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: Sat Dec 12 12:14:44 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy