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Chlorine in PDB 4pv7: Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor

Enzymatic activity of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor

All present enzymatic activity of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor:
3.4.14.5;

Protein crystallography data

The structure of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor, PDB code: 4pv7 was solved by P.Xiao, R.Guo, S.Huang, H.Cui, S.Ye, Z.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.75 / 3.24
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 79.815, 79.815, 286.756, 90.00, 90.00, 120.00
R / Rfree (%) 22.3 / 26.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor (pdb code 4pv7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor, PDB code: 4pv7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4pv7

Go back to Chlorine Binding Sites List in 4pv7
Chlorine binding site 1 out of 4 in the Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:0.2
occ:1.00
CL1 A:CJP1000 0.0 0.2 1.0
C13 A:CJP1000 1.8 0.9 1.0
C12 A:CJP1000 2.7 0.7 1.0
C14 A:CJP1000 2.7 0.2 1.0
CG2 A:VAL656 3.5 0.5 1.0
N A:TYR631 3.9 0.1 1.0
C11 A:CJP1000 4.0 0.2 1.0
CA A:TYR631 4.0 0.2 1.0
C15 A:CJP1000 4.0 0.3 1.0
CH2 A:TRP659 4.1 0.7 1.0
CB A:TYR631 4.1 0.8 1.0
CD1 A:TYR631 4.2 0.2 1.0
C A:SER630 4.2 0.8 1.0
CE2 A:TYR662 4.2 0.7 1.0
CZ3 A:TRP659 4.3 0.5 1.0
CZ A:TYR662 4.3 0.1 1.0
CB A:VAL656 4.3 1.0 1.0
O A:SER630 4.5 0.9 1.0
CE2 A:TYR666 4.5 0.5 1.0
C10 A:CJP1000 4.5 0.7 1.0
CD2 A:TYR662 4.5 0.1 1.0
CB A:SER630 4.5 0.4 1.0
CG2 A:VAL711 4.6 0.5 1.0
CG A:TYR631 4.6 0.3 1.0
CE1 A:TYR662 4.6 0.9 1.0
OH A:TYR662 4.6 0.2 1.0
CA A:SER630 4.8 1.0 1.0
CG A:TYR662 4.9 0.7 1.0
CD1 A:TYR662 4.9 0.6 1.0
CD2 A:TYR666 5.0 0.8 1.0

Chlorine binding site 2 out of 4 in 4pv7

Go back to Chlorine Binding Sites List in 4pv7
Chlorine binding site 2 out of 4 in the Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:0.1
occ:1.00
CL2 A:CJP1000 0.0 0.1 1.0
C11 A:CJP1000 1.8 0.2 1.0
C12 A:CJP1000 2.8 0.7 1.0
C10 A:CJP1000 2.8 0.7 1.0
NE2 A:HIS740 2.9 1.0 1.0
C8 A:CJP1000 3.1 0.7 1.0
O23 A:CJP1000 3.2 0.6 1.0
CD2 A:HIS740 3.3 0.5 1.0
OG A:SER630 3.4 0.2 1.0
N9 A:CJP1000 3.5 0.4 1.0
OD1 A:ASN710 3.7 0.9 1.0
NH2 A:ARG125 3.7 0.1 1.0
S20 A:CJP1000 3.8 0.7 1.0
C7 A:CJP1000 3.8 0.3 1.0
CE1 A:HIS740 4.0 0.5 1.0
C13 A:CJP1000 4.0 0.9 1.0
C15 A:CJP1000 4.1 0.3 1.0
CG A:ASN710 4.1 0.1 1.0
CB A:SER630 4.2 0.4 1.0
C21 A:CJP1000 4.3 0.8 1.0
OH A:TYR662 4.3 0.2 1.0
C4 A:CJP1000 4.4 0.6 1.0
C16 A:CJP1000 4.4 0.7 1.0
CG A:HIS740 4.5 0.7 1.0
ND2 A:ASN710 4.5 0.1 1.0
OE1 A:GLU205 4.5 0.8 1.0
C14 A:CJP1000 4.6 0.2 1.0
C3 A:CJP1000 4.6 0.5 1.0
ND1 A:HIS740 4.8 99.6 1.0
CG2 A:VAL711 4.9 0.5 1.0
CB A:ASN710 5.0 0.3 1.0

Chlorine binding site 3 out of 4 in 4pv7

Go back to Chlorine Binding Sites List in 4pv7
Chlorine binding site 3 out of 4 in the Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:0.2
occ:1.00
CL1 B:CJP1000 0.0 0.2 1.0
C13 B:CJP1000 1.8 0.9 1.0
C12 B:CJP1000 2.7 0.8 1.0
C14 B:CJP1000 2.7 0.2 1.0
CG2 B:VAL656 3.5 0.8 1.0
N B:TYR631 3.8 0.1 1.0
CA B:TYR631 4.0 0.7 1.0
C11 B:CJP1000 4.0 0.3 1.0
C15 B:CJP1000 4.0 0.3 1.0
CH2 B:TRP659 4.1 0.9 1.0
CB B:TYR631 4.1 0.8 1.0
CD1 B:TYR631 4.1 0.3 1.0
C B:SER630 4.2 0.4 1.0
CZ3 B:TRP659 4.2 0.7 1.0
CE2 B:TYR662 4.3 0.5 1.0
CZ B:TYR662 4.3 0.5 1.0
CB B:VAL656 4.3 0.6 1.0
CE2 B:TYR666 4.5 0.1 1.0
C10 B:CJP1000 4.5 0.8 1.0
CB B:SER630 4.5 0.1 1.0
CG B:TYR631 4.5 1.0 1.0
CD2 B:TYR662 4.6 0.3 1.0
CG2 B:VAL711 4.6 0.7 1.0
O B:SER630 4.6 0.5 1.0
OH B:TYR662 4.6 0.5 1.0
CE1 B:TYR662 4.7 0.0 1.0
CA B:SER630 4.8 0.8 1.0
CG B:TYR662 4.9 0.6 1.0
CD1 B:TYR662 5.0 0.9 1.0
CD2 B:TYR666 5.0 0.2 1.0

Chlorine binding site 4 out of 4 in 4pv7

Go back to Chlorine Binding Sites List in 4pv7
Chlorine binding site 4 out of 4 in the Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Cocrystal Structure of Dipeptidyl-Peptidase 4 with An Indole Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1000

b:0.8
occ:1.00
CL2 B:CJP1000 0.0 0.8 1.0
C11 B:CJP1000 1.8 0.3 1.0
C12 B:CJP1000 2.8 0.8 1.0
C10 B:CJP1000 2.9 0.8 1.0
NE2 B:HIS740 2.9 0.1 1.0
C8 B:CJP1000 3.1 0.7 1.0
O23 B:CJP1000 3.2 0.7 1.0
CD2 B:HIS740 3.3 0.3 1.0
OG B:SER630 3.3 0.5 1.0
N9 B:CJP1000 3.5 0.3 1.0
NH2 B:ARG125 3.7 0.8 1.0
OD1 B:ASN710 3.7 0.8 1.0
S20 B:CJP1000 3.8 0.5 1.0
C7 B:CJP1000 3.9 0.4 1.0
CE1 B:HIS740 4.0 0.0 1.0
C13 B:CJP1000 4.1 0.9 1.0
CB B:SER630 4.1 0.1 1.0
C15 B:CJP1000 4.1 0.3 1.0
CG B:ASN710 4.2 0.7 1.0
C21 B:CJP1000 4.3 0.0 1.0
C4 B:CJP1000 4.4 0.6 1.0
OH B:TYR662 4.4 0.5 1.0
ND2 B:ASN710 4.5 0.2 1.0
CG B:HIS740 4.5 0.6 1.0
C16 B:CJP1000 4.5 0.6 1.0
OE1 B:GLU205 4.6 0.7 1.0
C14 B:CJP1000 4.6 0.2 1.0
C3 B:CJP1000 4.6 0.5 1.0
ND1 B:HIS740 4.8 0.9 1.0
CG2 B:VAL711 4.9 0.7 1.0
CZ B:ARG125 5.0 0.6 1.0

Reference:

P.Xiao, R.Guo, S.Huang, H.Cui, S.Ye, Z.Zhang. Discovery of Dipeptidyl Peptidase IV (DPP4) Inhibitors Based on A Novel Indole Scaffold Chin.Chem.Lett. V. 25 673 2014.
ISSN: ISSN 1001-8417
DOI: 10.1016/J.CCLET.2014.03.047
Page generated: Fri Jul 11 20:32:56 2025

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