Fluorine in PDB 7jy4: Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine

Enzymatic activity of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine

All present enzymatic activity of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine:
2.7.10.1;

Protein crystallography data

The structure of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine, PDB code: 7jy4 was solved by A.P.Mcgrath, H.Zou, W.Lane, K.Saikatendu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.98 / 2.42
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.479, 56.747, 103.568, 90, 90, 90
R / Rfree (%) 21.9 / 25.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine (pdb code 7jy4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine, PDB code: 7jy4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 7jy4

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Fluorine binding site 1 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:94.0
occ:1.00
 F25 A:W471701 0.0 94.0 1.0
C24 A:W471701 1.3 85.9 1.0
C26 A:W471701 2.4 90.5 1.0
C23 A:W471701 2.4 85.8 1.0
C27 A:W471701 3.6 91.5 1.0
C22 A:W471701 3.6 87.2 1.0
C1 A:W471701 3.8 61.2 1.0
C21 A:W471701 4.1 91.6 1.0
F28 A:W471701 4.7 93.0 1.0
C2 A:W471701 4.8 66.3 1.0
C3 A:W471701 4.9 68.9 1.0

Fluorine binding site 2 out of 10 in 7jy4

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Fluorine binding site 2 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:93.0
occ:1.00
 F28 A:W471701 0.0 93.0 1.0
C27 A:W471701 1.3 91.5 1.0
C26 A:W471701 2.4 90.5 1.0
C21 A:W471701 2.4 91.6 1.0
C18 A:W471701 2.8 97.9 1.0
O14 A:W471701 2.9 94.8 1.0
C15 A:W471701 3.1 96.9 1.0
C19 A:W471701 3.4 94.7 1.0
C24 A:W471701 3.6 85.9 1.0
C22 A:W471701 3.6 87.2 1.0
C3 A:W471701 3.7 68.9 1.0
C17 A:W471701 4.1 149.9 1.0
C23 A:W471701 4.1 85.8 1.0
C13 A:W471701 4.1 91.8 1.0
C2 A:W471701 4.3 66.3 1.0
C4 A:W471701 4.3 70.3 1.0
N20 A:W471701 4.6 79.1 1.0
C1 A:W471701 4.7 61.2 1.0
C8 A:W471701 4.7 82.5 1.0
F25 A:W471701 4.7 94.0 1.0
N5 A:W471701 5.0 64.0 1.0

Fluorine binding site 3 out of 10 in 7jy4

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Fluorine binding site 3 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:65.4
occ:1.00
 F30 A:W471701 0.0 65.4 1.0
C29 A:W471701 1.4 72.6 1.0
F31 A:W471701 2.2 71.9 1.0
F32 A:W471701 2.2 63.2 1.0
C10 A:W471701 2.4 84.2 1.0
C9 A:W471701 2.9 75.8 1.0
HG3 A:PRO1374 3.2 63.4 1.0
HG23 A:ILE1361 3.2 55.4 1.0
HA A:ILE1379 3.3 53.4 1.0
HG22 A:ILE1378 3.3 72.1 1.0
HG12 A:ILE1361 3.3 70.5 1.0
C11 A:W471701 3.5 93.4 1.0
CB A:ARG1382 3.6 41.8 1.0
HA A:ILE1361 3.7 56.8 1.0
HG12 A:ILE1379 3.8 50.0 1.0
HB2 A:GLN1364 4.0 60.5 1.0
CG A:PRO1374 4.0 52.7 1.0
CG2 A:ILE1361 4.1 46.0 1.0
HB3 A:PRO1374 4.2 68.5 1.0
CA A:ILE1379 4.2 44.3 1.0
CG2 A:ILE1378 4.2 60.0 1.0
CG1 A:ILE1361 4.2 58.6 1.0
C8 A:W471701 4.3 82.5 1.0
HG2 A:PRO1374 4.3 63.4 1.0
HG13 A:ILE1379 4.3 50.0 1.0
HB2 A:PRO1374 4.3 68.5 1.0
CB A:PRO1374 4.4 56.9 1.0
HG21 A:ILE1378 4.4 72.1 1.0
CG1 A:ILE1379 4.4 41.5 1.0
O A:ILE1378 4.5 43.0 1.0
HG3 A:GLN1364 4.5 68.8 1.0
HB3 A:GLN1364 4.5 60.5 1.0
HG21 A:ILE1361 4.5 55.4 1.0
CA A:ILE1361 4.5 47.2 1.0
CB A:ILE1361 4.5 46.5 1.0
N A:ILE1379 4.5 49.0 1.0
HD13 A:ILE1361 4.5 65.5 1.0
HG23 A:ILE1378 4.6 72.1 1.0
C A:ILE1378 4.6 41.2 1.0
C12 A:W471701 4.6 87.5 1.0
CB A:GLN1364 4.6 50.3 1.0
HG22 A:ILE1361 4.8 55.4 1.0
HG23 A:ILE1379 4.8 64.3 1.0
HG13 A:ILE1361 4.8 70.5 1.0
CB A:ILE1379 4.9 46.5 1.0
C13 A:W471701 4.9 91.8 1.0
H A:ILE1379 4.9 59.0 1.0
CD1 A:ILE1361 4.9 54.4 1.0
HB A:ILE1378 5.0 65.2 1.0

Fluorine binding site 4 out of 10 in 7jy4

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Fluorine binding site 4 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:71.9
occ:1.00
 F31 A:W471701 0.0 71.9 1.0
C29 A:W471701 1.4 72.6 1.0
F30 A:W471701 2.2 65.4 1.0
F32 A:W471701 2.2 63.2 1.0
C10 A:W471701 2.4 84.2 1.0
CB A:ARG1382 2.7 41.8 1.0
C11 A:W471701 2.7 93.4 1.0
HG12 A:ILE1361 3.0 70.5 1.0
C9 A:W471701 3.7 75.8 1.0
O A:HOH1825 3.8 57.0 1.0
CG1 A:ILE1361 4.0 58.6 1.0
HG22 A:ILE1378 4.1 72.1 1.0
CA A:ARG1382 4.1 47.0 1.0
C12 A:W471701 4.1 87.5 1.0
HA A:ILE1361 4.2 56.8 1.0
HA A:ARG1382 4.3 56.6 1.0
HG13 A:ILE1361 4.3 70.5 1.0
HG23 A:ILE1361 4.4 55.4 1.0
HD13 A:ILE1361 4.5 65.5 1.0
HA A:ILE1379 4.6 53.4 1.0
HD11 A:ILE1361 4.6 65.5 1.0
CD1 A:ILE1361 4.6 54.4 1.0
H A:ARG1382 4.7 55.4 1.0
C8 A:W471701 4.8 82.5 1.0
HG3 A:GLN1364 4.8 68.8 1.0
O A:ILE1378 4.8 43.0 1.0
CG2 A:ILE1378 4.8 60.0 1.0
HG23 A:ILE1378 4.9 72.1 1.0
CB A:ILE1361 4.9 46.5 1.0
CA A:ILE1361 4.9 47.2 1.0
N A:ARG1382 4.9 46.0 1.0
C13 A:W471701 5.0 91.8 1.0
C A:ARG1382 5.0 48.4 1.0

Fluorine binding site 5 out of 10 in 7jy4

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Fluorine binding site 5 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1701

b:63.2
occ:1.00
 F32 A:W471701 0.0 63.2 1.0
C29 A:W471701 1.4 72.6 1.0
F30 A:W471701 2.2 65.4 1.0
F31 A:W471701 2.2 71.9 1.0
C10 A:W471701 2.4 84.2 1.0
HA A:ILE1361 2.9 56.8 1.0
HG3 A:GLN1364 2.9 68.8 1.0
C9 A:W471701 3.0 75.8 1.0
HB2 A:GLN1364 3.0 60.5 1.0
HG12 A:ILE1361 3.3 70.5 1.0
C11 A:W471701 3.4 93.4 1.0
CG A:GLN1364 3.5 57.2 1.0
HG2 A:GLN1364 3.5 68.8 1.0
CB A:GLN1364 3.6 50.3 1.0
O A:ARG1360 3.8 48.3 1.0
HB3 A:GLN1364 3.8 60.5 1.0
CA A:ILE1361 3.8 47.2 1.0
HG23 A:ILE1361 4.0 55.4 1.0
CG1 A:ILE1361 4.1 58.6 1.0
HG3 A:PRO1374 4.2 63.4 1.0
C8 A:W471701 4.3 82.5 1.0
C A:ARG1360 4.3 46.7 1.0
N A:ILE1361 4.3 46.6 1.0
HG13 A:ILE1361 4.3 70.5 1.0
CB A:ILE1361 4.4 46.5 1.0
O A:HOH1825 4.6 57.0 1.0
C12 A:W471701 4.6 87.5 1.0
H A:GLN1364 4.7 62.5 1.0
CB A:ARG1382 4.7 41.8 1.0
CG2 A:ILE1361 4.7 46.0 1.0
HB3 A:ARG1360 4.7 68.9 1.0
O A:ILE1361 4.7 47.7 1.0
C A:ILE1361 4.8 46.8 1.0
CD A:GLN1364 4.9 50.3 1.0
H A:ILE1361 4.9 56.1 1.0
HG22 A:ILE1378 4.9 72.1 1.0
C13 A:W471701 4.9 91.8 1.0
CA A:GLN1364 5.0 46.5 1.0

Fluorine binding site 6 out of 10 in 7jy4

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Fluorine binding site 6 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1702

b:48.0
occ:1.00
 F25 A:W471702 0.0 48.0 1.0
C24 A:W471702 1.3 58.8 1.0
C26 A:W471702 2.4 53.1 1.0
C23 A:W471702 2.4 56.8 1.0
HA3 A:GLY1269 2.5 60.7 1.0
HB2 A:ASP1270 2.9 66.0 1.0
HD11 A:LEU1256 2.9 68.3 1.0
HG A:LEU1256 2.9 64.0 1.0
HA A:ASN1254 3.0 62.4 1.0
O A:ASN1254 3.1 40.7 1.0
C A:GLY1269 3.1 56.4 1.0
CA A:GLY1269 3.1 50.5 1.0
C A:ASN1254 3.3 44.0 1.0
N A:ASP1270 3.4 54.6 1.0
H A:GLY1269 3.4 61.8 1.0
O A:GLY1269 3.5 62.1 1.0
CD1 A:LEU1256 3.6 56.8 1.0
CG A:LEU1256 3.6 53.2 1.0
CA A:ASN1254 3.6 51.9 1.0
C27 A:W471702 3.6 61.2 1.0
C22 A:W471702 3.6 54.0 1.0
CB A:ASP1270 3.6 54.9 1.0
H A:ASP1270 3.7 65.8 1.0
HD21 A:LEU1256 3.7 64.3 1.0
HB3 A:ASP1270 3.7 66.0 1.0
N A:GLY1269 3.7 51.4 1.0
HD12 A:LEU1256 3.8 68.3 1.0
HA2 A:GLY1269 4.0 60.7 1.0
N A:CYS1255 4.0 42.1 1.0
CA A:ASP1270 4.1 57.0 1.0
CD2 A:LEU1256 4.1 53.4 1.0
HB3 A:ASN1254 4.1 52.3 1.0
C21 A:W471702 4.1 60.7 1.0
O A:ARG1253 4.2 56.7 1.0
HD23 A:LEU1256 4.3 64.3 1.0
HA A:CYS1255 4.4 54.8 1.0
HA A:ASP1270 4.4 68.6 1.0
HD13 A:LEU1256 4.4 68.3 1.0
CB A:ASN1254 4.4 43.4 1.0
C A:CYS1255 4.5 50.0 1.0
H A:CYS1255 4.5 50.7 1.0
CA A:CYS1255 4.6 45.5 1.0
O A:HOH1828 4.7 56.7 1.0
O A:CYS1255 4.7 49.5 1.0
F28 A:W471702 4.7 60.5 1.0
N A:ASN1254 4.7 55.1 1.0
OD1 A:ASN1254 4.9 57.6 1.0
N A:LEU1256 4.9 51.1 1.0
CG A:ASP1270 4.9 66.0 1.0
CB A:LEU1256 4.9 47.0 1.0
C A:ARG1253 4.9 48.2 1.0
HD22 A:LEU1256 5.0 64.3 1.0

Fluorine binding site 7 out of 10 in 7jy4

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Fluorine binding site 7 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1702

b:60.5
occ:1.00
 F28 A:W471702 0.0 60.5 1.0
C27 A:W471702 1.3 61.2 1.0
C21 A:W471702 2.4 60.7 1.0
C26 A:W471702 2.4 53.1 1.0
C18 A:W471702 2.8 56.7 1.0
HG21 A:VAL1130 3.0 80.4 1.0
O14 A:W471702 3.1 56.4 1.0
C19 A:W471702 3.2 66.1 1.0
C15 A:W471702 3.3 58.8 1.0
C3 A:W471702 3.3 56.4 1.0
HG11 A:VAL1130 3.4 88.8 1.0
C24 A:W471702 3.6 58.8 1.0
C22 A:W471702 3.6 54.0 1.0
CG2 A:VAL1130 4.0 66.9 1.0
N20 A:W471702 4.0 65.1 1.0
HD21 A:LEU1256 4.0 64.3 1.0
C2 A:W471702 4.1 50.3 1.0
C23 A:W471702 4.1 56.8 1.0
C1 A:W471702 4.1 48.1 1.0
C17 A:W471702 4.2 58.1 1.0
CG1 A:VAL1130 4.2 73.9 1.0
HG22 A:VAL1130 4.4 80.4 1.0
HD11 A:LEU1256 4.4 68.3 1.0
C13 A:W471702 4.4 53.1 1.0
C4 A:W471702 4.5 57.4 1.0
HG13 A:VAL1130 4.5 88.8 1.0
HG23 A:VAL1130 4.6 80.4 1.0
CB A:VAL1130 4.6 71.1 1.0
HB A:VAL1130 4.6 85.5 1.0
O A:HOH1828 4.6 56.7 1.0
F25 A:W471702 4.7 48.0 1.0
HG12 A:VAL1130 5.0 88.8 1.0
C8 A:W471702 5.0 54.4 1.0
CD2 A:LEU1256 5.0 53.4 1.0

Fluorine binding site 8 out of 10 in 7jy4

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Fluorine binding site 8 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1702

b:56.1
occ:1.00
 F30 A:W471702 0.0 56.1 1.0
C29 A:W471702 1.4 55.8 1.0
F32 A:W471702 2.2 51.3 1.0
F31 A:W471702 2.2 63.4 1.0
C10 A:W471702 2.4 54.3 1.0
HA A:ALA1200 2.7 68.4 1.0
O A:MET1199 2.7 51.5 1.0
H A:GLY1202 2.8 56.0 1.0
O A:ALA1200 2.9 56.2 1.0
C11 A:W471702 3.1 51.0 1.0
C A:ALA1200 3.1 58.7 1.0
HA2 A:GLY1202 3.3 67.5 1.0
N A:GLY1202 3.3 46.5 1.0
CA A:ALA1200 3.3 56.8 1.0
C9 A:W471702 3.3 53.1 1.0
CA A:GLY1202 3.6 56.1 1.0
C A:MET1199 3.7 50.9 1.0
HA3 A:GLY1202 3.7 67.5 1.0
N A:GLY1201 3.9 58.8 1.0
N A:ALA1200 4.0 52.5 1.0
C A:GLY1201 4.1 46.9 1.0
C12 A:W471702 4.4 55.8 1.0
H A:GLY1201 4.5 70.8 1.0
CA A:GLY1201 4.5 54.2 1.0
C8 A:W471702 4.5 54.4 1.0
HB1 A:ALA1200 4.6 71.3 1.0
CB A:ALA1200 4.6 59.3 1.0
HD11 A:LEU1198 4.6 69.5 1.0
HA2 A:GLY1201 4.8 65.2 1.0
H A:ALA1200 4.8 63.2 1.0
HD22 A:LEU1122 4.9 80.6 1.0
O A:GLY1201 5.0 50.1 1.0
C13 A:W471702 5.0 53.1 1.0

Fluorine binding site 9 out of 10 in 7jy4

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Fluorine binding site 9 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1702

b:63.4
occ:1.00
 F31 A:W471702 0.0 63.4 1.0
C29 A:W471702 1.4 55.8 1.0
F30 A:W471702 2.2 56.1 1.0
F32 A:W471702 2.2 51.3 1.0
C10 A:W471702 2.4 54.3 1.0
HD22 A:LEU1122 2.9 80.6 1.0
C11 A:W471702 2.9 51.0 1.0
C9 A:W471702 3.5 53.1 1.0
HD21 A:LEU1122 3.6 80.6 1.0
HD13 A:LEU1122 3.6 80.4 1.0
CD2 A:LEU1122 3.7 67.1 1.0
HD11 A:LEU1198 4.0 69.5 1.0
HA A:ALA1200 4.1 68.4 1.0
HD11 A:LEU1122 4.2 80.4 1.0
C12 A:W471702 4.2 55.8 1.0
CD1 A:LEU1122 4.3 66.8 1.0
HD23 A:LEU1122 4.3 80.6 1.0
O A:MET1199 4.4 51.5 1.0
CG A:LEU1122 4.5 66.7 1.0
HB3 A:LEU1122 4.7 80.5 1.0
O A:ALA1200 4.7 56.2 1.0
C8 A:W471702 4.7 54.4 1.0
HA2 A:GLY1202 4.7 67.5 1.0
CD1 A:LEU1198 4.9 57.8 1.0
H A:GLY1202 4.9 56.0 1.0
CA A:ALA1200 4.9 56.8 1.0
C13 A:W471702 5.0 53.1 1.0
HD12 A:LEU1198 5.0 69.5 1.0

Fluorine binding site 10 out of 10 in 7jy4

Go back to Fluorine Binding Sites List in 7jy4
Fluorine binding site 10 out of 10 in the Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Halk in Complex with ((1S,2S)-1-(2,4-Difluorophenyl)-2-(2-(3-Methyl- 1H-Pyrazol-5-Yl)-4-(Trifluoromethyl)Phenoxy)Cyclopropyl)Methanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1702

b:51.3
occ:1.00
 F32 A:W471702 0.0 51.3 1.0
C29 A:W471702 1.4 55.8 1.0
F30 A:W471702 2.2 56.1 1.0
F31 A:W471702 2.2 63.4 1.0
C10 A:W471702 2.4 54.3 1.0
HD11 A:LEU1198 2.5 69.5 1.0
HA A:ALA1200 2.7 68.4 1.0
C9 A:W471702 2.7 53.1 1.0
O A:MET1199 2.9 51.5 1.0
HD12 A:LEU1198 3.2 69.5 1.0
CD1 A:LEU1198 3.2 57.8 1.0
HG A:LEU1198 3.4 71.7 1.0
C A:MET1199 3.5 50.9 1.0
CA A:ALA1200 3.5 56.8 1.0
C11 A:W471702 3.6 51.0 1.0
HD21 A:LEU1198 3.7 77.4 1.0
CG A:LEU1198 3.8 59.6 1.0
HD13 A:LEU1122 3.8 80.4 1.0
N A:ALA1200 3.8 52.5 1.0
H A:MET1199 3.9 56.1 1.0
HD13 A:LEU1198 4.0 69.5 1.0
C8 A:W471702 4.1 54.4 1.0
C A:ALA1200 4.2 58.7 1.0
HD11 A:LEU1122 4.3 80.4 1.0
CD2 A:LEU1198 4.3 64.4 1.0
H A:GLY1202 4.3 56.0 1.0
N A:MET1199 4.3 46.6 1.0
O A:ALA1200 4.3 56.2 1.0
HD22 A:LEU1122 4.4 80.6 1.0
CD1 A:LEU1122 4.5 66.8 1.0
CA A:MET1199 4.6 54.3 1.0
H A:ALA1200 4.6 63.2 1.0
CB A:ALA1200 4.6 59.3 1.0
HB2 A:ALA1200 4.7 71.3 1.0
HD21 A:LEU1122 4.7 80.6 1.0
HA2 A:GLY1202 4.7 67.5 1.0
HB1 A:ALA1200 4.7 71.3 1.0
C12 A:W471702 4.8 55.8 1.0
HD23 A:LEU1198 4.9 77.4 1.0
N5 A:W471702 4.9 48.5 1.0
HD22 A:LEU1198 4.9 77.4 1.0
C13 A:W471702 4.9 53.1 1.0
C4 A:W471702 5.0 57.4 1.0
CD2 A:LEU1122 5.0 67.1 1.0
N A:GLY1202 5.0 46.5 1.0

Reference:

I.Fujimori, T.Wakabayashi, M.Murakami, A.Okabe, T.Ishii, A.Mcgrath, H.Zou, K.S.Saikatendu, H.Imoto. Discovery of Novel and Highly Selective Cyclopropane Alk Inhibitors Through A Fragment-Assisted, Structure-Based Drug Design. Acs Omega V. 5 31984 2020.
ISSN: ESSN 2470-1343
PubMed: 33344853
DOI: 10.1021/ACSOMEGA.0C04900
Page generated: Fri Aug 2 08:07:36 2024

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