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Fluorine in PDB 3hcc: Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy

Enzymatic activity of Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy

All present enzymatic activity of Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy:
2.1.1.28;

Protein crystallography data

The structure of Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy, PDB code: 3hcc was solved by N.Drinkwater, J.L.Martin, C.L.Gee, M.Puri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.95 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.720, 94.720, 186.210, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 24

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy (pdb code 3hcc). 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy, PDB code: 3hcc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 3hcc

Go back to Fluorine Binding Sites List in 3hcc
Fluorine binding site 1 out of 6 in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:87.2
occ:1.00
 F1 A:LT32001 0.0 87.2 1.0
C11 A:LT32001 1.3 85.4 1.0
F3 A:LT32001 2.2 86.8 1.0
F2 A:LT32001 2.2 85.9 1.0
C5 A:LT32001 2.3 79.5 1.0
NH1 A:ARG44 2.9 54.3 1.0
C10 A:LT32001 2.9 78.2 1.0
CG1 A:VAL269 3.1 55.2 1.0
C4 A:LT32001 3.1 78.0 1.0
C6 A:LT32001 3.5 74.0 1.0
CZ A:ARG44 3.5 60.0 1.0
OD2 A:ASP267 3.7 49.6 1.0
C3 A:LT32001 3.8 78.4 1.0
CE A:MET258 3.8 58.8 1.0
NH2 A:ARG44 3.8 60.1 1.0
CB A:VAL269 3.9 52.5 1.0
CG2 A:VAL269 4.1 49.5 1.0
C9 A:LT32001 4.2 77.1 1.0
NE A:ARG44 4.4 62.7 1.0
CG A:ASP267 4.4 51.4 1.0
OD1 A:ASN39 4.5 43.8 1.0
OD1 A:ASP267 4.6 52.9 1.0
C7 A:LT32001 4.6 73.5 1.0
SD A:MET258 4.6 57.2 1.0
C12 A:LT32001 4.6 79.6 1.0
C2 A:LT32001 4.8 80.2 1.0
CG2 A:VAL272 4.9 41.3 1.0
CD A:ARG44 4.9 59.4 1.0
C8 A:LT32001 4.9 74.8 1.0
C1 A:LT32001 5.0 79.2 1.0

Fluorine binding site 2 out of 6 in 3hcc

Go back to Fluorine Binding Sites List in 3hcc
Fluorine binding site 2 out of 6 in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:86.8
occ:1.00
 F3 A:LT32001 0.0 86.8 1.0
C11 A:LT32001 1.3 85.4 1.0
F1 A:LT32001 2.2 87.2 1.0
F2 A:LT32001 2.2 85.9 1.0
C5 A:LT32001 2.3 79.5 1.0
C6 A:LT32001 2.7 74.0 1.0
CE A:MET258 3.2 58.8 1.0
C10 A:LT32001 3.6 78.2 1.0
CG2 A:VAL53 3.6 33.2 1.0
CG2 A:VAL272 3.7 41.3 1.0
NH1 A:ARG44 4.0 54.3 1.0
CG1 A:VAL53 4.0 40.9 1.0
SD A:MET258 4.1 57.2 1.0
C7 A:LT32001 4.1 73.5 1.0
CB A:VAL53 4.3 41.2 1.0
CZ A:ARG44 4.4 60.0 1.0
C4 A:LT32001 4.5 78.0 1.0
CZ A:PHE182 4.6 44.4 1.0
NE A:ARG44 4.7 62.7 1.0
C9 A:LT32001 4.8 77.1 1.0
CG1 A:VAL269 4.8 55.2 1.0
CD A:ARG44 4.8 59.4 1.0
O A:HOH370 4.8 49.8 1.0
CE2 A:PHE182 4.8 41.5 1.0
NH2 A:ARG44 4.9 60.1 1.0
C8 A:LT32001 4.9 74.8 1.0

Fluorine binding site 3 out of 6 in 3hcc

Go back to Fluorine Binding Sites List in 3hcc
Fluorine binding site 3 out of 6 in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2001

b:85.9
occ:1.00
 F2 A:LT32001 0.0 85.9 1.0
C11 A:LT32001 1.3 85.4 1.0
F1 A:LT32001 2.2 87.2 1.0
F3 A:LT32001 2.2 86.8 1.0
C5 A:LT32001 2.3 79.5 1.0
C10 A:LT32001 3.0 78.2 1.0
CG2 A:VAL272 3.1 41.3 1.0
C6 A:LT32001 3.3 74.0 1.0
CE2 A:PHE182 3.4 41.5 1.0
C4 A:LT32001 3.4 78.0 1.0
CG2 A:VAL269 3.7 49.5 1.0
CZ A:PHE182 3.7 44.4 1.0
CE A:MET258 3.8 58.8 1.0
CG1 A:VAL269 4.2 55.2 1.0
CB A:VAL269 4.2 52.5 1.0
C9 A:LT32001 4.3 77.1 1.0
CD2 A:PHE182 4.3 39.2 1.0
C12 A:LT32001 4.5 79.6 1.0
CB A:VAL272 4.5 43.9 1.0
C7 A:LT32001 4.5 73.5 1.0
CB A:ALA216 4.5 55.6 1.0
C3 A:LT32001 4.7 78.4 1.0
O A:GLY271 4.7 48.1 1.0
CG1 A:VAL272 4.8 41.4 1.0
CA A:ALA216 4.8 55.5 1.0
CE1 A:PHE182 4.9 44.0 1.0
C8 A:LT32001 4.9 74.8 1.0
NH1 A:ARG44 5.0 54.3 1.0

Fluorine binding site 4 out of 6 in 3hcc

Go back to Fluorine Binding Sites List in 3hcc
Fluorine binding site 4 out of 6 in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2002

b:62.6
occ:1.00
 F1 B:LT32002 0.0 62.6 1.0
C11 B:LT32002 1.3 60.8 1.0
F2 B:LT32002 2.2 59.7 1.0
F3 B:LT32002 2.2 63.3 1.0
C5 B:LT32002 2.3 56.2 1.0
NH1 B:ARG44 2.9 77.6 1.0
C10 B:LT32002 3.0 56.3 1.0
C4 B:LT32002 3.2 52.5 1.0
C6 B:LT32002 3.4 54.0 1.0
CZ B:ARG44 3.5 76.4 1.0
CE B:MET258 3.5 41.5 1.0
CG2 B:VAL269 3.5 43.4 1.0
C3 B:LT32002 3.7 52.7 1.0
OD1 B:ASP267 3.8 43.5 1.0
CB B:VAL269 3.8 45.0 1.0
NH2 B:ARG44 3.9 73.8 1.0
CG1 B:VAL269 3.9 39.5 1.0
NE B:ARG44 4.2 78.6 1.0
C9 B:LT32002 4.2 55.0 1.0
CG B:ASP267 4.3 46.8 1.0
OD2 B:ASP267 4.4 47.7 1.0
C7 B:LT32002 4.6 54.6 1.0
CD B:ARG44 4.6 77.4 1.0
C12 B:LT32002 4.6 50.9 1.0
OD1 B:ASN39 4.8 45.4 1.0
C8 B:LT32002 4.9 53.5 1.0
CG2 B:VAL272 5.0 29.3 1.0

Fluorine binding site 5 out of 6 in 3hcc

Go back to Fluorine Binding Sites List in 3hcc
Fluorine binding site 5 out of 6 in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2002

b:63.3
occ:1.00
 F3 B:LT32002 0.0 63.3 1.0
C11 B:LT32002 1.3 60.8 1.0
F2 B:LT32002 2.2 59.7 1.0
F1 B:LT32002 2.2 62.6 1.0
C5 B:LT32002 2.3 56.2 1.0
C6 B:LT32002 2.6 54.0 1.0
CE B:MET258 3.4 41.5 1.0
C10 B:LT32002 3.6 56.3 1.0
CG2 B:VAL53 3.7 40.5 1.0
CG2 B:VAL272 3.7 29.3 1.0
CG1 B:VAL53 3.8 39.9 1.0
C7 B:LT32002 4.0 54.6 1.0
NH1 B:ARG44 4.1 77.6 1.0
CB B:VAL53 4.2 39.0 1.0
CZ B:PHE182 4.2 37.9 1.0
CZ B:ARG44 4.3 76.4 1.0
NE B:ARG44 4.4 78.6 1.0
CD B:ARG44 4.4 77.4 1.0
C4 B:LT32002 4.5 52.5 1.0
CE2 B:PHE182 4.5 36.5 1.0
C9 B:LT32002 4.7 55.0 1.0
CG1 B:VAL269 4.8 39.5 1.0
C8 B:LT32002 4.9 53.5 1.0
NH2 B:ARG44 4.9 73.8 1.0

Fluorine binding site 6 out of 6 in 3hcc

Go back to Fluorine Binding Sites List in 3hcc
Fluorine binding site 6 out of 6 in the Crystal Structure of Hpnmt in Complex with Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene 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 Anti-9-Amino-5- (Trifluromethyl) Benzonorbornene and Adohcy within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2002

b:59.7
occ:1.00
 F2 B:LT32002 0.0 59.7 1.0
C11 B:LT32002 1.3 60.8 1.0
F3 B:LT32002 2.2 63.3 1.0
F1 B:LT32002 2.2 62.6 1.0
C5 B:LT32002 2.3 56.2 1.0
C10 B:LT32002 2.9 56.3 1.0
C4 B:LT32002 3.2 52.5 1.0
CE2 B:PHE182 3.3 36.5 1.0
C6 B:LT32002 3.4 54.0 1.0
CG2 B:VAL272 3.4 29.3 1.0
CG1 B:VAL269 3.5 39.5 1.0
CZ B:PHE182 3.7 37.9 1.0
CG2 B:VAL269 3.8 43.4 1.0
CD2 B:PHE182 4.1 36.6 1.0
CB B:VAL269 4.2 45.0 1.0
C12 B:LT32002 4.2 50.9 1.0
C9 B:LT32002 4.2 55.0 1.0
CE B:MET258 4.3 41.5 1.0
CB B:ALA216 4.3 39.6 1.0
C3 B:LT32002 4.4 52.7 1.0
C7 B:LT32002 4.6 54.6 1.0
CE1 B:PHE182 4.7 37.2 1.0
O B:GLY271 4.7 47.0 1.0
CA B:ALA216 4.8 42.6 1.0
CB B:VAL272 4.8 36.2 1.0
C8 B:LT32002 4.9 53.5 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 19:10:58 2024

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