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Fluorine in PDB 3hcf: Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy

Enzymatic activity of Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy

All present enzymatic activity of Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy:
2.1.1.28;

Protein crystallography data

The structure of Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy, PDB code: 3hcf was solved by N.Drinkwater, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.84 / 2.70
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 93.514, 93.514, 187.535, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy (pdb code 3hcf). 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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy, PDB code: 3hcf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3hcf

Go back to Fluorine Binding Sites List in 3hcf
Fluorine binding site 1 out of 6 in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy


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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:59.0
occ:1.00
 FAC A:LT51001 0.0 59.0 1.0
CAN A:LT51001 1.4 58.4 1.0
FAE A:LT51001 2.2 57.3 1.0
FAD A:LT51001 2.3 56.9 1.0
CAL A:LT51001 2.4 57.8 1.0
CG2 A:VAL272 2.8 32.7 1.0
CE A:MET258 2.9 78.9 1.0
CAH A:LT51001 3.1 55.0 1.0
CAI A:LT51001 3.3 58.4 1.0
CG2 A:VAL53 3.7 44.2 1.0
SD A:MET258 3.9 62.5 1.0
CZ A:PHE182 4.1 54.1 1.0
CE2 A:PHE182 4.1 52.2 1.0
CB A:VAL272 4.3 37.5 1.0
CG1 A:VAL53 4.4 37.2 1.0
CAF A:LT51001 4.4 55.6 1.0
CB A:VAL53 4.5 43.0 1.0
CAK A:LT51001 4.5 59.8 1.0
CG2 A:VAL269 4.7 50.5 1.0
NH1 A:ARG44 4.8 41.7 1.0
CG1 A:VAL272 4.9 36.9 1.0

Fluorine binding site 2 out of 6 in 3hcf

Go back to Fluorine Binding Sites List in 3hcf
Fluorine binding site 2 out of 6 in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy


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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:56.9
occ:1.00
 FAD A:LT51001 0.0 56.9 1.0
CAN A:LT51001 1.4 58.4 1.0
FAE A:LT51001 2.2 57.3 1.0
FAC A:LT51001 2.3 59.0 1.0
CAL A:LT51001 2.4 57.8 1.0
CAH A:LT51001 3.0 55.0 1.0
NH1 A:ARG44 3.1 41.7 1.0
CZ A:ARG44 3.4 44.2 1.0
CAI A:LT51001 3.4 58.4 1.0
NE A:ARG44 3.6 46.5 1.0
CD A:ARG44 3.6 49.1 1.0
CG1 A:VAL53 3.7 37.2 1.0
CE A:MET258 3.8 78.9 1.0
SD A:MET258 4.0 62.5 1.0
NH2 A:ARG44 4.1 42.0 1.0
CAF A:LT51001 4.3 55.6 1.0
CG A:ARG44 4.4 51.0 1.0
CG2 A:VAL53 4.4 44.2 1.0
CB A:VAL53 4.5 43.0 1.0
OD1 A:ASN39 4.5 46.1 1.0
CAK A:LT51001 4.6 59.8 1.0
CB A:ARG44 4.7 51.0 1.0
CG2 A:VAL272 5.0 32.7 1.0

Fluorine binding site 3 out of 6 in 3hcf

Go back to Fluorine Binding Sites List in 3hcf
Fluorine binding site 3 out of 6 in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy


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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:57.3
occ:1.00
 FAE A:LT51001 0.0 57.3 1.0
CAN A:LT51001 1.4 58.4 1.0
FAD A:LT51001 2.2 56.9 1.0
FAC A:LT51001 2.2 59.0 1.0
CAL A:LT51001 2.3 57.8 1.0
CAI A:LT51001 2.5 58.4 1.0
NH1 A:ARG44 3.0 41.7 1.0
CE A:MET258 3.1 78.9 1.0
CG1 A:VAL269 3.2 56.1 1.0
CZ A:ARG44 3.4 44.2 1.0
NH2 A:ARG44 3.5 42.0 1.0
CAH A:LT51001 3.6 55.0 1.0
CAK A:LT51001 3.9 59.8 1.0
CG2 A:VAL269 4.0 50.5 1.0
SD A:MET258 4.0 62.5 1.0
CB A:VAL269 4.0 54.2 1.0
OD2 A:ASP267 4.2 56.2 1.0
NE A:ARG44 4.2 46.5 1.0
CG2 A:VAL272 4.5 32.7 1.0
CAM A:LT51001 4.7 64.5 1.0
CAF A:LT51001 4.7 55.6 1.0
CG A:ASP267 4.7 53.2 1.0
OD1 A:ASP267 4.8 53.1 1.0
CAG A:LT51001 4.8 56.4 1.0
OAB A:LT51001 4.8 64.2 1.0
CD A:ARG44 4.9 49.1 1.0
OD1 A:ASN39 4.9 46.1 1.0
CG A:MET258 4.9 50.8 1.0

Fluorine binding site 4 out of 6 in 3hcf

Go back to Fluorine Binding Sites List in 3hcf
Fluorine binding site 4 out of 6 in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy


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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:72.7
occ:1.00
 FAC B:LT51002 0.0 72.7 1.0
CAN B:LT51002 1.4 74.7 1.0
FAD B:LT51002 2.2 77.6 1.0
FAE B:LT51002 2.2 76.5 1.0
CAL B:LT51002 2.4 71.4 1.0
CE B:MET258 3.0 50.7 1.0
CAI B:LT51002 3.1 75.2 1.0
CG2 B:VAL272 3.1 21.8 1.0
CAH B:LT51002 3.3 66.2 1.0
CG2 B:VAL53 4.2 42.2 1.0
CG2 B:VAL269 4.2 51.5 1.0
CZ B:PHE182 4.3 54.9 1.0
CAK B:LT51002 4.4 73.5 1.0
CE2 B:PHE182 4.4 52.8 1.0
CAF B:LT51002 4.5 68.8 1.0
CG1 B:VAL269 4.6 58.3 1.0
SD B:MET258 4.6 63.5 1.0
CB B:VAL272 4.6 27.8 1.0
CB B:VAL269 4.9 54.7 1.0
O B:GLY271 4.9 47.2 1.0
NH1 B:ARG44 4.9 58.2 1.0
CAG B:LT51002 5.0 72.6 1.0
CG1 B:VAL53 5.0 43.9 1.0

Fluorine binding site 5 out of 6 in 3hcf

Go back to Fluorine Binding Sites List in 3hcf
Fluorine binding site 5 out of 6 in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy


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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:77.6
occ:1.00
 FAD B:LT51002 0.0 77.6 1.0
CAN B:LT51002 1.3 74.7 1.0
FAC B:LT51002 2.2 72.7 1.0
FAE B:LT51002 2.2 76.5 1.0
CAL B:LT51002 2.3 71.4 1.0
CAH B:LT51002 2.7 66.2 1.0
CAI B:LT51002 3.6 75.2 1.0
CG1 B:VAL53 3.6 43.9 1.0
CE B:MET258 3.7 50.7 1.0
CG2 B:VAL53 3.8 42.2 1.0
O B:HOH321 3.9 47.6 1.0
CD B:ARG44 4.0 61.2 1.0
CAF B:LT51002 4.1 68.8 1.0
NH1 B:ARG44 4.1 58.2 1.0
NE B:ARG44 4.2 62.5 1.0
CB B:VAL53 4.3 43.8 1.0
CZ B:ARG44 4.3 60.8 1.0
CE B:LYS57 4.7 33.4 1.0
CAK B:LT51002 4.8 73.5 1.0
SD B:MET258 4.8 63.5 1.0
CG2 B:VAL272 4.8 21.8 1.0
CAG B:LT51002 4.9 72.6 1.0
CG B:ARG44 5.0 64.5 1.0

Fluorine binding site 6 out of 6 in 3hcf

Go back to Fluorine Binding Sites List in 3hcf
Fluorine binding site 6 out of 6 in the Crystal Structure of Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy


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 Hpnmt in Complex with 3-Trifluoromethyl Phenylethanolamine and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1002

b:76.5
occ:1.00
 FAE B:LT51002 0.0 76.5 1.0
CAN B:LT51002 1.4 74.7 1.0
FAD B:LT51002 2.2 77.6 1.0
FAC B:LT51002 2.2 72.7 1.0
CAL B:LT51002 2.4 71.4 1.0
NH1 B:ARG44 2.7 58.2 1.0
CAI B:LT51002 2.8 75.2 1.0
CZ B:ARG44 3.0 60.8 1.0
CE B:MET258 3.1 50.7 1.0
NH2 B:ARG44 3.4 59.4 1.0
CAH B:LT51002 3.5 66.2 1.0
NE B:ARG44 3.5 62.5 1.0
CG1 B:VAL269 3.7 58.3 1.0
OD1 B:ASP267 3.9 64.0 1.0
CD B:ARG44 4.0 61.2 1.0
CAK B:LT51002 4.2 73.5 1.0
SD B:MET258 4.4 63.5 1.0
CG2 B:VAL269 4.6 51.5 1.0
CB B:VAL269 4.6 54.7 1.0
OD2 B:ASP267 4.6 56.9 1.0
CG B:ASP267 4.6 63.3 1.0
CAF B:LT51002 4.7 68.8 1.0
OD1 B:ASN39 4.7 59.0 1.0
CAG B:LT51002 4.9 72.6 1.0
OAB B:LT51002 5.0 63.5 1.0

Reference:

N.Drinkwater, C.L.Gee, M.Puri, K.R.Criscione, M.J.Mcleish, G.L.Grunewald, J.L.Martin. Molecular Recognition of Physiological Substrate Noradrenaline By the Adrenaline-Synthesizing Enzyme Pnmt and Factors Influencing Its Methyltransferase Activity. Biochem.J. V. 422 463 2009.
ISSN: ISSN 0264-6021
PubMed: 19570037
DOI: 10.1042/BJ20090702
Page generated: Wed Jul 31 19:10:57 2024

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