Atomistry » Chlorine » PDB 1rkq-1s7f » 1rwq
Atomistry »
  Chlorine »
    PDB 1rkq-1s7f »
      1rwq »

Chlorine in PDB 1rwq: Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine

Enzymatic activity of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine

All present enzymatic activity of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine:
3.4.14.5;

Protein crystallography data

The structure of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine, PDB code: 1rwq was solved by M.Hennig, R.Thoma, M.Stihle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.676, 69.141, 422.559, 90.00, 90.00, 90.00
R / Rfree (%) 23.9 / 29

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine (pdb code 1rwq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine, PDB code: 1rwq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1rwq

Go back to Chlorine Binding Sites List in 1rwq
Chlorine binding site 1 out of 4 in the Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl900

b:58.4
occ:1.00
 CL2 A:5AP900 0.0 58.4 1.0
C17 A:5AP900 1.7 40.7 1.0
C11 A:5AP900 2.6 42.0 1.0
C16 A:5AP900 2.7 38.3 1.0
C10 A:5AP900 2.8 42.5 1.0
N21 A:5AP900 3.0 37.7 1.0
C19 A:5AP900 3.1 41.6 1.0
N9 A:5AP900 3.3 43.4 1.0
NH2 A:ARG125 3.4 30.3 1.0
ND2 A:ASN710 3.4 33.0 1.0
C20 A:5AP900 3.5 38.3 1.0
OE2 A:GLU205 3.5 33.1 1.0
O A:HOH945 3.5 32.7 1.0
OH A:TYR662 3.6 35.5 1.0
OG A:SER630 3.8 37.0 1.0
NE2 A:HIS740 3.8 32.7 1.0
C14 A:5AP900 3.9 35.6 1.0
CD2 A:HIS740 3.9 29.6 1.0
C12 A:5AP900 3.9 41.9 1.0
C22 A:5AP900 3.9 44.6 1.0
O A:HOH905 3.9 35.4 1.0
C2 A:5AP900 4.0 44.2 1.0
CG A:ASN710 4.1 33.5 1.0
OD1 A:ASN710 4.1 33.3 1.0
N1 A:5AP900 4.3 44.4 1.0
C13 A:5AP900 4.4 37.9 1.0
CZ A:TYR662 4.6 32.9 1.0
CZ A:ARG125 4.7 34.9 1.0
CD A:GLU205 4.8 29.1 1.0
N23 A:5AP900 4.8 42.7 1.0
CE1 A:HIS740 4.9 31.0 1.0
CB A:SER630 5.0 33.3 1.0

Chlorine binding site 2 out of 4 in 1rwq

Go back to Chlorine Binding Sites List in 1rwq
Chlorine binding site 2 out of 4 in the Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl900

b:43.5
occ:1.00
 CL1 A:5AP900 0.0 43.5 1.0
C14 A:5AP900 1.7 35.6 1.0
C16 A:5AP900 2.6 38.3 1.0
C13 A:5AP900 2.7 37.9 1.0
CH2 A:TRP659 3.8 30.9 1.0
CG2 A:VAL656 3.8 29.4 1.0
C17 A:5AP900 3.9 40.7 1.0
CD2 A:TYR631 3.9 31.3 1.0
C12 A:5AP900 4.0 41.9 1.0
N A:TYR631 4.0 31.9 1.0
CE2 A:TYR662 4.1 33.0 1.0
CA A:TYR631 4.1 30.4 1.0
CZ3 A:TRP659 4.1 29.5 1.0
CB A:TYR631 4.2 30.6 1.0
CE1 A:TYR666 4.2 33.5 1.0
OG A:SER630 4.3 37.0 1.0
CD2 A:TYR662 4.3 31.4 1.0
CZ A:TYR666 4.4 33.1 1.0
C11 A:5AP900 4.4 42.0 1.0
OH A:TYR666 4.4 40.1 1.0
CZ A:TYR662 4.5 32.9 1.0
CG A:TYR631 4.5 30.3 1.0
C A:SER630 4.6 31.9 1.0
CB A:VAL656 4.7 31.8 1.0
CG2 A:VAL711 4.8 28.1 1.0
CD1 A:TYR666 4.8 33.3 1.0
CG A:TYR662 4.8 28.5 1.0
CZ2 A:TRP659 4.9 28.2 1.0
OH A:TYR662 4.9 35.5 1.0
CE2 A:TYR631 4.9 32.1 1.0

Chlorine binding site 3 out of 4 in 1rwq

Go back to Chlorine Binding Sites List in 1rwq
Chlorine binding site 3 out of 4 in the Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1900

b:63.9
occ:1.00
 CL2 B:5AP1900 0.0 63.9 1.0
C17 B:5AP1900 1.7 44.8 1.0
C16 B:5AP1900 2.6 43.0 1.0
C11 B:5AP1900 2.7 43.3 1.0
C10 B:5AP1900 3.1 41.6 1.0
ND2 B:ASN710 3.1 33.6 1.0
N21 B:5AP1900 3.3 38.9 1.0
OH B:TYR662 3.4 34.5 1.0
OE2 B:GLU205 3.5 29.9 1.0
NH2 B:ARG125 3.6 27.8 1.0
C19 B:5AP1900 3.6 39.4 1.0
N9 B:5AP1900 3.6 40.0 1.0
CG B:ASN710 3.7 31.9 1.0
OD1 B:ASN710 3.8 29.7 1.0
CD2 B:HIS740 3.8 25.8 1.0
O B:HOH1951 3.8 42.0 1.0
C14 B:5AP1900 3.9 41.4 1.0
O B:HOH1906 3.9 35.9 1.0
NE2 B:HIS740 3.9 27.2 1.0
C20 B:5AP1900 3.9 39.1 1.0
C12 B:5AP1900 4.0 38.6 1.0
OG B:SER630 4.0 36.3 1.0
C13 B:5AP1900 4.4 42.3 1.0
C2 B:5AP1900 4.4 42.2 1.0
C22 B:5AP1900 4.5 39.4 1.0
CZ B:TYR662 4.5 34.6 1.0
CD B:GLU205 4.6 28.8 1.0
CG2 B:VAL711 4.8 25.5 1.0
N1 B:5AP1900 4.8 39.5 1.0
CG B:HIS740 4.8 28.7 1.0
CZ B:ARG125 4.9 33.2 1.0
CE1 B:HIS740 5.0 23.5 1.0
CB B:ASN710 5.0 29.7 1.0

Chlorine binding site 4 out of 4 in 1rwq

Go back to Chlorine Binding Sites List in 1rwq
Chlorine binding site 4 out of 4 in the Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Dipeptidyl Peptidase IV in Complex with 5-Aminomethyl-6-(2,4- Dichloro-Phenyl)-2-(3,5-Dimethoxy-Phenyl)-Pyrimidin-4-Ylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1900

b:45.9
occ:1.00
 CL1 B:5AP1900 0.0 45.9 1.0
C14 B:5AP1900 1.8 41.4 1.0
C13 B:5AP1900 2.7 42.3 1.0
C16 B:5AP1900 2.7 43.0 1.0
CG2 B:VAL656 3.4 32.5 1.0
CD2 B:TYR631 3.7 30.4 1.0
CB B:TYR631 3.8 32.4 1.0
CA B:TYR631 3.9 31.4 1.0
CH2 B:TRP659 4.0 29.5 1.0
C17 B:5AP1900 4.0 44.8 1.0
N B:TYR631 4.0 32.3 1.0
C12 B:5AP1900 4.0 38.6 1.0
CE2 B:TYR662 4.1 34.0 1.0
CZ3 B:TRP659 4.2 21.4 1.0
CG B:TYR631 4.3 30.5 1.0
OG B:SER630 4.3 36.3 1.0
CZ B:TYR662 4.3 34.6 1.0
CD2 B:TYR662 4.3 34.2 1.0
CE1 B:TYR666 4.4 28.5 1.0
OH B:TYR666 4.5 34.2 1.0
C11 B:5AP1900 4.5 43.3 1.0
CZ B:TYR666 4.6 30.8 1.0
OH B:TYR662 4.6 34.5 1.0
CB B:VAL656 4.7 33.4 1.0
CE1 B:TYR662 4.7 31.3 1.0
CE2 B:TYR631 4.8 32.4 1.0
CG B:TYR662 4.8 31.4 1.0
C B:SER630 4.8 32.8 1.0
CG2 B:VAL711 4.9 25.5 1.0
CD1 B:TYR662 4.9 28.6 1.0

Reference:

J.U.Peters, S.Weber, S.Kritter, P.Weiss, A.Wallier, M.Boehringer, M.Hennig, B.Kuhn, B.M.Loeffler. Aminomethylpyrimidines As Novel Dpp-IV Inhibitors: A 10(5)-Fold Activity Increase By Optimization of Aromatic Substituents Bioorg.Med.Chem.Lett. V. 14 1491 2004.
ISSN: ISSN 0960-894X
PubMed: 15006388
DOI: 10.1016/J.BMCL.2004.01.019
Page generated: Sat Jul 20 02:00:29 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy