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Chlorine in PDB 1n7i: The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046

Enzymatic activity of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046

All present enzymatic activity of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046:
2.1.1.28;

Protein crystallography data

The structure of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046, PDB code: 1n7i was solved by F.M.Mcmillan, J.Archbold, M.J.Mcleish, J.M.Caine, K.R.Criscione, G.L.Grunewald, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.92 / 2.80
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 94.350, 94.350, 186.550, 90.00, 90.00, 90.00
R / Rfree (%) 22.7 / 28.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046 (pdb code 1n7i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046, PDB code: 1n7i:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1n7i

Go back to Chlorine Binding Sites List in 1n7i
Chlorine binding site 1 out of 4 in the The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3002

b:31.7
occ:1.00
 CL1 A:LY13002 0.0 31.7 1.0
C7 A:LY13002 1.5 36.9 1.0
C6 A:LY13002 2.4 36.6 1.0
C8 A:LY13002 2.6 37.8 1.0
CL2 A:LY13002 3.1 33.4 1.0
CG1 A:VAL53 3.2 42.0 1.0
CB A:VAL53 3.5 42.2 1.0
NZ A:LYS57 3.7 32.2 1.0
C5 A:LY13002 3.7 37.7 1.0
CG2 A:VAL53 3.8 43.3 1.0
C8A A:LY13002 3.8 39.1 1.0
CD A:ARG44 4.0 39.3 1.0
CE A:LYS57 4.1 32.1 1.0
O A:ASN39 4.1 45.6 1.0
CE A:MET258 4.1 46.2 1.0
C4A A:LY13002 4.3 38.7 1.0
CB A:ARG44 4.5 41.1 1.0
CG A:ARG44 4.6 40.0 1.0
NH1 A:ARG44 4.7 38.9 1.0
CZ A:PHE182 4.7 54.4 1.0
NE A:ARG44 4.8 40.3 1.0
CD A:LYS57 4.8 32.0 1.0
CB A:ASN39 4.9 42.5 1.0
CA A:VAL53 5.0 41.6 1.0

Chlorine binding site 2 out of 4 in 1n7i

Go back to Chlorine Binding Sites List in 1n7i
Chlorine binding site 2 out of 4 in the The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl3002

b:33.4
occ:1.00
 CL2 A:LY13002 0.0 33.4 1.0
C8 A:LY13002 1.5 37.8 1.0
C8A A:LY13002 2.5 39.1 1.0
C7 A:LY13002 2.6 36.9 1.0
CE A:MET258 2.8 46.2 1.0
C1 A:LY13002 2.9 40.3 1.0
CL1 A:LY13002 3.1 31.7 1.0
NH1 A:ARG44 3.2 38.9 1.0
CZ A:ARG44 3.6 39.5 1.0
C4A A:LY13002 3.8 38.7 1.0
C6 A:LY13002 3.9 36.6 1.0
N1 A:LY13002 3.9 40.4 1.0
SD A:MET258 4.1 48.9 1.0
NE A:ARG44 4.1 40.3 1.0
NH2 A:ARG44 4.2 39.4 1.0
CG2 A:VAL272 4.3 37.7 1.0
CD A:ARG44 4.3 39.3 1.0
CG2 A:VAL269 4.3 47.5 1.0
C5 A:LY13002 4.3 37.7 1.0
CG1 A:VAL53 4.5 42.0 1.0
CG1 A:VAL269 4.5 45.7 1.0
CB A:VAL269 4.6 46.4 1.0
OD2 A:ASP267 4.7 48.1 1.0
CG A:MET258 4.8 43.3 1.0
CE2 A:PHE182 4.8 53.9 1.0
OD1 A:ASN39 4.9 42.5 1.0
CG2 A:VAL53 4.9 43.3 1.0

Chlorine binding site 3 out of 4 in 1n7i

Go back to Chlorine Binding Sites List in 1n7i
Chlorine binding site 3 out of 4 in the The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3003

b:19.5
occ:1.00
 CL1 B:LY13003 0.0 19.5 1.0
C7 B:LY13003 1.5 24.3 1.0
C6 B:LY13003 2.4 26.2 1.0
C8 B:LY13003 2.6 24.2 1.0
CL2 B:LY13003 3.0 19.8 1.0
CG1 B:VAL553 3.2 38.7 1.0
CB B:VAL553 3.5 38.7 1.0
CG2 B:VAL553 3.7 38.1 1.0
C5 B:LY13003 3.7 27.9 1.0
C8A B:LY13003 3.8 29.4 1.0
CD B:ARG544 3.9 49.2 1.0
NZ B:LYS557 4.0 33.4 1.0
C4A B:LY13003 4.3 29.7 1.0
CE B:LYS557 4.3 33.7 1.0
O B:ASN539 4.4 50.1 1.0
NH1 B:ARG544 4.4 45.2 1.0
CE B:MET758 4.4 54.2 1.0
CG B:ARG544 4.5 51.2 1.0
CB B:ARG544 4.6 51.6 1.0
NE B:ARG544 4.6 47.3 1.0
CD B:LYS557 4.8 34.3 1.0
CZ B:ARG544 4.8 45.6 1.0
CZ B:PHE682 4.8 33.1 1.0
OD1 B:ASN539 4.9 51.7 1.0
CA B:VAL553 4.9 39.3 1.0

Chlorine binding site 4 out of 4 in 1n7i

Go back to Chlorine Binding Sites List in 1n7i
Chlorine binding site 4 out of 4 in the The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of Phenylethanolamine N-Methyltransferase in Complex with S-Adenosylhomocysteine and the Inhibitor LY134046 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl3003

b:19.8
occ:1.00
 CL2 B:LY13003 0.0 19.8 1.0
C8 B:LY13003 1.5 24.2 1.0
C8A B:LY13003 2.5 29.4 1.0
C7 B:LY13003 2.6 24.3 1.0
C1 B:LY13003 2.9 33.4 1.0
CL1 B:LY13003 3.0 19.5 1.0
CE B:MET758 3.1 54.2 1.0
NH1 B:ARG544 3.3 45.2 1.0
CZ B:ARG544 3.7 45.6 1.0
C4A B:LY13003 3.8 29.7 1.0
C6 B:LY13003 3.8 26.2 1.0
N1 B:LY13003 3.9 33.7 1.0
CG2 B:VAL772 4.1 32.0 1.0
OD1 B:ASP767 4.2 44.1 1.0
SD B:MET758 4.2 54.9 1.0
NH2 B:ARG544 4.2 46.0 1.0
CG2 B:VAL769 4.2 50.0 1.0
NE B:ARG544 4.3 47.3 1.0
CG1 B:VAL769 4.3 48.1 1.0
C5 B:LY13003 4.3 27.9 1.0
CB B:VAL769 4.5 47.8 1.0
CG1 B:VAL553 4.5 38.7 1.0
CD B:ARG544 4.6 49.2 1.0
OD1 B:ASN539 4.6 51.7 1.0
CG2 B:VAL553 5.0 38.1 1.0

Reference:

F.M.Mcmillan, J.Archbold, M.J.Mcleish, J.M.Caine, K.R.Criscione, G.L.Grunewald, J.L.Martin. Molecular Recognition of Sub-Micromolar Inhibitors By the Epinephrine-Synthesizing Enzyme Phenylethanolamine N-Methyltransferase. J.Med.Chem. V. 47 37 2004.
ISSN: ISSN 0022-2623
PubMed: 14695818
DOI: 10.1021/JM0205752
Page generated: Sat Dec 12 08:43:16 2020

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