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Sodium in PDB 5lqj: Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole

Enzymatic activity of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole

All present enzymatic activity of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole:
2.1.1.6;

Protein crystallography data

The structure of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole, PDB code: 5lqj 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) 47.20 / 2.41
Space group P 4 21 2
Cell size a, b, c (Å), α, β, γ (°) 170.184, 170.184, 68.879, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 23.7

Other elements in 5lqj:

The structure of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole also contains other interesting chemical elements:

Potassium (K) 1 atom
Chlorine (Cl) 1 atom

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole (pdb code 5lqj). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole, PDB code: 5lqj:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in 5lqj

Go back to Sodium Binding Sites List in 5lqj
Sodium binding site 1 out of 3 in the Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na301

b:34.8
occ:1.00
 O A:SER186 2.4 58.5 1.0
O A:PHE189 2.6 48.6 1.0
O A:HOH429 2.6 57.6 1.0
O A:ARG184 2.7 49.8 1.0
O A:VAL183 2.8 46.2 1.0
C A:ARG184 3.3 42.9 1.0
C A:SER186 3.6 53.5 1.0
CA A:ARG184 3.7 43.6 1.0
C A:PHE189 3.7 46.7 1.0
C A:VAL183 3.9 45.9 1.0
N A:SER186 4.0 52.9 1.0
N A:GLY185 4.2 45.6 1.0
N A:ARG184 4.3 43.4 1.0
C A:GLY185 4.4 47.1 1.0
CA A:SER186 4.4 52.4 1.0
SG A:CYS191 4.5 51.2 1.0
CA A:PHE189 4.5 40.6 1.0
N A:SER187 4.5 50.1 1.0
CB A:PHE189 4.6 42.3 1.0
OE2 A:GLU190 4.6 0.1 1.0
N A:PHE189 4.6 42.1 1.0
N A:GLU190 4.7 49.2 1.0
CA A:GLY185 4.7 35.8 1.0
CA A:SER187 4.7 50.0 1.0
CA A:GLU190 4.7 56.7 1.0
O A:GLY185 4.9 55.9 1.0

Sodium binding site 2 out of 3 in 5lqj

Go back to Sodium Binding Sites List in 5lqj
Sodium binding site 2 out of 3 in the Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na301

b:27.0
occ:1.00
 O B:PHE189 2.5 39.5 1.0
O B:SER186 2.6 46.9 1.0
O B:HOH425 2.6 40.5 1.0
O B:ARG184 2.7 48.7 1.0
O B:VAL183 2.9 47.9 1.0
C B:ARG184 3.3 43.7 1.0
C B:SER186 3.6 47.0 1.0
C B:PHE189 3.7 43.5 1.0
CA B:ARG184 3.8 37.6 1.0
N B:SER186 3.9 37.1 1.0
C B:VAL183 4.0 40.5 1.0
O B:HOH410 4.0 70.4 1.0
C B:GLY185 4.1 45.6 1.0
N B:GLY185 4.2 43.8 1.0
CA B:SER186 4.3 39.3 1.0
N B:ARG184 4.4 34.6 1.0
OE2 B:GLU190 4.4 0.2 1.0
N B:SER187 4.5 47.6 1.0
CA B:PHE189 4.5 41.9 1.0
N B:PHE189 4.5 40.6 1.0
CA B:GLY185 4.6 43.8 1.0
CB B:PHE189 4.6 31.3 1.0
N B:GLU190 4.6 37.2 1.0
SG B:CYS191 4.6 58.5 1.0
CA B:SER187 4.6 45.7 1.0
O B:GLY185 4.6 51.1 1.0
CA B:GLU190 4.7 47.1 1.0

Sodium binding site 3 out of 3 in 5lqj

Go back to Sodium Binding Sites List in 5lqj
Sodium binding site 3 out of 3 in the Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4- Phenyl-1,2,4-Triazole within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Na301

b:37.8
occ:1.00
 O C:PHE189 2.5 62.1 1.0
O C:SER186 2.5 54.4 1.0
O C:HOH428 2.6 42.6 1.0
O C:VAL183 2.8 49.0 1.0
O C:ARG184 2.8 48.8 1.0
C C:ARG184 3.4 37.9 1.0
C C:SER186 3.6 56.3 1.0
C C:PHE189 3.7 54.8 1.0
CA C:ARG184 3.8 36.9 1.0
C C:VAL183 3.9 39.2 1.0
N C:SER186 4.0 51.5 1.0
OE2 C:GLU190 4.3 0.5 1.0
SG C:CYS191 4.3 55.5 1.0
N C:GLY185 4.3 42.8 1.0
N C:ARG184 4.4 34.6 1.0
CA C:SER186 4.4 51.3 1.0
C C:GLY185 4.5 48.5 1.0
CA C:PHE189 4.5 49.0 1.0
N C:GLU190 4.6 52.4 1.0
CB C:PHE189 4.6 47.3 1.0
N C:PHE189 4.6 55.4 1.0
N C:SER187 4.6 53.7 1.0
CA C:GLU190 4.6 53.2 1.0
CD C:GLU190 4.8 0.1 1.0
N C:CYS191 4.8 50.9 1.0
CA C:GLY185 4.8 39.5 1.0
CA C:SER187 4.8 56.3 1.0
OE1 C:GLU190 5.0 0.8 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of Comt in Complex with 3-Cyclopropyl-5-Methyl-4-Phenyl-1,2,4-Triazole To Be Published.
Page generated: Mon Oct 7 22:23:50 2024

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