Chlorine in PDB 8crh: Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil

The structure of Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil, PDB code: 8crh was solved by T.J.Kirkman, M.V.B.Dias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.36 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	43.776, 63.624, 167.583, 90, 90, 90
R / Rfree (%)	17.3 / 18.3

The binding sites of Chlorine atom in the Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil (pdb code 8crh). 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 Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil, PDB code: 8crh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil


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 Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:22.1 occ:1.00 CL14 B:VIL301 0.0 22.1 1.0 C11 B:VIL301 1.8 15.8 1.0 C10 B:VIL301 2.7 16.7 1.0 C12 B:VIL301 2.8 17.4 1.0 C12 B:VIL303 3.4 28.6 1.0 C13 B:VIL303 3.5 27.6 1.0 CG2 B:THR57 3.6 16.0 1.0 CG1 B:ILE61 3.6 19.4 1.0 C01 B:VIL303 3.7 25.4 1.0 CD1 B:ILE61 3.9 20.4 1.0 C09 B:VIL301 4.0 14.7 1.0 C13 B:VIL301 4.1 14.7 1.0 C11 B:VIL303 4.1 24.4 1.0 C08 B:VIL303 4.3 25.1 1.0 O B:THR57 4.3 17.2 1.0 CD1 B:ILE120 4.4 15.4 1.0 C08 B:VIL301 4.5 14.2 1.0 C10 B:VIL303 4.9 31.1 1.0 CL14 B:VIL303 4.9 30.6 1.0 C09 B:VIL303 4.9 30.3 1.0 C02 B:VIL303 5.0 25.2 1.0 N07 B:VIL303 5.0 27.6 1.0 C B:THR57 5.0 16.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil


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 Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:30.6 occ:1.00 CL14 B:VIL303 0.0 30.6 1.0 C11 B:VIL303 1.8 24.4 1.0 C12 B:VIL303 2.7 28.6 1.0 C10 B:VIL303 2.7 31.1 1.0 O2D B:NDP302 3.1 16.3 1.0 CD2 B:LEU25 3.7 18.3 1.0 C2D B:NDP302 3.9 15.0 1.0 C12 B:VIL301 3.9 17.4 1.0 CG B:LEU25 3.9 17.5 1.0 C13 B:VIL303 4.0 27.6 1.0 C09 B:VIL303 4.0 30.3 1.0 CD1 B:LEU60 4.0 26.2 1.0 N B:LEU25 4.2 18.7 1.0 O B:HOH564 4.3 25.9 1.0 O B:HOH603 4.3 42.0 1.0 CA B:SER24 4.4 23.5 1.0 C B:SER24 4.4 21.1 1.0 CB B:LEU60 4.5 20.0 1.0 C08 B:VIL303 4.5 25.1 1.0 C13 B:VIL301 4.6 14.7 1.0 N1N B:NDP302 4.6 13.6 1.0 C6N B:NDP302 4.6 13.9 1.0 O B:HOH569 4.7 36.8 1.0 C11 B:VIL301 4.8 15.8 1.0 O B:GLY23 4.8 27.6 1.0 CD1 B:LEU25 4.8 19.4 1.0 C1D B:NDP302 4.8 14.0 1.0 CG B:LEU60 4.9 20.9 1.0 CL14 B:VIL301 4.9 22.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil


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 Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:25.6 occ:1.00 CL14 A:VIL301 0.0 25.6 1.0 C11 A:VIL301 1.8 18.0 1.0 C10 A:VIL301 2.7 16.8 1.0 C12 A:VIL301 2.7 18.9 1.0 CG1 A:ILE61 3.3 16.3 1.0 C12 A:VIL303 3.4 28.6 1.0 CG2 A:THR57 3.6 14.8 1.0 CD1 A:ILE61 3.7 17.8 1.0 C11 A:VIL303 3.8 30.9 1.0 C13 A:VIL303 3.8 27.6 1.0 O A:THR57 3.9 15.5 1.0 C09 A:VIL301 4.0 15.7 1.0 C13 A:VIL301 4.0 16.2 1.0 CL14 A:VIL303 4.4 58.7 1.0 CD1 A:ILE120 4.4 14.5 1.0 C10 A:VIL303 4.5 26.5 1.0 C08 A:VIL303 4.5 23.5 1.0 C08 A:VIL301 4.5 14.4 1.0 CB A:ILE61 4.7 14.6 1.0 C A:THR57 4.7 13.7 1.0 C09 A:VIL303 4.8 27.2 1.0 C17 A:VIL303 4.9 26.1 1.0 CB A:THR57 5.0 15.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil


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 Candida Auris Dihydrofolate Reductase Complexed with Nadph and Cycloguanil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:58.7 occ:1.00 CL14 A:VIL303 0.0 58.7 1.0 C11 A:VIL303 1.8 30.9 1.0 C10 A:VIL303 2.7 26.5 1.0 C12 A:VIL303 2.8 28.6 1.0 O A:HOH614 3.2 28.3 1.0 CD1 A:LEU60 3.3 25.1 1.0 CB A:LEU60 3.5 18.5 1.0 C12 A:VIL301 3.7 18.9 1.0 CG A:LEU60 3.9 22.4 1.0 C09 A:VIL303 4.0 27.2 1.0 C13 A:VIL303 4.1 27.6 1.0 CL14 A:VIL301 4.4 25.6 1.0 O A:HOH432 4.4 38.3 1.0 C11 A:VIL301 4.4 18.0 1.0 O2D A:NDP302 4.4 20.8 1.0 CD2 A:LEU60 4.5 23.7 1.0 C13 A:VIL301 4.5 16.2 1.0 C08 A:VIL303 4.5 23.5 1.0 CB A:LEU25 4.6 24.5 1.0 N A:LEU25 4.7 19.5 1.0 O A:LEU60 4.7 20.2 1.0 CA A:LEU60 4.8 17.2 1.0 C A:LEU60 4.8 19.1 1.0 O A:HOH441 4.8 34.6 1.0 C2D A:NDP302 4.9 17.2 1.0

T.Kirkman, A.Sketcher, V.De Morais Barroso, K.Ishida, M.Tosin, M.V.B.Dias. Crystal Structure of Dihydrofolate Reductase From the Emerging Pathogenic Fungus Candida Auris. Acta Crystallogr D Struct 2023BIOL.
ISSN: ISSN 2059-7983
PubMed: 37428844
DOI: 10.1107/S2059798323004709