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Chlorine in PDB 1m78: Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225)

Enzymatic activity of Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225)

All present enzymatic activity of Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225):
1.5.1.3;

Protein crystallography data

The structure of Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225), PDB code: 1m78 was solved by M.Whitlow, A.J.Howard, L.F.Kuyper, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.71
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 76.910, 67.280, 38.490, 90.00, 93.07, 90.00
R / Rfree (%) n/a / n/a

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225) (pdb code 1m78). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225), PDB code: 1m78:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 1m78

Go back to Chlorine Binding Sites List in 1m78
Chlorine binding site 1 out of 2 in the Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl194

b:13.6
occ:1.00
 CL A:CLZ194 0.0 13.6 1.0
C8 A:CLZ194 1.8 11.0 1.0
C7 A:CLZ194 2.6 15.1 1.0
C9 A:CLZ194 2.8 10.2 1.0
N13 A:CLZ194 2.9 16.0 1.0
N5 A:CLZ194 3.0 10.9 1.0
O A:ILE112 3.3 8.9 1.0
C1 A:CLZ194 3.3 12.1 1.0
CZ A:PHE36 3.8 13.6 1.0
C4N A:NDP193 3.8 8.9 1.0
C5N A:NDP193 3.9 12.9 1.0
C12 A:CLZ194 4.0 13.2 1.0
CE2 A:PHE36 4.1 11.9 1.0
C10 A:CLZ194 4.1 11.0 1.0
CB A:ILE112 4.1 8.6 1.0
CE1 A:PHE36 4.2 16.6 1.0
CD1 A:ILE112 4.3 10.6 1.0
C A:ILE112 4.4 9.1 1.0
CG1 A:ILE112 4.4 3.7 1.0
C11 A:CLZ194 4.5 8.9 1.0
N2 A:CLZ194 4.6 10.4 1.0
CD2 A:PHE36 4.7 12.1 1.0
CA A:ILE112 4.8 8.2 1.0
CD1 A:PHE36 4.9 12.8 1.0
C3N A:NDP193 5.0 6.5 1.0

Chlorine binding site 2 out of 2 in 1m78

Go back to Chlorine Binding Sites List in 1m78
Chlorine binding site 2 out of 2 in the Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Candida Albicans Dihydrofolate Reductase Complexed with Dihydro- Nicotinamide-Adenine-Dinucleotide Phosphate (Nadph) and 5-Chloryl-2, 4,6-Quinazolinetriamine (GW1225) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl196

b:14.7
occ:1.00
 CL B:CLZ196 0.0 14.7 1.0
C8 B:CLZ196 1.7 11.9 1.0
C7 B:CLZ196 2.7 18.0 1.0
C9 B:CLZ196 2.8 12.3 1.0
N13 B:CLZ196 2.9 16.5 1.0
N5 B:CLZ196 2.9 9.2 1.0
C1 B:CLZ196 3.2 9.3 1.0
O B:ILE112 3.2 10.7 1.0
C4N B:NDP195 3.7 12.0 1.0
CZ B:PHE36 3.8 10.4 1.0
C5N B:NDP195 3.8 14.4 1.0
C12 B:CLZ196 4.0 15.0 1.0
C10 B:CLZ196 4.1 11.0 1.0
CB B:ILE112 4.1 10.4 1.0
CE2 B:PHE36 4.2 14.2 1.0
CE1 B:PHE36 4.2 15.8 1.0
CD1 B:ILE112 4.3 7.1 1.0
C B:ILE112 4.4 6.3 1.0
CG1 B:ILE112 4.5 8.1 1.0
C11 B:CLZ196 4.6 11.7 1.0
N2 B:CLZ196 4.6 7.7 1.0
CG2 B:THR58 4.7 12.1 1.0
CA B:ILE112 4.8 8.2 1.0
C3N B:NDP195 4.9 12.0 1.0
CD2 B:PHE36 4.9 14.9 1.0
C6N B:NDP195 4.9 13.7 1.0
CD1 B:PHE36 4.9 16.3 1.0

Reference:

M.Whitlow, A.J.Howard, D.Stewart, K.D.Hardman, L.F.Kuyper, D.P.Baccanari, M.E.Fling, R.L.Tansik. X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and An Inhibited Ternary Complex. J.Biol.Chem. V. 272 30289 1997.
ISSN: ISSN 0021-9258
PubMed: 9374515
DOI: 10.1074/JBC.272.48.30289
Page generated: Sat Jul 20 00:03:40 2024

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