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Chlorine in PDB 5lqu: Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-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-(Ethylamino)Purin-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-(Ethylamino)Purin-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-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqu was solved by A.Ehler, C.Lerner, M.Ellermann, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.85 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.154, 61.571, 130.941, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 20.5

Other elements in 5lqu:

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

Fluorine (F) 2 atoms
Magnesium (Mg) 2 atoms

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-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide (pdb code 5lqu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-9-Yl]-3,4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5- (4-Fluorophenyl)-2,3-Dihydroxybenzamide, PDB code: 5lqu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5lqu

Go back to Chlorine Binding Sites List in 5lqu
Chlorine binding site 1 out of 3 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-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-(Ethylamino)Purin-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:29.4
occ:1.00
 O A:HOH509 3.2 23.3 1.0
N A:ASP44 3.2 18.3 1.0
N A:TYR200 3.3 15.4 1.0
O A:HOH584 3.3 37.0 1.0
N A:ALA45 3.6 17.4 1.0
O A:HOH458 3.7 18.1 1.0
CB A:ASP44 3.9 20.3 1.0
CA A:ASP44 4.0 19.1 1.0
O A:HOH505 4.0 40.0 1.0
CD1 A:TYR200 4.0 16.5 1.0
CA A:TYR200 4.0 16.5 1.0
CA A:GLU199 4.0 15.5 1.0
C A:GLY43 4.1 17.3 1.0
CA A:GLY43 4.2 17.1 1.0
C A:GLU199 4.2 15.1 1.0
C A:ASP44 4.3 18.6 1.0
CE1 A:TYR200 4.3 17.4 1.0
CB A:ALA45 4.3 17.9 1.0
CA A:ALA45 4.6 17.7 1.0
CG A:TYR200 4.6 16.3 1.0
O A:LEU198 4.8 16.4 1.0
O A:HOH476 4.8 31.6 1.0
CB A:GLU199 4.8 15.2 1.0
O A:HOH599 4.9 34.6 1.0
CB A:TYR200 5.0 15.9 1.0
N A:GLU199 5.0 15.7 1.0

Chlorine binding site 2 out of 3 in 5lqu

Go back to Chlorine Binding Sites List in 5lqu
Chlorine binding site 2 out of 3 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-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-(Ethylamino)Purin-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:Cl304

b:46.1
occ:1.00
 NH2 A:ARG161 3.3 25.6 1.0
NH1 A:ARG161 3.8 25.1 1.0
O A:HOH531 3.9 41.0 1.0
CZ A:ARG161 4.0 24.6 1.0
O A:HOH457 4.1 31.8 1.0
O A:HOH436 4.7 29.3 1.0
O A:HOH524 4.8 32.6 1.0
O A:GLY163 5.0 19.6 1.0

Chlorine binding site 3 out of 3 in 5lqu

Go back to Chlorine Binding Sites List in 5lqu
Chlorine binding site 3 out of 3 in the Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-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 3 of Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5- [6-(Ethylamino)Purin-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
B:Cl303

b:26.2
occ:1.00
 O B:HOH458 3.0 21.9 1.0
O B:HOH498 3.0 20.3 1.0
NE1 B:TRP143 3.2 16.2 1.0
C14 B:619301 3.5 15.5 1.0
CE B:MET40 3.7 19.3 1.0
CD1 B:TRP143 3.8 15.5 1.0
C16 B:619301 4.0 14.1 1.0
C4 B:619301 4.1 16.9 1.0
C2 B:619301 4.1 16.2 1.0
C15 B:619301 4.2 15.2 1.0
O B:HOH516 4.3 22.2 1.0
CE2 B:TRP143 4.4 15.4 1.0
C6 B:619301 4.4 16.1 1.0
SD B:MET40 4.7 22.3 1.0
O3 B:619301 4.8 16.6 1.0
CZ2 B:TRP143 4.9 17.4 1.0
N17 B:619301 4.9 15.5 1.0
O19 B:619301 4.9 15.5 1.0

Reference:

C.Lerner, M.Ellermann, M.G.Rudolph. Crystal Structure of Comt in Complex with N-[(E)-3-[(2R,3S,4R,5R)-5-[6-(Ethylamino)Purin-9-Yl]-3, 4-Dihydroxyoxolan-2-Yl]Prop-2-Enyl]-5-(4-Fluorophenyl)-2, 3-Dihydroxybenzamide To Be Published.
Page generated: Fri Jul 26 12:07:28 2024

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