Chlorine in PDB 3h0c: Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor

All present enzymatic activity of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor:
3.4.14.5;

The structure of Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor, PDB code: 3h0c was solved by S.Nordhoff, S.Cerezo-Galvez, H.Deppe, O.Hill, M.Lopez-Canet, C.Rummey, M.Thiemann, V.G.Matassa, P.J.Edwards, A.Feurer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.694, 67.072, 425.135, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor (pdb code 3h0c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor, PDB code: 3h0c:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor


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 Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:38.4 occ:1.00 CL6 A:PS41 0.0 38.4 1.0 C9 A:PS41 1.7 36.2 1.0 C11 A:PS41 2.7 36.5 1.0 C7 A:PS41 2.7 35.4 1.0 CD2 A:TYR631 3.5 24.0 1.0 CG2 A:VAL656 3.7 26.0 1.0 CB A:TYR631 3.8 25.9 1.0 CH2 A:TRP659 3.9 19.9 1.0 CE1 A:TYR666 3.9 32.4 1.0 C8 A:PS41 4.0 35.1 1.0 C12 A:PS41 4.0 36.1 1.0 N A:TYR631 4.0 25.7 1.0 CA A:TYR631 4.0 25.7 1.0 CZ A:TYR666 4.1 32.5 1.0 OH A:TYR666 4.1 32.2 1.0 CG A:TYR631 4.1 24.9 1.0 CZ3 A:TRP659 4.2 20.1 1.0 CE2 A:TYR662 4.2 27.6 1.0 CZ A:TYR662 4.3 28.1 1.0 C10 A:PS41 4.5 35.8 1.0 CE2 A:TYR631 4.5 24.2 1.0 CD1 A:TYR666 4.6 32.3 1.0 CD2 A:TYR662 4.6 28.7 1.0 OH A:TYR662 4.6 28.1 1.0 C A:SER630 4.8 25.9 1.0 CE2 A:TYR666 4.8 31.8 1.0 CE1 A:TYR662 4.9 27.8 1.0 CB A:VAL656 4.9 26.4 1.0 OH A:TYR547 5.0 29.1 1.0 OG A:SER630 5.0 27.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor


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 Dipeptidyl Peptidase IV (CD26) in Complex with A Reversed Amide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:38.5 occ:1.00 CL6 B:PS41 0.0 38.5 1.0 C9 B:PS41 1.7 35.3 1.0 C11 B:PS41 2.7 34.1 1.0 C7 B:PS41 2.7 34.6 1.0 CD2 B:TYR631 3.5 29.0 1.0 CE1 B:TYR666 3.7 31.6 1.0 CB B:TYR631 3.8 29.6 1.0 OH B:TYR666 3.8 33.2 1.0 CG2 B:VAL656 3.9 28.9 1.0 CZ B:TYR666 3.9 32.1 1.0 C12 B:PS41 4.0 33.5 1.0 C8 B:PS41 4.0 34.0 1.0 CA B:TYR631 4.0 29.4 1.0 CH2 B:TRP659 4.0 28.5 1.0 N B:TYR631 4.0 29.7 1.0 CG B:TYR631 4.1 29.1 1.0 CZ3 B:TRP659 4.2 27.9 1.0 CE2 B:TYR662 4.4 32.8 1.0 C10 B:PS41 4.5 34.1 1.0 CD1 B:TYR666 4.5 32.0 1.0 CE2 B:TYR631 4.5 29.0 1.0 CZ B:TYR662 4.5 32.3 1.0 OH B:TYR662 4.7 31.3 1.0 OH B:TYR547 4.8 27.7 1.0 CD2 B:TYR662 4.9 32.4 1.0 CE2 B:TYR666 4.9 31.6 1.0 C B:SER630 4.9 30.2 1.0 OG B:SER630 4.9 30.6 1.0

S.Nordhoff, S.Cerezo-Galvez, H.Deppe, O.Hill, M.Lopez-Canet, C.Rummey, M.Thiemann, V.G.Matassa, P.J.Edwards, A.Feurer. Discovery of B-Homophenylalanine Based Pyrrolidin-2-Ylmethyl Amides and Sulfonamides As Highly Potent and Selective Inhibitors of Dipeptidyl Peptidase IV To Be Published.