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Chlorine in PDB 5p94: Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A

Enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A

All present enzymatic activity of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A:
2.1.1.6;

Protein crystallography data

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A, PDB code: 5p94 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) 40.32 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.967, 54.237, 80.648, 90.00, 90.00, 90.00
R / Rfree (%) 13 / 15.7

Other elements in 5p94:

The structure of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A 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 Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A (pdb code 5p94). 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 Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A, PDB code: 5p94:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5p94

Go back to Chlorine Binding Sites List in 5p94
Chlorine binding site 1 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:7.4
occ:1.00
 O A:HOH445 3.1 14.7 1.0
O A:HOH432 3.2 11.1 1.0
O A:HOH450 3.2 6.8 1.0
OG A:SER72 3.2 8.2 0.5
N A:SER72 3.4 6.5 1.0
N A:VAL42 3.4 6.8 1.0
OG A:SER72 3.5 9.7 0.5
CA A:ASN41 3.6 6.7 1.0
CB A:SER72 3.6 8.1 0.5
CB A:SER72 3.7 8.1 0.5
CB A:TYR71 3.7 6.5 1.0
CG2 A:VAL42 3.8 9.4 0.5
C A:ASN41 3.9 7.2 1.0
OD2 A:ASP141 4.1 6.5 1.0
CA A:SER72 4.1 6.7 0.5
CA A:SER72 4.1 6.7 0.5
CD2 A:TYR71 4.1 7.0 1.0
CB A:ASN41 4.1 7.2 1.0
O A:HOH433 4.2 11.3 1.0
N A:TYR71 4.2 6.1 1.0
C A:TYR71 4.2 6.3 1.0
CA A:TYR71 4.3 5.9 1.0
O A:ALA67 4.3 6.6 1.0
O A:HOH421 4.3 6.9 1.0
ND2 A:ASN41 4.3 6.6 1.0
O A:MET40 4.4 7.1 1.0
CG A:TYR71 4.4 6.4 1.0
CB A:VAL42 4.4 8.4 0.5
CB A:VAL42 4.4 8.3 0.5
CA A:VAL42 4.5 7.3 0.5
CA A:VAL42 4.5 7.3 0.5
CG1 A:VAL42 4.7 10.0 0.5
N A:ASN41 4.7 6.1 1.0
CG A:ASN41 4.8 7.3 1.0

Chlorine binding site 2 out of 2 in 5p94

Go back to Chlorine Binding Sites List in 5p94
Chlorine binding site 2 out of 2 in the Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Humanized Rat Catechol O-Methyltransferase in Complex with 5-(4- Fluorophenyl)-2,3-Dihydroxy-N-[[3-[(1H-Indazol-5-Ylamino) Methyl]Phenyl]Methyl]Benzamide at 1.20A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:12.6
occ:1.00
 O A:HOH567 2.9 21.8 1.0
O A:HOH628 3.2 24.7 1.0
O A:HOH539 3.3 15.2 1.0
N A:TYR200 3.4 7.3 1.0
N A:ASP44 3.4 8.2 1.0
N A:ALA45 3.6 9.1 1.0
O A:HOH495 3.7 8.2 1.0
CA A:GLU199 4.0 6.1 1.0
CD1 A:TYR200 4.1 9.6 1.0
C A:GLY43 4.1 7.4 1.0
CA A:GLY43 4.1 8.0 1.0
CA A:TYR200 4.1 7.9 1.0
CA A:ASP44 4.2 8.8 1.0
CB A:ALA45 4.2 10.8 1.0
C A:GLU199 4.2 6.9 1.0
CB A:ASP44 4.3 11.8 1.0
O A:HOH576 4.3 31.6 1.0
C A:ASP44 4.3 8.8 1.0
CE1 A:TYR200 4.4 9.9 1.0
CA A:ALA45 4.5 9.0 1.0
CG A:TYR200 4.7 9.3 1.0
O A:LEU198 4.8 6.4 1.0
CB A:GLU199 4.8 5.8 1.0
O A:HOH660 4.8 25.3 1.0
O A:HOH489 4.9 21.0 1.0

Reference:

C.Lerner, M.G.Rudolph. Crystal Structure of A Comt Complex To Be Published.
Page generated: Fri Jul 26 15:01:46 2024

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