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Chlorine in PDB 5lqr: Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide

Enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide

All present enzymatic activity of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide:
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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqr 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) 30.94 / 1.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.746, 56.552, 78.056, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 16.9

Other elements in 5lqr:

The structure of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide 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 Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- (6-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide (pdb code 5lqr). 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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5lqr

Go back to Chlorine Binding Sites List in 5lqr
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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide


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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:12.3
occ:1.00
 OG A:SER72 3.1 15.0 0.7
O A:HOH503 3.2 8.6 1.0
O A:HOH475 3.2 14.8 1.0
OG A:SER72 3.3 9.1 0.3
N A:SER72 3.3 6.4 1.0
N A:VAL42 3.3 7.5 1.0
CB A:SER72 3.6 8.9 0.7
CA A:ASN41 3.6 7.6 1.0
CB A:SER72 3.7 7.9 0.3
CB A:TYR71 3.7 6.7 1.0
C A:ASN41 3.9 8.3 1.0
OD2 A:ASP141 4.0 6.4 1.0
CA A:SER72 4.1 7.9 0.7
CA A:SER72 4.1 7.4 0.3
CD2 A:TYR71 4.1 5.9 1.0
CB A:ASN41 4.2 8.8 1.0
C A:TYR71 4.2 7.0 1.0
O A:HOH516 4.2 11.8 1.0
CA A:TYR71 4.3 6.4 1.0
N A:TYR71 4.3 6.6 1.0
O A:HOH421 4.4 7.1 1.0
ND2 A:ASN41 4.4 7.7 1.0
O A:MET40 4.4 8.7 1.0
CB A:VAL42 4.4 9.5 1.0
CG A:TYR71 4.4 6.3 1.0
CA A:VAL42 4.4 8.6 1.0
O A:ALA67 4.5 7.3 1.0
CG1 A:VAL42 4.6 13.5 1.0
N A:ASN41 4.8 7.9 1.0
CG A:ASN41 4.8 10.1 1.0

Chlorine binding site 2 out of 2 in 5lqr

Go back to Chlorine Binding Sites List in 5lqr
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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide


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-Ethylpurin-9-Yl)-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4- Fluorophenyl)-2,3-Dihydroxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:18.1
occ:1.00
 O A:HOH524 3.0 21.2 1.0
O A:HOH638 3.2 31.8 1.0
O A:HOH561 3.2 15.4 1.0
N A:TYR200 3.4 7.0 1.0
N A:ASP44 3.4 8.7 1.0
N A:ALA45 3.6 7.9 1.0
O A:HOH485 3.6 7.6 1.0
CA A:GLU199 4.0 5.9 1.0
C A:GLY43 4.1 8.3 1.0
CB A:ALA45 4.1 9.6 1.0
CA A:GLY43 4.1 8.6 1.0
CA A:ASP44 4.2 8.6 1.0
CD1 A:TYR200 4.2 12.3 1.0
C A:GLU199 4.2 6.9 1.0
CA A:TYR200 4.2 8.1 1.0
CB A:ASP44 4.3 10.8 1.0
C A:ASP44 4.4 8.5 1.0
CA A:ALA45 4.5 7.5 1.0
O A:HOH609 4.5 23.5 1.0
CE1 A:TYR200 4.5 13.1 1.0
O A:LEU198 4.6 6.8 1.0
CB A:GLU199 4.8 7.0 1.0
CG A:TYR200 4.8 9.5 1.0
N A:GLU199 4.9 5.8 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5-(6-Ethylpurin-9-Yl)-3, 4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4-Fluorophenyl)-2, 3-Dihydroxybenzamide To Be Published.
Page generated: Sat Dec 12 12:03:54 2020

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