Chlorine in PDB 4lko: Crystal Structure of Human Dpp-IV in Complex with Bms-744891

All present enzymatic activity of Crystal Structure of Human Dpp-IV in Complex with Bms-744891:
3.4.14.5;

The structure of Crystal Structure of Human Dpp-IV in Complex with Bms-744891, PDB code: 4lko 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)	47.43 / 2.43
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.900, 68.300, 421.500, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Chlorine atom in the Crystal Structure of Human Dpp-IV in Complex with Bms-744891 (pdb code 4lko). 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 Bms-744891, PDB code: 4lko:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Bms-744891


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 Bms-744891 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:61.6 occ:1.00 CL A:1WH801 0.0 61.6 1.0 C15 A:1WH801 1.6 54.4 1.0 C16 A:1WH801 2.5 53.5 1.0 C14 A:1WH801 2.7 53.9 1.0 C2 A:1WH801 3.2 54.9 1.0 ND2 A:ASN710 3.5 35.9 1.0 N A:1WH801 3.6 52.1 1.0 OH A:TYR662 3.6 33.0 1.0 NE2 A:HIS740 3.7 40.8 1.0 OD1 A:ASN710 3.7 38.8 1.0 C7A A:1WH801 3.7 56.9 1.0 C17 A:1WH801 3.7 53.5 1.0 CG A:ASN710 3.8 37.7 1.0 CD2 A:HIS740 3.8 38.6 1.0 C3 A:1WH801 3.9 56.3 1.0 NH2 A:ARG125 3.9 35.2 1.0 OG A:SER630 4.0 47.5 1.0 C19 A:1WH801 4.0 53.0 1.0 O2 A:1WH801 4.0 56.9 1.0 OE2 A:GLU205 4.0 40.1 1.0 C A:1WH801 4.1 57.1 1.0 O A:HOH903 4.2 39.5 1.0 C1 A:1WH801 4.4 52.3 1.0 C18 A:1WH801 4.4 53.5 1.0 CE1 A:HIS740 4.5 39.3 1.0 C3A A:1WH801 4.6 57.5 1.0 CZ A:TYR662 4.6 32.9 1.0 CG A:HIS740 4.7 41.5 1.0 C5 A:1WH801 4.7 57.3 1.0 CG2 A:VAL711 4.7 36.1 1.0 CB A:SER630 4.8 41.4 1.0 CB A:ASN710 4.8 36.7 1.0 CL1 A:1WH801 4.9 58.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Bms-744891


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 Bms-744891 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:58.5 occ:1.00 CL1 A:1WH801 0.0 58.5 1.0 C17 A:1WH801 1.6 53.5 1.0 C16 A:1WH801 2.5 53.5 1.0 C18 A:1WH801 2.8 53.5 1.0 CG2 A:VAL656 3.3 37.2 1.0 OG A:SER630 3.8 47.5 1.0 C15 A:1WH801 3.8 54.4 1.0 CE2 A:TYR662 3.8 34.0 1.0 CZ A:TYR662 3.9 32.9 1.0 C19 A:1WH801 4.1 53.0 1.0 CD2 A:TYR662 4.1 30.7 1.0 CE1 A:TYR662 4.1 31.8 1.0 N A:TYR631 4.2 38.8 1.0 CG2 A:VAL711 4.2 36.1 1.0 CH2 A:TRP659 4.2 40.7 1.0 CB A:VAL656 4.2 39.3 1.0 CZ3 A:TRP659 4.3 39.4 1.0 OH A:TYR662 4.3 33.0 1.0 CD1 A:TYR662 4.4 32.2 1.0 CG A:TYR662 4.4 34.0 1.0 CA A:TYR631 4.4 37.2 1.0 C14 A:1WH801 4.5 53.9 1.0 CB A:TYR631 4.5 37.2 1.0 C A:SER630 4.7 39.7 1.0 CD2 A:TYR631 4.7 38.0 1.0 CE1 A:TYR666 4.9 34.9 1.0 CL A:1WH801 4.9 61.6 1.0 CB A:SER630 4.9 41.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Bms-744891


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 Bms-744891 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:65.4 occ:1.00 CL B:1WH801 0.0 65.4 1.0 C15 B:1WH801 1.7 57.0 1.0 C16 B:1WH801 2.6 56.7 1.0 C14 B:1WH801 2.7 56.7 1.0 C2 B:1WH801 3.1 57.1 1.0 ND2 B:ASN710 3.3 38.9 1.0 OH B:TYR662 3.4 41.2 1.0 N B:1WH801 3.5 57.4 1.0 NH2 B:ARG125 3.7 35.8 1.0 NE2 B:HIS740 3.7 41.9 1.0 C3 B:1WH801 3.7 57.7 1.0 C7A B:1WH801 3.7 58.9 1.0 OD1 B:ASN710 3.7 41.8 1.0 CG B:ASN710 3.7 38.6 1.0 CD2 B:HIS740 3.8 41.9 1.0 C17 B:1WH801 3.9 57.9 1.0 OE2 B:GLU205 3.9 43.4 1.0 C19 B:1WH801 4.0 55.2 1.0 O2 B:1WH801 4.0 58.5 1.0 OG B:SER630 4.0 50.8 1.0 C B:1WH801 4.1 59.5 1.0 C1 B:1WH801 4.1 55.8 1.0 O B:HOH912 4.1 40.9 1.0 C18 B:1WH801 4.4 55.4 1.0 C5 B:1WH801 4.5 58.8 1.0 CZ B:TYR662 4.5 43.1 1.0 C3A B:1WH801 4.5 59.3 1.0 CE1 B:HIS740 4.5 41.8 1.0 CG B:HIS740 4.8 40.6 1.0 CB B:ASN710 4.9 38.6 1.0 N1 B:1WH801 4.9 58.8 1.0 CZ B:ARG125 5.0 39.5 1.0 CB B:SER630 5.0 43.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Dpp-IV in Complex with Bms-744891


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 Bms-744891 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:58.2 occ:1.00 CL1 B:1WH801 0.0 58.2 1.0 C17 B:1WH801 1.7 57.9 1.0 C16 B:1WH801 2.6 56.7 1.0 C18 B:1WH801 2.8 55.4 1.0 CG2 B:VAL656 3.3 37.5 1.0 OG B:SER630 3.8 50.8 1.0 C15 B:1WH801 3.9 57.0 1.0 CE2 B:TYR662 4.0 41.9 1.0 CZ B:TYR662 4.0 43.1 1.0 C19 B:1WH801 4.1 55.2 1.0 CH2 B:TRP659 4.1 40.0 1.0 N B:TYR631 4.2 40.9 1.0 CZ3 B:TRP659 4.2 39.2 1.0 CD2 B:TYR662 4.2 41.5 1.0 CA B:TYR631 4.3 37.7 1.0 CB B:VAL656 4.3 38.2 1.0 CE1 B:TYR662 4.3 41.5 1.0 CD2 B:TYR631 4.3 35.9 1.0 CB B:TYR631 4.4 37.3 1.0 CG2 B:VAL711 4.4 36.1 1.0 OH B:TYR662 4.5 41.2 1.0 C14 B:1WH801 4.5 56.7 1.0 CG B:TYR662 4.5 42.1 1.0 CD1 B:TYR662 4.6 38.9 1.0 C B:SER630 4.6 42.6 1.0 CE1 B:TYR666 4.8 35.3 1.0 CG B:TYR631 4.8 36.3 1.0

P.Devasthale, Y.Wang, W.Wang, J.Fevig, J.Feng, A.Wang, T.Harrity, D.Egan, N.Morgan, M.Cap, A.Fura, H.E.Klei, K.Kish, C.Weigelt, L.Sun, P.Levesque, F.Moulin, Y.X.Li, R.Zahler, M.S.Kirby, L.G.Hamann. Optimization of Activity, Selectivity, and Liability Profiles in 5-Oxopyrrolopyridine DPP4 Inhibitors Leading to Clinical Candidate (Sa)-2-(3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl-5- Oxo-5H-Pyrrolo[3,4-B]Pyridin-6(7H)-Yl)-N,N-Dimethylacetamide (Bms-767778). J.Med.Chem. V. 56 7343 2013.
ISSN: ISSN 0022-2623
PubMed: 23964740
DOI: 10.1021/JM4008906