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Chlorine in PDB 3r6t: Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide, PDB code: 3r6t was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.00 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.898, 55.991, 77.936, 90.00, 90.00, 90.00
R / Rfree (%) 10.6 / 13

Other elements in 3r6t:

The structure of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide also contains other interesting chemical elements:

Fluorine (F) 1 atom
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide (pdb code 3r6t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide, PDB code: 3r6t:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3r6t

Go back to Chlorine Binding Sites List in 3r6t
Chlorine binding site 1 out of 3 in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:8.4
occ:1.00
 O A:HOH405 3.1 8.3 1.0
OG A:SER115 3.1 10.5 0.6
O A:HOH496 3.2 11.3 1.0
N A:VAL85 3.3 6.4 1.0
N A:SER115 3.4 6.6 1.0
OG A:SER115 3.4 10.3 0.4
CA A:ASN84 3.6 6.5 1.0
CB A:SER115 3.6 9.0 0.6
CB A:SER115 3.7 8.7 0.4
CB A:TYR114 3.7 7.0 1.0
CG2 A:VAL85 3.8 7.5 0.4
C A:ASN84 3.9 6.7 1.0
OD2 A:ASP184 4.1 6.5 1.0
CA A:SER115 4.1 6.7 0.6
CA A:SER115 4.1 6.8 0.4
CB A:ASN84 4.1 7.0 1.0
CD1 A:TYR114 4.2 6.0 1.0
N A:TYR114 4.2 6.7 1.0
C A:TYR114 4.2 6.5 1.0
CA A:TYR114 4.3 6.8 1.0
O A:HOH411 4.3 11.5 1.0
ND2 A:ASN84 4.3 7.6 1.0
O A:ALA110 4.4 7.7 1.0
O A:HOH634 4.4 6.3 1.0
CB A:VAL85 4.4 7.7 0.6
CB A:VAL85 4.4 7.2 0.4
CG A:TYR114 4.4 5.8 1.0
CA A:VAL85 4.4 6.3 0.4
CA A:VAL85 4.4 6.2 0.6
O A:MET83 4.4 6.6 1.0
CG1 A:VAL85 4.6 8.0 0.6
CG A:ASN84 4.8 7.9 1.0
N A:ASN84 4.8 6.2 1.0

Chlorine binding site 2 out of 3 in 3r6t

Go back to Chlorine Binding Sites List in 3r6t
Chlorine binding site 2 out of 3 in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:10.4
occ:1.00
 O A:HOH581 3.1 23.9 1.0
O A:HOH439 3.2 14.1 1.0
O A:HOH685 3.3 26.8 1.0
N A:TYR243 3.3 6.5 1.0
N A:ASP87 3.4 7.1 1.0
N A:ALA88 3.5 7.3 1.0
O A:HOH403 3.8 7.2 1.0
CD1 A:TYR243 4.0 9.8 1.0
CA A:GLU242 4.0 5.5 1.0
CA A:TYR243 4.1 7.0 1.0
CA A:ASP87 4.1 7.7 1.0
CB A:ALA88 4.1 9.6 1.0
C A:GLY86 4.1 6.2 1.0
CA A:GLY86 4.2 7.2 1.0
CB A:ASP87 4.2 9.7 1.0
C A:GLU242 4.2 5.8 1.0
O A:HOH675 4.3 26.0 1.0
C A:ASP87 4.3 7.1 1.0
CE1 A:TYR243 4.3 11.0 1.0
O A:HOH468 4.4 36.8 1.0
CA A:ALA88 4.5 7.2 1.0
CG A:TYR243 4.7 8.3 1.0
O A:LEU241 4.7 6.4 1.0
CB A:GLU242 4.8 6.0 1.0
O A:HOH516 4.9 20.1 1.0
N A:GLU242 5.0 5.7 1.0

Chlorine binding site 3 out of 3 in 3r6t

Go back to Chlorine Binding Sites List in 3r6t
Chlorine binding site 3 out of 3 in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:15.5
occ:1.00
 O A:HOH649 3.1 32.7 1.0
O A:HOH653 3.1 26.9 1.0
O A:HOH650 3.2 28.4 1.0
NE2 A:GLN163 3.2 12.1 1.0
NH2 A:ARG189 3.3 11.3 0.8
NH1 A:ARG189 3.4 9.1 0.8
CD1 A:ILE134 3.7 12.2 1.0
CZ A:ARG189 3.8 9.8 0.8
CZ3 A:TRP186 4.1 14.0 1.0
OE1 A:GLN163 4.1 9.1 1.0
CD A:GLN163 4.1 10.0 1.0
CB A:ALA161 4.3 10.1 1.0
O A:HOH648 4.6 32.7 1.0
C37 A:LU1307 4.6 8.8 1.0
CH2 A:TRP186 4.9 14.9 1.0
CE3 A:TRP186 4.9 10.2 1.0

Reference:

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors. Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138
Page generated: Sat Dec 12 10:06:25 2020

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