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Fluorine in PDB 2g71: Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy

Enzymatic activity of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy

All present enzymatic activity of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy:
2.1.1.28;

Protein crystallography data

The structure of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy, PDB code: 2g71 was solved by J.D.A.Tyndall, C.L.Gee, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.96 / 2.20
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.150, 94.150, 188.190, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 25.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy (pdb code 2g71). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy, PDB code: 2g71:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 1 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3001

b:76.9
occ:1.00
 F4 A:FTS3001 0.0 76.9 1.0
C10 A:FTS3001 1.3 70.7 1.0
C2 A:FTS3001 2.4 67.4 1.0
O A:HOH3120 2.8 51.3 1.0
C3 A:FTS3001 3.0 67.1 1.0
CB A:ALA186 3.2 48.6 1.0
CE2 A:TYR222 3.4 41.5 1.0
O A:PHE182 3.5 45.8 1.0
N1 A:FTS3001 3.6 65.4 1.0
CZ A:TYR222 3.7 42.5 1.0
CD2 A:TYR222 3.7 41.5 1.0
OE2 A:GLU219 3.9 48.9 1.0
CB A:PHE182 4.0 41.5 1.0
OH A:TYR222 4.1 44.3 1.0
CE1 A:TYR222 4.2 42.4 1.0
CG A:TYR222 4.2 41.1 1.0
CA A:ALA186 4.3 47.7 1.0
C9 A:FTS3001 4.4 66.2 1.0
SD A:SAH2001 4.4 47.9 1.0
C A:PHE182 4.4 44.6 1.0
CD1 A:TYR222 4.5 42.4 1.0
CA A:PHE182 4.7 42.8 1.0
C1 A:FTS3001 4.7 64.6 1.0
OH A:TYR35 4.8 38.1 1.0
C5' A:SAH2001 4.8 47.0 1.0
CD2 A:PHE182 4.8 39.0 1.0
CG A:PHE182 4.8 41.1 1.0
N A:ALA186 4.9 48.1 1.0
CD A:GLU219 5.0 45.8 1.0

Fluorine binding site 2 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 2 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3001

b:90.1
occ:1.00
 F1 A:FTS3001 0.0 90.1 1.0
C13 A:FTS3001 1.3 89.1 1.0
F2 A:FTS3001 2.1 91.7 1.0
F3 A:FTS3001 2.1 90.9 1.0
C12 A:FTS3001 2.4 86.9 1.0
CA A:GLY54 3.0 37.9 1.0
O A:ARG44 3.0 45.3 1.0
OH A:TYR126 3.3 36.2 1.0
CE2 A:TYR126 3.6 33.0 1.0
N A:GLY54 3.6 38.9 1.0
CD2 A:LEU47 3.7 41.6 1.0
O A:HOH3012 3.7 44.0 1.0
C11 A:FTS3001 3.8 80.7 1.0
CA A:GLY45 3.8 48.1 1.0
CZ A:TYR126 3.9 34.8 1.0
C A:ARG44 4.0 45.6 1.0
C A:GLY54 4.3 38.0 1.0
C A:GLY45 4.3 50.3 1.0
N A:GLY45 4.4 46.5 1.0
CG1 A:VAL53 4.5 37.0 1.0
O A:GLY45 4.5 52.4 1.0
N2 A:FTS3001 4.6 77.3 1.0
C A:VAL53 4.6 38.6 1.0
O A:ASN39 4.7 40.8 1.0
CD2 A:TYR126 4.8 36.0 1.0
O A:GLY54 4.8 36.6 1.0

Fluorine binding site 3 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 3 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3001

b:91.7
occ:1.00
 F2 A:FTS3001 0.0 91.7 1.0
C13 A:FTS3001 1.3 89.1 1.0
F1 A:FTS3001 2.1 90.1 1.0
F3 A:FTS3001 2.1 90.9 1.0
C12 A:FTS3001 2.4 86.9 1.0
OH A:TYR126 2.9 36.2 1.0
C11 A:FTS3001 3.0 80.7 1.0
CD2 A:TYR40 3.0 30.9 1.0
CE2 A:TYR126 3.1 33.0 1.0
CE2 A:TYR40 3.2 28.1 1.0
CZ A:TYR126 3.4 34.8 1.0
O A:ASN39 3.9 40.8 1.0
N2 A:FTS3001 3.9 77.3 1.0
CG A:TYR40 4.1 31.8 1.0
NZ A:LYS57 4.2 43.3 1.0
CZ A:TYR40 4.3 31.1 1.0
CD2 A:TYR126 4.3 36.0 1.0
CA A:TYR40 4.3 38.8 1.0
O A:ARG44 4.4 45.3 1.0
CE A:LYS57 4.5 42.3 1.0
CB A:TYR40 4.5 34.9 1.0
CA A:GLY54 4.6 37.9 1.0
CA A:GLY45 4.6 48.1 1.0
CE1 A:TYR126 4.7 34.7 1.0
C A:ASN39 4.8 39.4 1.0
OH A:TYR40 4.9 29.9 1.0
CD1 A:TYR40 5.0 32.7 1.0

Fluorine binding site 4 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 4 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F3001

b:90.9
occ:1.00
 F3 A:FTS3001 0.0 90.9 1.0
C13 A:FTS3001 1.3 89.1 1.0
F2 A:FTS3001 2.1 91.7 1.0
F1 A:FTS3001 2.1 90.1 1.0
C12 A:FTS3001 2.4 86.9 1.0
CA A:GLY54 3.0 37.9 1.0
CE A:LYS57 3.0 42.3 1.0
C11 A:FTS3001 3.1 80.7 1.0
N2 A:FTS3001 3.3 77.3 1.0
NZ A:LYS57 3.4 43.3 1.0
N A:GLY54 3.6 38.9 1.0
C A:VAL53 4.1 38.6 1.0
O A:VAL53 4.1 40.2 1.0
C A:GLY54 4.1 38.0 1.0
CE2 A:TYR126 4.2 33.0 1.0
O A:GLY54 4.2 36.6 1.0
CG1 A:VAL53 4.3 37.0 1.0
CD A:LYS57 4.4 44.3 1.0
CE2 A:TYR40 4.5 28.1 1.0
O A:ARG44 4.6 45.3 1.0
CB A:LYS57 4.6 38.4 1.0
CG A:LYS57 4.6 41.6 1.0
OH A:TYR126 4.7 36.2 1.0
S1 A:FTS3001 4.8 73.8 1.0
CD2 A:TYR40 4.9 30.9 1.0
CG2 A:VAL53 4.9 37.3 1.0
O A:HOH3012 4.9 44.0 1.0
CZ A:TYR126 4.9 34.8 1.0

Fluorine binding site 5 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 5 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F3002

b:73.0
occ:1.00
 F4 B:FTS3002 0.0 73.0 1.0
C10 B:FTS3002 1.3 68.4 1.0
C2 B:FTS3002 2.4 65.2 1.0
C3 B:FTS3002 3.0 65.7 1.0
O B:HOH3158 3.1 52.9 1.0
CB B:ALA186 3.2 41.7 1.0
CZ B:TYR222 3.4 46.2 1.0
CE2 B:TYR222 3.4 45.5 1.0
O B:PHE182 3.5 38.2 1.0
N1 B:FTS3002 3.6 63.1 1.0
OH B:TYR222 3.7 47.8 1.0
CE1 B:TYR222 3.8 43.9 1.0
CD2 B:TYR222 3.8 44.7 1.0
SD B:SAH2002 4.0 40.0 1.0
CB B:PHE182 4.2 35.5 1.0
CD1 B:TYR222 4.2 45.3 1.0
CG B:TYR222 4.2 44.9 1.0
OE2 B:GLU219 4.3 47.5 1.0
C9 B:FTS3002 4.4 64.3 1.0
C5' B:SAH2002 4.5 33.6 1.0
C B:PHE182 4.6 37.5 1.0
CA B:ALA186 4.6 41.2 1.0
OH B:TYR35 4.6 44.6 1.0
CE1 B:TYR35 4.7 43.5 1.0
C1 B:FTS3002 4.8 62.6 1.0
OH B:TYR27 4.8 47.8 1.0
CG B:SAH2002 4.9 36.4 1.0
CA B:PHE182 4.9 36.1 1.0

Fluorine binding site 6 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 6 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F3002

b:82.0
occ:1.00
 F1 B:FTS3002 0.0 82.0 1.0
C13 B:FTS3002 1.3 82.5 1.0
F2 B:FTS3002 2.1 83.4 1.0
F3 B:FTS3002 2.1 84.7 1.0
C12 B:FTS3002 2.4 81.2 1.0
OH B:TYR126 3.1 41.7 1.0
CA B:GLY54 3.2 39.9 1.0
O B:ARG44 3.3 54.0 1.0
CE2 B:TYR126 3.4 38.6 1.0
C11 B:FTS3002 3.6 77.8 1.0
CZ B:TYR126 3.7 40.1 1.0
N B:GLY54 3.9 41.1 1.0
CA B:GLY45 3.9 53.5 1.0
C B:ARG44 4.1 52.7 1.0
CD2 B:LEU47 4.2 40.3 1.0
N2 B:FTS3002 4.4 75.6 1.0
CD2 B:TYR40 4.4 38.8 1.0
O B:HOH3082 4.4 53.6 1.0
N B:GLY45 4.4 52.7 1.0
O B:ASN39 4.5 44.6 1.0
C B:GLY54 4.6 38.4 1.0
C B:GLY45 4.6 53.3 1.0
CD2 B:TYR126 4.7 36.7 1.0
CE2 B:TYR40 4.7 37.4 1.0
C B:VAL53 4.7 41.6 1.0
CG1 B:VAL53 4.7 41.8 1.0
CE B:LYS57 4.8 42.6 1.0
O B:GLY45 4.9 55.1 1.0
NZ B:LYS57 4.9 47.0 1.0

Fluorine binding site 7 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 7 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F3002

b:83.4
occ:1.00
 F2 B:FTS3002 0.0 83.4 1.0
C13 B:FTS3002 1.3 82.5 1.0
F1 B:FTS3002 2.1 82.0 1.0
F3 B:FTS3002 2.1 84.7 1.0
C12 B:FTS3002 2.4 81.2 1.0
NZ B:LYS57 3.1 47.0 1.0
CE B:LYS57 3.2 42.6 1.0
CE2 B:TYR40 3.3 37.4 1.0
CE2 B:TYR126 3.5 38.6 1.0
C11 B:FTS3002 3.5 77.8 1.0
CD2 B:TYR40 3.6 38.8 1.0
N2 B:FTS3002 3.7 75.6 1.0
OH B:TYR126 3.9 41.7 1.0
CA B:GLY54 4.1 39.9 1.0
CZ B:TYR126 4.2 40.1 1.0
CZ B:TYR40 4.4 34.9 1.0
CD2 B:TYR126 4.5 36.7 1.0
CE1 B:TYR85 4.6 36.9 1.0
CD1 B:TYR85 4.6 32.5 1.0
CD B:LYS57 4.7 45.6 1.0
CZ B:TYR85 4.7 35.5 1.0
CG B:TYR85 4.8 33.6 1.0
N B:GLY54 4.8 41.1 1.0
OH B:TYR40 4.8 34.7 1.0
CE2 B:TYR85 4.9 36.0 1.0
CG B:TYR40 4.9 38.4 1.0
CD2 B:TYR85 4.9 32.7 1.0
O B:ASN39 4.9 44.6 1.0

Fluorine binding site 8 out of 8 in 2g71

Go back to Fluorine Binding Sites List in 2g71
Fluorine binding site 8 out of 8 in the Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Hpnmt with Inhibitor 3-Fluoromethyl-7-Trifluoropropyl- Thiq and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F3002

b:84.7
occ:1.00
 F3 B:FTS3002 0.0 84.7 1.0
C13 B:FTS3002 1.3 82.5 1.0
F1 B:FTS3002 2.1 82.0 1.0
F2 B:FTS3002 2.1 83.4 1.0
C12 B:FTS3002 2.4 81.2 1.0
C11 B:FTS3002 2.8 77.8 1.0
CA B:GLY54 2.9 39.9 1.0
N2 B:FTS3002 3.0 75.6 1.0
N B:GLY54 3.1 41.1 1.0
CE B:LYS57 3.2 42.6 1.0
C B:VAL53 3.3 41.6 1.0
CG1 B:VAL53 3.4 41.8 1.0
O B:VAL53 3.5 42.7 1.0
NZ B:LYS57 3.6 47.0 1.0
CG2 B:VAL53 4.0 39.4 1.0
O B:ARG44 4.0 54.0 1.0
CB B:VAL53 4.1 41.9 1.0
C B:GLY54 4.2 38.4 1.0
S1 B:FTS3002 4.3 72.8 1.0
CA B:VAL53 4.3 41.1 1.0
O1 B:FTS3002 4.5 73.7 1.0
O B:GLY54 4.5 36.7 1.0
CD B:LYS57 4.6 45.6 1.0
O B:HOH3082 4.7 53.6 1.0
O2 B:FTS3002 4.7 74.2 1.0
CB B:LYS57 4.8 40.1 1.0
CG B:LYS57 4.8 45.6 1.0
CE2 B:TYR40 5.0 37.4 1.0

Reference:

C.L.Gee, N.Drinkwater, J.D.A.Tyndall, G.L.Grunewald, Q.Wu, M.J.Mcleish, J.L.Martin. Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase J.Med.Chem. V. 50 4845 2007.
ISSN: ISSN 0022-2623
PubMed: 17845018
DOI: 10.1021/JM0703385
Page generated: Wed Jul 31 14:31:08 2024

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