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Fluorine in PDB 1fko: Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz)

Enzymatic activity of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz)

All present enzymatic activity of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz):
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz), PDB code: 1fko was solved by J.Ren, J.Milton, K.L.Weaver, S.A.Short, D.I.Stuart, D.K.Stammers, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 140.300, 109.700, 74.400, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 28.7

Other elements in 1fko:

The structure of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz) also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz) (pdb code 1fko). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz), PDB code: 1fko:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1fko

Go back to Fluorine Binding Sites List in 1fko
Fluorine binding site 1 out of 3 in the Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:62.8
occ:1.00
 F1 A:EFZ999 0.0 62.8 1.0
C13 A:EFZ999 1.3 72.8 1.0
F2 A:EFZ999 2.1 70.7 1.0
F3 A:EFZ999 2.1 75.1 1.0
C7 A:EFZ999 2.4 71.3 1.0
C8 A:EFZ999 2.8 76.0 1.0
C6 A:EFZ999 3.1 69.0 1.0
C5 A:EFZ999 3.4 63.4 1.0
CB A:TYR188 3.4 63.2 1.0
C A:TYR188 3.4 56.9 1.0
C9 A:EFZ999 3.5 81.3 1.0
O A:TYR188 3.6 57.8 1.0
O2 A:EFZ999 3.6 73.2 1.0
N A:GLY190 3.6 34.0 1.0
N A:VAL189 3.7 49.3 1.0
C A:VAL189 3.9 40.0 1.0
CA A:TYR188 3.9 56.5 1.0
CA A:VAL189 4.1 42.7 1.0
C1 A:EFZ999 4.1 71.3 1.0
CA A:GLY190 4.2 42.0 1.0
CB A:VAL106 4.3 58.6 1.0
CG A:TYR188 4.4 72.2 1.0
O A:VAL189 4.5 44.4 1.0
C14 A:EFZ999 4.5 70.6 1.0
C4 A:EFZ999 4.6 63.9 1.0
N A:EFZ999 4.6 71.1 1.0
CD1 A:TYR188 4.6 70.5 1.0
CG1 A:VAL106 4.6 57.0 1.0
CG2 A:VAL106 4.8 62.0 1.0
C10 A:EFZ999 4.9 80.5 1.0

Fluorine binding site 2 out of 3 in 1fko

Go back to Fluorine Binding Sites List in 1fko
Fluorine binding site 2 out of 3 in the Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:70.7
occ:1.00
 F2 A:EFZ999 0.0 70.7 1.0
C13 A:EFZ999 1.3 72.8 1.0
F3 A:EFZ999 2.1 75.1 1.0
F1 A:EFZ999 2.1 62.8 1.0
C7 A:EFZ999 2.4 71.3 1.0
O2 A:EFZ999 2.7 73.2 1.0
C8 A:EFZ999 2.9 76.0 1.0
O A:TYR188 3.2 57.8 1.0
CD2 A:TYR181 3.2 78.1 1.0
CG1 A:VAL179 3.2 54.4 1.0
C14 A:EFZ999 3.6 70.6 1.0
C9 A:EFZ999 3.7 81.3 1.0
C6 A:EFZ999 3.8 69.0 1.0
C A:TYR188 3.8 56.9 1.0
N A:TYR181 4.0 75.5 1.0
CE2 A:TYR181 4.0 76.0 1.0
N A:GLY190 4.0 34.0 1.0
CB A:TYR188 4.0 63.2 1.0
CG A:TYR181 4.1 80.3 1.0
CB A:VAL179 4.1 67.1 1.0
CB A:TYR181 4.1 70.9 1.0
N A:EFZ999 4.2 71.1 1.0
O A:VAL179 4.3 62.8 1.0
C A:VAL179 4.3 71.3 1.0
O1 A:EFZ999 4.3 73.7 1.0
N A:ILE180 4.4 70.2 1.0
N A:VAL189 4.4 49.3 1.0
C1 A:EFZ999 4.5 71.3 1.0
CA A:ILE180 4.5 69.8 1.0
C A:ILE180 4.6 75.0 1.0
CA A:VAL189 4.6 42.7 1.0
CA A:TYR188 4.6 56.5 1.0
C A:VAL189 4.6 40.0 1.0
C5 A:EFZ999 4.7 63.4 1.0
CA A:TYR181 4.7 73.1 1.0
CA A:GLY190 4.7 42.0 1.0
CA A:VAL179 4.9 73.1 1.0

Fluorine binding site 3 out of 3 in 1fko

Go back to Fluorine Binding Sites List in 1fko
Fluorine binding site 3 out of 3 in the Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Nnrti Resistant K103N Mutant Hiv-1 Reverse Transcriptase in Complex with Dmp-266(Efavirenz) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F999

b:75.1
occ:1.00
 F3 A:EFZ999 0.0 75.1 1.0
C13 A:EFZ999 1.3 72.8 1.0
F2 A:EFZ999 2.1 70.7 1.0
F1 A:EFZ999 2.1 62.8 1.0
C7 A:EFZ999 2.4 71.3 1.0
C6 A:EFZ999 2.9 69.0 1.0
O2 A:EFZ999 3.0 73.2 1.0
N A:GLY190 3.1 34.0 1.0
N A:EFZ999 3.1 71.1 1.0
CA A:GLY190 3.2 42.0 1.0
C1 A:EFZ999 3.2 71.3 1.0
C14 A:EFZ999 3.3 70.6 1.0
OD1 A:ASN103 3.3 62.9 1.0
C8 A:EFZ999 3.6 76.0 1.0
C5 A:EFZ999 3.8 63.4 1.0
CG1 A:VAL179 4.0 54.4 1.0
C A:VAL189 4.0 40.0 1.0
CG1 A:VAL106 4.1 57.0 1.0
CB A:VAL179 4.1 67.1 1.0
C A:GLY190 4.1 45.2 1.0
O1 A:EFZ999 4.2 73.7 1.0
C2 A:EFZ999 4.3 72.2 1.0
CG A:ASN103 4.4 61.0 1.0
CB A:VAL106 4.4 58.6 1.0
O A:GLY190 4.5 43.5 1.0
O A:TYR188 4.6 57.8 1.0
CA A:VAL189 4.7 42.7 1.0
C4 A:EFZ999 4.7 63.9 1.0
O A:VAL179 4.7 62.8 1.0
C9 A:EFZ999 4.7 81.3 1.0
O A:VAL189 4.8 44.4 1.0
C A:TYR188 4.9 56.9 1.0
N A:VAL189 4.9 49.3 1.0
C3 A:EFZ999 4.9 71.2 1.0
C A:VAL179 5.0 71.3 1.0

Reference:

J.Ren, J.Milton, K.L.Weaver, S.A.Short, D.I.Stuart, D.K.Stammers. Structural Basis For the Resilience of Efavirenz (Dmp-266) to Drug Resistance Mutations in Hiv-1 Reverse Transcriptase. Structure Fold.Des. V. 8 1089 2000.
ISSN: ISSN 0969-2126
PubMed: 11080630
DOI: 10.1016/S0969-2126(00)00513-X
Page generated: Wed Jul 31 11:19:46 2024

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