87.4 1.0 OG A:SER100 3.5 43.8 1.0 CB A:SER100 4.1 34.6 1.0 C09 A:VI9500 4.2 73.7 1.0 OG1 A:THR102 4.2 44.3 1.0 O13 A:VI9500 4.3 82.9 1.0 CB A:THR93 4.5 42.5 1.0 CD1 A:LEU71 4.9 63.8 1.0 CG2 A:VAL83 4.9 33.4 1.0

Fluorine binding site 3 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic 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 FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:100.3 occ:1.00 F29 A:VI9500 0.0 100.3 1.0 C16 A:VI9500 1.3 98.3 1.0 F28 A:VI9500 2.2 100.1 1.0 F27 A:VI9500 2.2 100.8 1.0 C11 A:VI9500 2.3 89.6 1.0 N10 A:VI9500 2.8 81.2 1.0 OG1 A:THR102 2.9 44.3 1.0 CE2 A:PHE50 3.2 47.3 1.0 O A:HOH621 3.4 48.2 1.0 N12 A:VI9500 3.5 87.4 1.0 CZ A:PHE50 3.8 42.8 1.0 CD2 A:PHE50 3.9 45.4 1.0 CB A:THR102 4.0 44.8 1.0 C09 A:VI9500 4.0 73.7 1.0 ND2 A:ASN111 4.1 47.1 1.0 O13 A:VI9500 4.4 82.9 1.0 C20 A:VI9500 4.4 42.1 1.0 OG A:SER100 4.4 43.8 1.0 CG2 A:THR102 4.5 37.3 1.0 N08 A:VI9500 4.7 42.0 1.0 CE1 A:PHE50 4.9 43.9 1.0 CG A:PHE50 4.9 39.8 1.0

Fluorine binding site 4 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic 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 FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:95.2 occ:1.00 F27 B:VI9500 0.0 95.2 1.0 C16 B:VI9500 1.3 93.6 1.0 F29 B:VI9500 2.2 92.4 1.0 F28 B:VI9500 2.2 96.7 1.0 C11 B:VI9500 2.3 88.8 1.0 N12 B:VI9500 2.7 88.4 1.0 N10 B:VI9500 3.5 82.9 1.0 CE2 B:PHE50 3.6 59.8 1.0 CE2 B:PHE63 3.6 62.3 1.0 CD2 B:PHE50 3.7 56.5 1.0 CZ B:PHE50 4.0 59.1 1.0 O13 B:VI9500 4.0 86.0 1.0 CZ B:PHE63 4.1 60.8 1.0 CG B:PHE50 4.3 54.1 1.0 C09 B:VI9500 4.4 76.9 1.0 O B:HOH628 4.4 48.3 1.0 CE1 B:PHE50 4.5 61.4 1.0 CD2 B:PHE63 4.6 60.9 1.0 CD1 B:PHE50 4.6 59.3 1.0 CG2 B:VAL83 4.9 50.1 1.0 OG1 B:THR102 4.9 55.8 1.0

Fluorine binding site 5 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic 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 FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:96.7 occ:1.00 F28 B:VI9500 0.0 96.7 1.0 C16 B:VI9500 1.3 93.6 1.0 F27 B:VI9500 2.2 95.2 1.0 F29 B:VI9500 2.2 92.4 1.0 C11 B:VI9500 2.3 88.8 1.0 O B:HOH628 3.0 48.3 1.0 N10 B:VI9500 3.0 82.9 1.0 N12 B:VI9500 3.2 88.4 1.0 CG2 B:THR93 3.3 38.9 1.0 OG B:SER100 3.8 55.6 1.0 C09 B:VI9500 4.1 76.9 1.0 O13 B:VI9500 4.2 86.0 1.0 CD1 B:LEU71 4.3 66.9 1.0 CB B:SER100 4.3 47.5 1.0 CE1 B:PHE95 4.4 46.2 1.0 CB B:THR93 4.6 50.8 1.0 OG1 B:THR102 4.7 55.8 1.0 CG2 B:VAL83 4.9 50.1 1.0

Fluorine binding site 6 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic 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 FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:92.4 occ:1.00 F29 B:VI9500 0.0 92.4 1.0 C16 B:VI9500 1.3 93.6 1.0 F27 B:VI9500 2.2 95.2 1.0 F28 B:VI9500 2.2 96.7 1.0 C11 B:VI9500 2.3 88.8 1.0 N10 B:VI9500 2.7 82.9 1.0 OG1 B:THR102 2.9 55.8 1.0 O B:HOH628 3.1 48.3 1.0 N12 B:VI9500 3.5 88.4 1.0 CE2 B:PHE50 3.6 59.8 1.0 C09 B:VI9500 4.0 76.9 1.0 ND2 B:ASN111 4.0 45.9 1.0 CB B:THR102 4.1 59.3 1.0 OG B:SER100 4.1 55.6 1.0 CD2 B:PHE50 4.2 56.5 1.0 CZ B:PHE50 4.3 59.1 1.0 O13 B:VI9500 4.3 86.0 1.0 CG2 B:THR102 4.7 57.8 1.0 C20 B:VI9500 4.7 48.8 1.0 N08 B:VI9500 4.9 45.2 1.0

Fluorine binding site 7 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:99.0 occ:1.00 F27 C:VI9500 0.0 99.0 1.0 C16 C:VI9500 1.3 98.1 1.0 F29 C:VI9500 2.2 98.2 1.0 F28 C:VI9500 2.2 101.5 1.0 C11 C:VI9500 2.3 91.1 1.0 N12 C:VI9500 2.7 89.5 1.0 CE2 C:PHE63 3.5 34.7 1.0 N10 C:VI9500 3.6 84.2 1.0 CZ C:PHE63 3.8 33.9 1.0 CE2 C:PHE50 3.8 53.1 1.0 CZ C:PHE50 4.0 50.7 1.0 O13 C:VI9500 4.1 87.5 1.0 CD2 C:PHE50 4.1 46.9 1.0 CG2 C:VAL83 4.4 34.4 1.0 C09 C:VI9500 4.4 80.0 1.0 CD2 C:PHE63 4.5 33.6 1.0 CE1 C:PHE50 4.5 47.3 1.0 CG C:PHE50 4.6 40.1 1.0 CG1 C:VAL83 4.6 35.1 1.0 CD1 C:PHE50 4.7 42.9 1.0 CG2 C:THR93 4.7 37.7 1.0 CE1 C:PHE63 4.9 38.2 1.0 OG1 C:THR102 5.0 46.0 1.0

Fluorine binding site 8 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:101.5 occ:1.00 F28 C:VI9500 0.0 101.5 1.0 C16 C:VI9500 1.3 98.1 1.0 F29 C:VI9500 2.2 98.2 1.0 F27 C:VI9500 2.2 99.0 1.0 C11 C:VI9500 2.2 91.1 1.0 N10 C:VI9500 3.0 84.2 1.0 CG2 C:THR93 3.2 37.7 1.0 N12 C:VI9500 3.3 89.5 1.0 OG C:SER100 3.7 47.7 1.0 C09 C:VI9500 4.1 80.0 1.0 OG1 C:THR102 4.1 46.0 1.0 O13 C:VI9500 4.2 87.5 1.0 CB C:SER100 4.3 39.6 1.0 CB C:THR93 4.4 44.8 1.0 CG2 C:VAL83 4.9 34.4 1.0 CG1 C:VAL83 4.9 35.1 1.0 CD1 C:LEU71 5.0 48.8 1.0

Fluorine binding site 9 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:F500 b:98.2 occ:1.00 F29 C:VI9500 0.0 98.2 1.0 C16 C:VI9500 1.3 98.1 1.0 F28 C:VI9500 2.2 101.5 1.0 F27 C:VI9500 2.2 99.0 1.0 C11 C:VI9500 2.3 91.1 1.0 N10 C:VI9500 2.8 84.2 1.0 OG1 C:THR102 2.9 46.0 1.0 CE2 C:PHE50 3.2 53.1 1.0 N12 C:VI9500 3.4 89.5 1.0 CZ C:PHE50 3.8 50.7 1.0 CB C:THR102 3.8 43.9 1.0 CD2 C:PHE50 3.9 46.9 1.0 C09 C:VI9500 4.0 80.0 1.0 ND2 C:ASN111 4.2 41.4 1.0 C20 C:VI9500 4.3 49.6 1.0 CG2 C:THR102 4.3 32.7 1.0 O13 C:VI9500 4.3 87.5 1.0 N08 C:VI9500 4.7 53.5 1.0 OG C:SER100 4.7 47.7 1.0 CE1 C:PHE50 4.8 47.3 1.0 CG C:PHE50 4.9 40.1 1.0 CB C:LEU91 5.0 39.8 1.0

Fluorine binding site 10 out of 24 in the Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human FABP1 in Complex with 2-[[4-Cyclopropyl-5- Methyl-3-[3-(Trifluoromethyl)-1,2,4-Oxadiazol-5-Yl]Thiophen-2- Yl]Carbamoyl]Cyclopentene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:F500 b:107.6 occ:1.00 F27 D:VI9500 0.0 107.6 1.0 C16 D:VI9500 1.3 106.9 1.0 F29 D:VI9500 2.2 108.6 1.0 F28 D:VI9500 2.2 109.1 1.0 C11 D:VI9500 2.3 100.6 1.0 N12 D:VI9500 2.8 97.1 1.0 CE2 D:PHE63 3.4 52.0 1.0 N10 D:VI9500 3.6 96.1 1.0 CZ D:PHE63 3.7 50.2 1.0 CE2 D:PHE50 3.8 50.8 1.0 O13 D:VI9500 4.1 93.7 1.0 CZ D:PHE50 4.1 46.5 1.0 CD2 D:PHE50 4.1 48.3 1.0 O D:HOH606 4.3 64.1 1.0 CD2 D:PHE63 4.3 51.2 1.0 C09 D:VI9500 4.4 88.8 1.0 CG2 D:VAL83 4.4 52.2 1.0 CG1 D:VAL83 4.6 50.1 1.0 CE1 D:PHE50 4.6 47.9 1.0 CG D:PHE50 4.7 43.5 1.0 CD1 D:LEU71 4.8 63.0 1.0 CD1 D:PHE50 4.9 46.5 1.0 CE1 D:PHE63 4.9 52.3 1.0 CG2 D:THR93 4.9 45.9 1.0 OG1 D:THR102 5.0 43.2 1.0

U.Obst, C.Magnone, B.Kuhn, M.G.Rudolph. Crystal Structure of A Human FABP1 Complex To Be Published.