Chlorine in PDB 7tx2: 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

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

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:
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, PDB code: 7tx2 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) 38.25 / 2.43
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 93.484, 93.484, 187.61, 90, 90, 90
R / Rfree (%) 20.7 / 24.8

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 (pdb code 7tx2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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, PDB code: 7tx2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7tx2

Go back to Chlorine Binding Sites List in 7tx2
Chlorine binding site 1 out of 4 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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:109.0
occ:1.00
 CL1 A:KNX402 0.0 109.0 1.0
C27 A:KNX402 1.7 88.2 1.0
C26 A:KNX402 2.7 75.2 1.0
C21 A:KNX402 2.7 88.5 1.0
CL2 A:KNX402 3.0 104.9 1.0
C22 A:KNX402 3.1 78.0 1.0
NH1 A:ARG44 3.4 62.0 1.0
CG1 A:VAL269 3.8 69.0 1.0
C25 A:KNX402 4.0 72.6 1.0
C20 A:KNX402 4.0 83.1 1.0
CG2 A:VAL272 4.1 66.3 1.0
CZ A:ARG44 4.1 70.6 1.0
CE A:MET258 4.1 69.6 1.0
CG2 A:VAL269 4.3 65.1 1.0
SD A:MET258 4.4 73.2 1.0
CB A:VAL269 4.4 69.5 1.0
C24 A:KNX402 4.5 80.8 1.0
N6 A:KNX402 4.5 75.5 1.0
CD A:ARG44 4.6 68.2 1.0
NE A:ARG44 4.6 77.7 1.0
CG2 A:VAL53 4.6 58.8 1.0
CE1 A:PHE182 4.7 70.0 1.0
CZ A:PHE182 4.7 75.3 1.0
OD2 A:ASP267 4.7 76.5 1.0
OD1 A:ASN39 4.7 63.9 1.0
NH2 A:ARG44 4.8 64.8 1.0

Chlorine binding site 2 out of 4 in 7tx2

Go back to Chlorine Binding Sites List in 7tx2
Chlorine binding site 2 out of 4 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


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 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:104.9
occ:1.00
 CL2 A:KNX402 0.0 104.9 1.0
C26 A:KNX402 1.7 75.2 1.0
C27 A:KNX402 2.7 88.2 1.0
C25 A:KNX402 2.7 72.6 1.0
CL1 A:KNX402 3.0 109.0 1.0
NZ A:LYS57 3.3 67.7 1.0
CG2 A:VAL53 3.6 58.8 1.0
CE A:LYS57 3.7 65.1 1.0
C24 A:KNX402 4.0 80.8 1.0
C21 A:KNX402 4.0 88.5 1.0
CG1 A:VAL53 4.0 54.0 1.0
CZ A:PHE182 4.1 75.3 1.0
CE2 A:PHE182 4.4 65.5 1.0
CB A:VAL53 4.4 63.8 1.0
C20 A:KNX402 4.5 83.1 1.0
CD A:LYS57 4.6 63.7 1.0
O A:ASN39 4.7 66.7 1.0
OH A:TYR40 4.8 58.6 1.0
CD A:ARG44 4.8 68.2 1.0
OD1 A:ASN39 4.9 63.9 1.0
CE1 A:PHE182 4.9 70.0 1.0
CB A:ASN39 5.0 64.6 1.0

Chlorine binding site 3 out of 4 in 7tx2

Go back to Chlorine Binding Sites List in 7tx2
Chlorine binding site 3 out of 4 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:96.8
occ:1.00
 CL1 B:KNX303 0.0 96.8 1.0
C27 B:KNX303 1.7 75.8 1.0
C26 B:KNX303 2.7 73.8 1.0
C21 B:KNX303 2.7 74.0 1.0
C22 B:KNX303 3.0 74.0 1.0
CL2 B:KNX303 3.1 86.9 1.0
CE B:MET258 3.3 71.2 1.0
NH1 B:ARG44 3.9 93.9 1.0
CG1 B:VAL269 3.9 81.8 1.0
CG2 B:VAL272 4.0 64.0 1.0
C25 B:KNX303 4.0 76.1 1.0
C20 B:KNX303 4.0 73.0 1.0
CG2 B:VAL269 4.3 78.1 1.0
CZ B:PHE182 4.3 65.7 1.0
CE1 B:PHE182 4.4 59.8 1.0
N6 B:KNX303 4.4 71.2 1.0
OD2 B:ASP267 4.5 97.7 1.0
CZ B:ARG44 4.5 100.5 1.0
C24 B:KNX303 4.5 74.6 1.0
CB B:VAL269 4.5 86.1 1.0
NH2 B:ARG44 4.9 101.6 1.0
CG2 B:VAL53 5.0 62.9 1.0

Chlorine binding site 4 out of 4 in 7tx2

Go back to Chlorine Binding Sites List in 7tx2
Chlorine binding site 4 out of 4 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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:86.9
occ:1.00
 CL2 B:KNX303 0.0 86.9 1.0
C26 B:KNX303 1.7 73.8 1.0
C27 B:KNX303 2.7 75.8 1.0
C25 B:KNX303 2.7 76.1 1.0
CL1 B:KNX303 3.1 96.8 1.0
NZ B:LYS57 3.4 64.0 1.0
CG2 B:VAL53 3.8 62.9 1.0
CZ B:PHE182 3.9 65.7 1.0
CE B:LYS57 4.0 61.5 1.0
C24 B:KNX303 4.0 74.6 1.0
C21 B:KNX303 4.0 74.0 1.0
CG1 B:VAL53 4.1 69.2 1.0
CE2 B:PHE182 4.1 54.2 1.0
CD B:LYS57 4.5 65.0 1.0
C20 B:KNX303 4.5 73.0 1.0
CB B:VAL53 4.6 67.1 1.0
CE1 B:PHE182 4.8 59.8 1.0
OH B:TYR40 4.9 69.4 1.0
CE B:MET258 5.0 71.2 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: Tue Jul 30 04:52:36 2024

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