Atomistry » Chlorine » PDB 3pnf-3q12 » 3q0t
Atomistry »
  Chlorine »
    PDB 3pnf-3q12 »
      3q0t »

Chlorine in PDB 3q0t: Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate

Enzymatic activity of Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate

All present enzymatic activity of Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate:
3.4.14.5;

Protein crystallography data

The structure of Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate, PDB code: 3q0t 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) 47.95 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.686, 67.569, 420.978, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 26

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate (pdb code 3q0t). 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 Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate, PDB code: 3q0t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3q0t

Go back to Chlorine Binding Sites List in 3q0t
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate


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 Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:40.3
occ:1.00
 CL25 A:LGE1 0.0 40.3 1.0
C08 A:LGE1 1.7 42.0 1.0
C03 A:LGE1 2.6 36.3 1.0
C02 A:LGE1 2.7 37.6 1.0
CG2 A:VAL656 3.3 31.3 1.0
N A:TYR631 3.7 36.4 1.0
C09 A:LGE1 3.9 39.0 1.0
CA A:TYR631 3.9 31.4 1.0
CB A:TYR631 3.9 31.3 1.0
C01 A:LGE1 4.0 37.6 1.0
OG A:SER630 4.0 50.1 1.0
CD2 A:TYR631 4.2 28.2 1.0
CH2 A:TRP659 4.2 30.5 1.0
CE2 A:TYR662 4.3 35.0 1.0
CZ A:TYR662 4.3 36.9 1.0
CZ3 A:TRP659 4.3 27.8 1.0
C A:SER630 4.4 36.3 1.0
CB A:VAL656 4.4 33.8 1.0
C04 A:LGE1 4.4 41.3 1.0
CG A:TYR631 4.5 29.7 1.0
CD2 A:TYR662 4.5 36.4 1.0
CE1 A:TYR662 4.6 35.8 1.0
CG2 A:VAL711 4.6 34.0 1.0
OH A:TYR662 4.7 36.0 1.0
CE1 A:TYR666 4.8 32.1 1.0
CG A:TYR662 4.8 38.1 1.0
CD1 A:TYR662 4.8 33.1 1.0
O A:SER630 4.9 34.4 1.0
CB A:SER630 5.0 36.2 1.0

Chlorine binding site 2 out of 4 in 3q0t

Go back to Chlorine Binding Sites List in 3q0t
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate


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 Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:46.0
occ:1.00
 CL26 A:LGE1 0.0 46.0 1.0
C09 A:LGE1 1.7 39.0 1.0
C03 A:LGE1 2.6 36.3 1.0
C04 A:LGE1 2.7 41.3 1.0
C05 A:LGE1 3.0 38.7 1.0
ND2 A:ASN710 3.1 30.6 1.0
OH A:TYR662 3.3 36.0 1.0
N21 A:LGE1 3.4 37.9 1.0
C06 A:LGE1 3.5 41.4 1.0
OG A:SER630 3.6 50.1 1.0
CG A:ASN710 3.6 33.5 1.0
OD1 A:ASN710 3.6 34.3 1.0
C07 A:LGE1 3.7 35.9 1.0
NE2 A:HIS740 3.7 37.5 1.0
CD2 A:HIS740 3.8 36.6 1.0
NH2 A:ARG125 3.8 33.6 1.0
OE2 A:GLU205 3.8 26.3 1.0
C14 A:LGE1 3.9 43.0 1.0
C08 A:LGE1 3.9 42.0 1.0
C01 A:LGE1 4.0 37.6 1.0
C17 A:LGE1 4.1 37.2 1.0
CZ A:TYR662 4.4 36.9 1.0
C10 A:LGE1 4.4 37.6 1.0
C02 A:LGE1 4.5 37.6 1.0
O A:HOH895 4.6 25.0 1.0
CE1 A:HIS740 4.6 33.0 1.0
C11 A:LGE1 4.6 39.6 1.0
CG A:HIS740 4.6 34.5 1.0
CG2 A:VAL711 4.7 34.0 1.0
CB A:SER630 4.8 36.2 1.0
CB A:ASN710 4.8 29.9 1.0
CE1 A:TYR662 4.8 35.8 1.0
CD A:GLU205 4.9 34.9 1.0
N19 A:LGE1 5.0 38.6 1.0
N20 A:LGE1 5.0 39.4 1.0

Chlorine binding site 3 out of 4 in 3q0t

Go back to Chlorine Binding Sites List in 3q0t
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate


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 Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:40.7
occ:1.00
 CL25 B:LGE2 0.0 40.7 1.0
C08 B:LGE2 1.7 44.5 1.0
C03 B:LGE2 2.6 37.9 1.0
C02 B:LGE2 2.7 37.8 1.0
CG2 B:VAL656 3.4 33.3 1.0
OG B:SER630 3.9 44.3 1.0
C09 B:LGE2 3.9 40.0 1.0
N B:TYR631 3.9 38.0 1.0
C01 B:LGE2 4.0 39.1 1.0
CH2 B:TRP659 4.0 34.7 1.0
CA B:TYR631 4.1 38.6 1.0
CD2 B:TYR631 4.1 30.6 1.0
CB B:TYR631 4.2 31.9 1.0
CZ B:TYR662 4.2 41.0 1.0
CE2 B:TYR662 4.2 37.9 1.0
CZ3 B:TRP659 4.3 33.7 1.0
CB B:VAL656 4.4 38.7 1.0
C04 B:LGE2 4.5 43.1 1.0
C B:SER630 4.5 37.5 1.0
CG2 B:VAL711 4.5 29.4 1.0
CE1 B:TYR662 4.5 38.1 1.0
CD2 B:TYR662 4.5 35.9 1.0
OH B:TYR662 4.6 41.1 1.0
CG B:TYR631 4.6 28.6 1.0
CE1 B:TYR666 4.8 37.8 1.0
CD1 B:TYR662 4.8 34.1 1.0
CG B:TYR662 4.8 37.9 1.0
O B:SER630 4.9 37.6 1.0
CB B:SER630 5.0 36.6 1.0

Chlorine binding site 4 out of 4 in 3q0t

Go back to Chlorine Binding Sites List in 3q0t
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Dpp-IV in Complex Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate


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 Withsa-(+)- METHYL2-(3- (Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl- 7-Oxo-5H-Pyrrolo[3,4- B]Pyridin-6(7H)-Yl)Acetate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:40.9
occ:1.00
 CL26 B:LGE2 0.0 40.9 1.0
C09 B:LGE2 1.7 40.0 1.0
C03 B:LGE2 2.7 37.9 1.0
C04 B:LGE2 2.7 43.1 1.0
C05 B:LGE2 3.0 39.8 1.0
ND2 B:ASN710 3.2 33.7 1.0
OH B:TYR662 3.3 41.1 1.0
C06 B:LGE2 3.4 43.1 1.0
N21 B:LGE2 3.6 32.9 1.0
NH2 B:ARG125 3.6 34.3 1.0
NE2 B:HIS740 3.6 37.2 1.0
C14 B:LGE2 3.7 40.0 1.0
OG B:SER630 3.8 44.3 1.0
CG B:ASN710 3.8 37.5 1.0
CD2 B:HIS740 3.8 32.7 1.0
C07 B:LGE2 3.8 32.0 1.0
OE2 B:GLU205 3.9 29.8 1.0
OD1 B:ASN710 3.9 39.4 1.0
C08 B:LGE2 3.9 44.5 1.0
C01 B:LGE2 4.0 39.1 1.0
C17 B:LGE2 4.3 31.9 1.0
O B:HOH819 4.4 25.0 1.0
C10 B:LGE2 4.4 38.6 1.0
CE1 B:HIS740 4.4 36.8 1.0
C02 B:LGE2 4.5 37.8 1.0
CZ B:TYR662 4.5 41.0 1.0
CG B:HIS740 4.6 32.9 1.0
C11 B:LGE2 4.7 39.1 1.0
CG2 B:VAL711 4.7 29.4 1.0
N20 B:LGE2 4.8 45.4 1.0
CB B:ASN710 4.8 32.2 1.0
CB B:SER630 4.9 36.6 1.0
ND1 B:HIS740 4.9 39.0 1.0
CZ B:ARG125 4.9 39.5 1.0
N19 B:LGE2 5.0 36.7 1.0

Reference:

W.Wang, P.Devasthale, A.Wang, D.Egan, N.Morgan, M.Cap, A.Fura, H.E.Klei, K.Kish, L.Sun, P.Levesque, R.Zahler, M.Kirby, L.G.Hamann. Discovery of 7-Oxo-Pyrrolopyridines As Potent and Selective Inhibitors of DPP4 To Be Published.
Page generated: Fri Jul 11 09:15:42 2025

Last articles

Mg in 6TR4
Mg in 6TR3
Mg in 6TMF
Mg in 6TQO
Mg in 6TQN
Mg in 6TQF
Mg in 6TQE
Mg in 6TQB
Mg in 6TQA
Mg in 6TPS
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy