Chlorine in PDB 6ayb: Naegleria Fowleri CYP51-Ketoconazole Complex

Protein crystallography data

The structure of Naegleria Fowleri CYP51-Ketoconazole Complex, PDB code: 6ayb was solved by A.Debnath, C.M.Calvet, G.Jennings, W.Zhou, A.Aksenov, M.Luth, R.Abagyan, W.D.Nes, J.H.Mckerrow, L.M.Podust, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.50 / 1.87
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 119.210, 55.250, 71.620, 90.00, 100.13, 90.00
R / Rfree (%) 24.3 / 28.4

Other elements in 6ayb:

The structure of Naegleria Fowleri CYP51-Ketoconazole Complex also contains other interesting chemical elements:

Iron (Fe) 1 atom
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Naegleria Fowleri CYP51-Ketoconazole Complex (pdb code 6ayb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Naegleria Fowleri CYP51-Ketoconazole Complex, PDB code: 6ayb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ayb

Go back to Chlorine Binding Sites List in 6ayb
Chlorine binding site 1 out of 2 in the Naegleria Fowleri CYP51-Ketoconazole Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Naegleria Fowleri CYP51-Ketoconazole Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:36.8
occ:1.00
CL1 A:KKK508 0.0 36.8 1.0
C11 A:KKK508 1.8 37.7 1.0
C10 A:KKK508 2.7 34.9 1.0
C12 A:KKK508 2.8 32.4 1.0
CMD A:HEM501 3.8 28.6 1.0
O A:ALA289 3.8 28.1 1.0
CB A:ALA289 3.9 30.7 1.0
C9 A:KKK508 3.9 34.7 1.0
C A:ALA289 4.0 30.5 1.0
C13 A:KKK508 4.1 32.2 1.0
CG2 A:VAL119 4.3 28.0 1.0
N A:GLY290 4.3 29.7 1.0
CG1 A:VAL119 4.4 28.3 1.0
C2D A:HEM501 4.5 27.4 1.0
CA A:ALA289 4.5 29.2 1.0
CA A:GLY290 4.6 32.3 1.0
C8 A:KKK508 4.6 34.3 1.0
CB A:ALA293 4.6 35.2 1.0
CB A:VAL119 4.9 28.9 1.0

Chlorine binding site 2 out of 2 in 6ayb

Go back to Chlorine Binding Sites List in 6ayb
Chlorine binding site 2 out of 2 in the Naegleria Fowleri CYP51-Ketoconazole Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Naegleria Fowleri CYP51-Ketoconazole Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:48.2
occ:1.00
CL2 A:KKK508 0.0 48.2 1.0
C9 A:KKK508 1.8 34.7 1.0
C10 A:KKK508 2.6 34.9 1.0
C8 A:KKK508 2.9 34.3 1.0
CZ A:PHE114 3.1 37.5 1.0
C4 A:KKK508 3.2 34.4 1.0
CD1 A:PHE292 3.2 35.0 1.0
O2 A:KKK508 3.2 39.5 1.0
C5 A:KKK508 3.3 35.7 1.0
CE1 A:PHE292 3.7 38.3 1.0
N1 A:KKK508 3.7 37.7 1.0
C3 A:KKK508 3.8 35.1 1.0
CE1 A:PHE114 3.8 37.0 1.0
C11 A:KKK508 3.9 37.7 1.0
C13 A:KKK508 4.1 32.2 1.0
CE A:MET110 4.1 49.0 1.0
CE2 A:PHE114 4.2 40.7 1.0
CG A:PHE292 4.2 36.6 1.0
N A:ALA293 4.5 32.9 1.0
C12 A:KKK508 4.5 32.4 1.0
CB A:PHE292 4.5 35.1 1.0
C7 A:KKK508 4.5 37.4 1.0
O A:ALA289 4.7 28.1 1.0
CA A:ALA293 4.7 37.9 1.0
O1 A:KKK508 4.7 39.0 1.0
CB A:ALA293 4.7 35.2 1.0
C1 A:KKK508 4.7 30.4 1.0
C A:PHE292 4.9 35.9 1.0
C2 A:KKK508 4.9 29.3 1.0
CZ A:PHE292 4.9 37.9 1.0

Reference:

A.Debnath, C.M.Calvet, G.Jennings, W.Zhou, A.Aksenov, M.R.Luth, R.Abagyan, W.D.Nes, J.H.Mckerrow, L.M.Podust. CYP51 Is An Essential Drug Target For the Treatment of Primary Amoebic Meningoencephalitis (Pam). Plos Negl Trop Dis V. 11 06104 2017.
ISSN: ESSN 1935-2735
PubMed: 29284029
DOI: 10.1371/JOURNAL.PNTD.0006104
Page generated: Sat Dec 12 12:44:54 2020

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