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Chlorine in PDB 5p9n: Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A

Enzymatic activity of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A

All present enzymatic activity of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A, PDB code: 5p9n was solved by A.Ehler, R.Jakob-Roetne, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.90 / 1.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.966, 54.033, 80.720, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 18

Other elements in 5p9n:

The structure of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A (pdb code 5p9n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A, PDB code: 5p9n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p9n

Go back to Chlorine Binding Sites List in 5p9n
Chlorine binding site 1 out of 2 in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:12.7
occ:1.00
 O A:HOH415 3.1 19.6 1.0
O A:HOH465 3.1 11.9 1.0
OG A:SER72 3.2 17.0 0.5
N A:SER72 3.4 10.7 1.0
N A:VAL42 3.4 11.0 1.0
OG A:SER72 3.5 13.7 0.5
CB A:SER72 3.6 11.3 0.5
CA A:ASN41 3.6 9.6 1.0
CB A:SER72 3.7 11.8 0.5
CB A:TYR71 3.7 9.8 1.0
CG2 A:VAL42 3.8 11.1 0.5
C A:ASN41 3.9 10.1 1.0
OD2 A:ASP141 4.1 11.7 1.0
CA A:SER72 4.1 9.9 0.5
CA A:SER72 4.1 10.2 0.5
CB A:ASN41 4.1 11.2 1.0
C A:TYR71 4.2 10.0 1.0
CA A:TYR71 4.2 9.9 1.0
CD1 A:TYR71 4.2 10.0 1.0
N A:TYR71 4.2 10.4 1.0
O A:HOH476 4.3 16.7 1.0
O A:HOH416 4.3 10.7 1.0
O A:ALA67 4.3 11.5 1.0
CB A:VAL42 4.3 10.3 0.5
ND2 A:ASN41 4.3 11.8 1.0
O A:MET40 4.4 11.7 1.0
CG A:TYR71 4.4 9.8 1.0
CA A:VAL42 4.4 10.8 0.5
CA A:VAL42 4.5 10.8 0.5
CB A:VAL42 4.5 12.2 0.5
CG1 A:VAL42 4.7 13.3 0.5
N A:ASN41 4.8 10.2 1.0
CG A:ASN41 4.8 11.7 1.0
CB A:TYR68 5.0 12.1 1.0

Chlorine binding site 2 out of 2 in 5p9n

Go back to Chlorine Binding Sites List in 5p9n
Chlorine binding site 2 out of 2 in the Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Humanized Rat Comt in Complex with 5-(4-Fluorophenyl)-2,3-Dihydroxy-N- [[3-[Hydroxy-(1-Methylindazol-5-Yl)Methyl]Phenyl]Methyl]Benzamide at 1.17A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:15.4
occ:1.00
 O A:HOH556 2.9 30.3 1.0
O A:HOH601 3.2 30.0 1.0
O A:HOH517 3.2 18.9 1.0
N A:TYR200 3.3 9.3 1.0
N A:ASP44 3.4 11.8 1.0
N A:ALA45 3.5 12.0 1.0
O A:HOH477 3.7 12.8 1.0
CA A:GLU199 4.0 9.1 1.0
CB A:ALA45 4.0 14.4 1.0
CA A:TYR200 4.1 10.7 1.0
CD1 A:TYR200 4.1 12.1 1.0
CA A:ASP44 4.1 11.6 1.0
C A:GLY43 4.1 11.2 1.0
C A:GLU199 4.2 8.9 1.0
CA A:GLY43 4.2 12.3 1.0
CB A:ASP44 4.3 13.8 1.0
C A:ASP44 4.3 11.2 1.0
CE1 A:TYR200 4.3 13.3 1.0
CA A:ALA45 4.4 12.1 1.0
O A:HOH510 4.5 37.5 1.0
CG A:TYR200 4.7 11.3 1.0
O A:LEU198 4.7 9.6 1.0
CB A:GLU199 4.8 8.9 1.0
O A:HOH615 4.9 32.1 1.0
O A:HOH503 5.0 28.0 1.0

Reference:

C.Lerner, R.Jakob-Roetne, K.Groebke-Zbinden, B.Buettelmann, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:03:09 2024

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