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Chlorine in PDB 5lqk: Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide

Enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide

All present enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide, PDB code: 5lqk was solved by A.Ehler, C.Lerner, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.69 / 2.24
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 70.424, 85.384, 79.234, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 28.1

Other elements in 5lqk:

The structure of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide (pdb code 5lqk). 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 Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide, PDB code: 5lqk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5lqk

Go back to Chlorine Binding Sites List in 5lqk
Chlorine binding site 1 out of 2 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide


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 Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:34.9
occ:1.00
 OG A:SER72 2.7 34.6 1.0
O A:HOH404 3.1 31.4 1.0
N A:VAL42 3.3 34.3 1.0
N A:SER72 3.4 33.9 1.0
CA A:ASN41 3.7 33.9 1.0
CB A:TYR71 3.7 33.8 1.0
CB A:SER72 3.9 34.0 1.0
C A:ASN41 4.0 33.7 1.0
CD1 A:TYR71 4.1 34.5 1.0
CA A:SER72 4.1 35.2 1.0
C A:TYR71 4.2 34.7 1.0
OD2 A:ASP141 4.2 30.9 1.0
CB A:ASN41 4.2 33.9 1.0
CA A:TYR71 4.2 34.9 1.0
CB A:VAL42 4.2 32.6 1.0
N A:TYR71 4.3 34.6 1.0
ND2 A:ASN41 4.4 31.3 1.0
CA A:VAL42 4.4 34.0 1.0
CG A:TYR71 4.4 34.8 1.0
O A:HOH401 4.5 34.1 1.0
O A:ALA67 4.5 33.6 1.0
O A:MET40 4.5 31.1 1.0
CG1 A:VAL42 4.6 35.6 1.0
N A:ASN41 4.9 32.9 1.0
CG A:ASN41 4.9 33.1 1.0

Chlorine binding site 2 out of 2 in 5lqk

Go back to Chlorine Binding Sites List in 5lqk
Chlorine binding site 2 out of 2 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide


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 Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Aminopurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-2,3- Dihydroxy-5-[(4-Methylphenyl)Methyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:50.0
occ:1.00
 O A:HOH419 2.6 36.2 1.0
O A:HOH413 3.3 36.9 1.0
N A:ASP44 3.6 36.5 1.0
N A:TYR200 3.7 33.6 1.0
N A:ALA45 3.8 37.8 1.0
CA A:GLY43 4.1 36.2 1.0
C A:GLY43 4.2 36.1 1.0
CD1 A:TYR200 4.2 33.0 1.0
CA A:GLU199 4.3 32.3 1.0
CB A:ALA45 4.3 38.0 1.0
CA A:ASP44 4.4 36.8 1.0
CB A:ASP44 4.4 38.1 1.0
CA A:TYR200 4.4 33.2 1.0
CE1 A:TYR200 4.5 34.9 1.0
C A:GLU199 4.5 33.4 1.0
C A:ASP44 4.6 37.1 1.0
CA A:ALA45 4.7 37.3 1.0
CG A:TYR200 4.9 33.9 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt To Be Published.
Page generated: Sat Dec 12 12:03:52 2020

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