Atomistry » Chlorine » PDB 3stf-3t4u » 3sww
Atomistry »
  Chlorine »
    PDB 3stf-3t4u »
      3sww »

Chlorine in PDB 3sww: Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One

Enzymatic activity of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One

All present enzymatic activity of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One, PDB code: 3sww was solved by H.E.Klei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.16 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.534, 67.928, 423.472, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One (pdb code 3sww). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One, PDB code: 3sww:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3sww

Go back to Chlorine Binding Sites List in 3sww
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:34.4
occ:1.00
 CL1 A:KXB1 0.0 34.4 1.0
C08 A:KXB1 1.7 30.4 1.0
C03 A:KXB1 2.6 28.1 1.0
C02 A:KXB1 2.7 25.7 1.0
CG2 A:VAL656 3.3 22.9 1.0
C09 A:KXB1 3.9 31.2 1.0
CH2 A:TRP659 3.9 24.1 1.0
C01 A:KXB1 3.9 27.1 1.0
N A:TYR631 3.9 26.9 1.0
CE2 A:TYR662 4.0 27.3 1.0
CZ3 A:TRP659 4.1 25.0 1.0
CA A:TYR631 4.1 25.0 1.0
CD2 A:TYR631 4.2 27.5 1.0
CB A:TYR631 4.2 23.5 1.0
CD2 A:TYR662 4.2 24.4 1.0
CZ A:TYR662 4.2 26.7 1.0
OG A:SER630 4.2 34.3 1.0
CB A:VAL656 4.4 25.9 1.0
C04 A:KXB1 4.4 29.4 1.0
C A:SER630 4.5 26.9 1.0
CG A:TYR662 4.6 26.2 1.0
CG2 A:VAL711 4.6 25.0 1.0
CE1 A:TYR662 4.6 24.1 1.0
CE1 A:TYR666 4.6 25.1 1.0
CG A:TYR631 4.7 25.5 1.0
OH A:TYR662 4.7 25.8 1.0
CD1 A:TYR662 4.7 22.5 1.0

Chlorine binding site 2 out of 4 in 3sww

Go back to Chlorine Binding Sites List in 3sww
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:37.9
occ:1.00
 CL2 A:KXB1 0.0 37.9 1.0
C09 A:KXB1 1.7 31.2 1.0
C03 A:KXB1 2.6 28.1 1.0
C04 A:KXB1 2.7 29.4 1.0
C05 A:KXB1 3.0 30.7 1.0
ND2 A:ASN710 3.3 24.4 1.0
C06 A:KXB1 3.4 33.6 1.0
OH A:TYR662 3.4 25.8 1.0
NE2 A:HIS740 3.5 27.0 1.0
OG A:SER630 3.6 34.3 1.0
N21 A:KXB1 3.6 27.1 1.0
CD2 A:HIS740 3.6 29.2 1.0
CG A:ASN710 3.7 26.9 1.0
C13 A:KXB1 3.7 36.1 1.0
OD1 A:ASN710 3.7 24.8 1.0
C07 A:KXB1 3.7 27.6 1.0
NH2 A:ARG125 3.7 27.2 1.0
C08 A:KXB1 3.9 30.4 1.0
OE2 A:GLU205 3.9 26.0 1.0
C01 A:KXB1 4.0 27.1 1.0
C16 A:KXB1 4.2 28.0 1.0
C10 A:KXB1 4.3 32.3 1.0
O A:HOH793 4.3 24.0 1.0
CE1 A:HIS740 4.4 30.7 1.0
C02 A:KXB1 4.5 25.7 1.0
CZ A:TYR662 4.5 26.7 1.0
CG A:HIS740 4.5 25.3 1.0
C11 A:KXB1 4.6 30.4 1.0
CB A:ASN710 4.7 22.0 1.0
CG2 A:VAL711 4.7 25.0 1.0
N20 A:KXB1 4.8 36.6 1.0
CB A:SER630 4.8 28.3 1.0
N19 A:KXB1 4.9 31.7 1.0
ND1 A:HIS740 4.9 23.5 1.0

Chlorine binding site 3 out of 4 in 3sww

Go back to Chlorine Binding Sites List in 3sww
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:35.4
occ:1.00
 CL1 B:KXB2 0.0 35.4 1.0
C08 B:KXB2 1.7 33.8 1.0
C03 B:KXB2 2.6 33.8 1.0
C02 B:KXB2 2.7 26.9 1.0
CG2 B:VAL656 3.3 24.2 1.0
C09 B:KXB2 3.9 31.5 1.0
C01 B:KXB2 3.9 31.4 1.0
N B:TYR631 4.0 29.1 1.0
CH2 B:TRP659 4.0 27.6 1.0
CE2 B:TYR662 4.0 25.7 1.0
CA B:TYR631 4.1 27.2 1.0
CZ3 B:TRP659 4.1 25.7 1.0
OG B:SER630 4.2 35.8 1.0
CZ B:TYR662 4.2 28.0 1.0
CD2 B:TYR662 4.3 27.6 1.0
CB B:TYR631 4.3 26.2 1.0
CD2 B:TYR631 4.3 23.4 1.0
CB B:VAL656 4.3 26.2 1.0
C04 B:KXB2 4.4 32.6 1.0
C B:SER630 4.5 30.1 1.0
CE1 B:TYR662 4.5 23.1 1.0
CG2 B:VAL711 4.5 24.8 1.0
CE1 B:TYR666 4.6 25.2 1.0
CG B:TYR662 4.6 25.6 1.0
OH B:TYR662 4.6 26.1 1.0
CD1 B:TYR662 4.7 24.0 1.0
CG B:TYR631 4.7 24.1 1.0
O B:SER630 4.9 28.6 1.0
CZ B:TYR666 5.0 29.4 1.0

Chlorine binding site 4 out of 4 in 3sww

Go back to Chlorine Binding Sites List in 3sww
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Dpp-IV in Complex with Sa-(+)-3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyphenyl)- 2-Methyl- 5H-Pyrrolo[3,4-B]Pyridin-7(6H)-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:40.4
occ:1.00
 CL2 B:KXB2 0.0 40.4 1.0
C09 B:KXB2 1.7 31.5 1.0
C03 B:KXB2 2.6 33.8 1.0
C04 B:KXB2 2.7 32.6 1.0
C05 B:KXB2 3.1 32.7 1.0
ND2 B:ASN710 3.3 24.6 1.0
C06 B:KXB2 3.4 35.3 1.0
NE2 B:HIS740 3.5 27.4 1.0
CD2 B:HIS740 3.5 26.6 1.0
OH B:TYR662 3.5 26.1 1.0
OD1 B:ASN710 3.7 26.8 1.0
CG B:ASN710 3.7 26.2 1.0
OG B:SER630 3.7 35.8 1.0
N21 B:KXB2 3.7 23.6 1.0
C13 B:KXB2 3.7 31.5 1.0
NH2 B:ARG125 3.7 29.2 1.0
C07 B:KXB2 3.8 30.8 1.0
C08 B:KXB2 3.9 33.8 1.0
OE2 B:GLU205 4.0 28.9 1.0
C01 B:KXB2 4.0 31.4 1.0
C16 B:KXB2 4.4 28.2 1.0
CE1 B:HIS740 4.4 27.8 1.0
C10 B:KXB2 4.4 33.8 1.0
CG B:HIS740 4.4 27.1 1.0
O B:HOH17 4.4 25.8 1.0
C02 B:KXB2 4.5 26.9 1.0
CZ B:TYR662 4.6 28.0 1.0
CG2 B:VAL711 4.7 24.8 1.0
C11 B:KXB2 4.7 29.4 1.0
CB B:ASN710 4.8 23.1 1.0
CB B:SER630 4.8 28.8 1.0
N20 B:KXB2 4.8 39.1 1.0
ND1 B:HIS740 4.9 24.1 1.0

Reference:

W.Wang, P.Devasthale, A.Wang, T.Harrity, D.Egan, N.Morgan, M.Cap, A.Fura, H.E.Klei, K.Kish, C.Weigelt, L.Sun, P.Levesque, Y.X.Li, R.Zahler, M.S.Kirby, L.G.Hamann. 7-Oxopyrrolopyridine-Derived DPP4 Inhibitors-Mitigation of Cyp and Herg Liabilities Via Introduction of Polar Functionalities in the Active Site. Bioorg.Med.Chem.Lett. V. 21 6646 2011.
ISSN: ISSN 0960-894X
PubMed: 21996520
DOI: 10.1016/J.BMCL.2011.09.074
Page generated: Sun Jul 21 04:51:05 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy