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Chlorine in PDB 7twu: Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah)

Enzymatic activity of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah)

All present enzymatic activity of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah):
2.1.1.28;

Protein crystallography data

The structure of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah), PDB code: 7twu was solved by R.K.Harijan, N.Mahmoodi, Y.V.T.Minnow, J.B.Bonanno, S.C.Almo, V.L.Schramm, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.37 / 2.10
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 93.754, 93.754, 188.203, 90, 90, 90
R / Rfree (%) 20.1 / 23.5

Other elements in 7twu:

The structure of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah) also contains other interesting chemical elements:

Cadmium (Cd) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah) (pdb code 7twu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah), PDB code: 7twu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7twu

Go back to Chlorine Binding Sites List in 7twu
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:84.5
occ:1.00
 CL1 B:KNX301 0.0 84.5 1.0
C27 B:KNX301 1.7 66.1 1.0
C26 B:KNX301 2.7 64.8 1.0
C21 B:KNX301 2.7 65.8 1.0
CL2 B:KNX301 3.0 71.9 1.0
C22 B:KNX301 3.0 65.2 1.0
CE B:MET258 3.6 56.0 1.0
NH1 B:ARG44 3.8 66.3 1.0
CG1 B:VAL269 3.8 65.7 1.0
C25 B:KNX301 4.0 64.1 1.0
CG2 B:VAL272 4.0 48.2 1.0
C20 B:KNX301 4.0 60.3 1.0
CG2 B:VAL269 4.3 60.2 1.0
CE1 B:PHE182 4.3 53.5 1.0
CZ B:PHE182 4.4 55.1 1.0
OD2 B:ASP267 4.4 75.8 1.0
N6 B:KNX301 4.4 63.7 1.0
CB B:VAL269 4.5 66.5 1.0
C24 B:KNX301 4.5 62.3 1.0
CZ B:ARG44 4.6 74.4 1.0
ND2 B:ASN39 4.9 62.2 1.0

Chlorine binding site 2 out of 2 in 7twu

Go back to Chlorine Binding Sites List in 7twu
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Phenylethanolamine N-Methyltransferase (Pnmt) in Complex with (2S)-2-Amino-4-(((5-(6-Amino-9H-Purin-9-Yl)-3, 4-Dihydroxytetrahydrofuran-2-Yl)Methyl)(4-(7,8-Dichloro-1,2,3,4- Tetrahydroisoquinolin-4-Yl)Butyl)Amino)Butanoic Acid and Adohcy (Sah) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:71.9
occ:1.00
 CL2 B:KNX301 0.0 71.9 1.0
C26 B:KNX301 1.7 64.8 1.0
C27 B:KNX301 2.7 66.1 1.0
C25 B:KNX301 2.7 64.1 1.0
CL1 B:KNX301 3.0 84.5 1.0
NZ B:LYS57 3.2 48.5 1.0
CZ B:PHE182 3.8 55.1 1.0
C21 B:KNX301 4.0 65.8 1.0
C24 B:KNX301 4.0 62.3 1.0
CG1 B:VAL53 4.0 60.5 1.0
CE B:LYS57 4.1 48.0 1.0
CE2 B:PHE182 4.1 52.0 1.0
CG2 B:VAL53 4.1 48.2 1.0
C20 B:KNX301 4.5 60.3 1.0
CD B:LYS57 4.6 48.0 1.0
ND2 B:ASN39 4.7 62.2 1.0
CE1 B:PHE182 4.7 53.5 1.0
CB B:VAL53 4.7 52.0 1.0
OH B:TYR40 5.0 58.0 1.0
CG2 B:VAL272 5.0 48.2 1.0

Reference:

R.K.Harijan, R.K.Harijan, N.Mahmoodi, Y.V.T.Minnow, J.B.Bonanno, S.C.Almo, V.L.Schramm. N/A N/A.
Page generated: Sun Jul 13 07:39:31 2025

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