Chlorine in PDB 4pv7: 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;

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

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 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 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 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 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

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