Chlorine in PDB 5zh2: Crystal Structure of Pfkrs with Inhibitor Clado-5

All present enzymatic activity of Crystal Structure of Pfkrs with Inhibitor Clado-5:
6.1.1.6;

The structure of Crystal Structure of Pfkrs with Inhibitor Clado-5, PDB code: 5zh2 was solved by P.Babbar, N.Malhotra, M.Sharma, K.Harlos, D.S.Reddy, Y.Manickam, A.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.05 / 2.66
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.810, 126.150, 181.570, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 25.8

The binding sites of Chlorine atom in the Crystal Structure of Pfkrs with Inhibitor Clado-5 (pdb code 5zh2). 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 Pfkrs with Inhibitor Clado-5, PDB code: 5zh2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Pfkrs with Inhibitor Clado-5


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 Pfkrs with Inhibitor Clado-5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:60.0 occ:1.00 NE1 A:TRP349 3.6 43.3 1.0 NH2 B:ARG108 3.8 55.5 1.0 O A:TYR351 3.8 37.5 1.0 NE B:ARG108 3.8 54.9 1.0 CE2 A:TRP349 4.2 43.4 1.0 CB A:TYR351 4.2 36.8 1.0 C A:TYR351 4.2 36.9 1.0 O A:ALA350 4.3 32.6 1.0 CZ2 A:TRP349 4.3 45.7 1.0 CZ B:ARG108 4.3 51.9 1.0 CD1 A:TRP349 4.5 42.5 1.0 NZ A:LYS321 4.7 51.0 1.0 CG B:ARG108 4.7 53.4 1.0 NZ B:LYS105 4.7 51.1 1.0 CA A:TYR351 4.8 35.9 1.0 N A:ALA352 4.9 37.5 1.0 CD B:ARG108 4.9 53.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Pfkrs with Inhibitor Clado-5


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 Pfkrs with Inhibitor Clado-5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:73.4 occ:1.00 NH2 A:ARG559 3.4 47.0 1.0 NE2 A:HIS338 3.5 51.1 1.0 NH1 A:ARG559 3.6 48.6 1.0 NZ A:LYS499 3.6 72.1 1.0 CZ A:ARG559 3.9 46.1 1.0 CE1 A:HIS338 4.1 51.3 1.0 C6 A:9CU602 4.3 38.0 1.0 OE1 A:GLU500 4.3 90.9 1.0 CE A:LYS499 4.3 70.3 1.0 CD2 A:HIS338 4.6 49.0 1.0 C5 A:9CU602 4.9 38.5 1.0 C10 A:9CU602 5.0 37.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Pfkrs with Inhibitor Clado-5


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 Pfkrs with Inhibitor Clado-5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:60.2 occ:1.00 ND2 B:ASN355 3.8 40.9 1.0 NE B:ARG483 3.9 36.5 1.0 CD B:ARG483 4.0 35.9 1.0 CZ B:ARG483 4.2 36.6 1.0 OD1 B:ASN355 4.2 49.4 1.0 CG B:ASN355 4.5 40.0 1.0 NH1 B:ARG483 4.5 36.1 1.0 CG B:ARG483 4.6 34.9 1.0 NH2 B:ARG483 4.7 34.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Pfkrs with Inhibitor Clado-5


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 Pfkrs with Inhibitor Clado-5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:61.2 occ:1.00 NH2 A:ARG108 3.6 55.1 1.0 NE A:ARG108 3.6 52.5 1.0 NE1 B:TRP349 3.7 32.4 1.0 O B:TYR351 4.0 30.2 1.0 CZ A:ARG108 4.1 50.7 1.0 CB B:TYR351 4.1 31.9 1.0 O B:ALA350 4.2 32.8 1.0 C B:TYR351 4.4 31.1 1.0 CE2 B:TRP349 4.5 32.1 1.0 CG A:ARG108 4.6 47.8 1.0 CZ2 B:TRP349 4.6 31.5 1.0 CD1 B:TRP349 4.6 31.8 1.0 CD A:ARG108 4.7 49.1 1.0 CA B:TYR351 4.8 32.2 1.0 N B:ALA352 4.9 32.2 1.0

P.Das, P.Babbar, N.Malhotra, M.Sharma, G.R.Jachak, R.G.Gonnade, D.Shanmugam, K.Harlos, M.Yogavel, A.Sharma, D.S.Reddy. Specific Stereoisomeric Conformations Determine the Drug Potency of Cladosporin Scaffold Against Malarial Parasite J. Med. Chem. V. 61 5664 2018.
ISSN: ISSN 1520-4804
PubMed: 29779382
DOI: 10.1021/ACS.JMEDCHEM.8B00565