Atomistry » Chlorine » PDB 3dna-3dzc » 3drs
Atomistry »
  Chlorine »
    PDB 3dna-3dzc »
      3drs »

Chlorine in PDB 3drs: Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D

Enzymatic activity of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D

All present enzymatic activity of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D:
2.7.7.49; 2.7.7.7; 3.1.26.4;

Protein crystallography data

The structure of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D, PDB code: 3drs was solved by Y.Yan, S.Prasad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.50 / 3.15
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.550, 154.630, 154.120, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 25

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D (pdb code 3drs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D, PDB code: 3drs:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3drs

Go back to Chlorine Binding Sites List in 3drs
Chlorine binding site 1 out of 2 in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:70.8
occ:1.00
CL28 A:R8D601 0.0 70.8 1.0
C13 A:R8D601 1.8 69.3 1.0
O7 A:R8D601 2.5 67.8 1.0
C8 A:R8D601 2.7 68.5 1.0
C12 A:R8D601 2.8 69.7 1.0
C4 A:R8D601 3.4 66.2 1.0
CD2 A:TYR181 3.4 64.1 1.0
CG1 A:VAL179 3.6 63.2 1.0
CE2 A:TYR181 3.7 65.5 1.0
CG2 A:VAL106 3.7 66.7 1.0
N A:GLY190 3.8 53.6 1.0
C5 A:R8D601 3.9 65.1 1.0
O A:TYR188 4.0 53.1 1.0
C9 A:R8D601 4.0 69.1 1.0
CB A:TYR188 4.0 52.4 1.0
CA A:GLY190 4.0 53.8 1.0
CG A:TYR181 4.1 63.0 1.0
C11 A:R8D601 4.1 70.0 1.0
C A:TYR188 4.1 54.8 1.0
C A:VAL189 4.3 57.7 1.0
CZ A:TYR181 4.4 73.1 1.0
CB A:VAL106 4.4 68.6 1.0
N A:VAL189 4.4 54.3 1.0
C3 A:R8D601 4.5 66.3 1.0
C10 A:R8D601 4.5 70.4 1.0
O A:VAL179 4.6 64.1 1.0
CA A:VAL189 4.6 54.3 1.0
CA A:TYR188 4.7 52.2 1.0
CB A:TYR181 4.7 60.1 1.0
CD1 A:TYR181 4.8 64.4 1.0
CB A:VAL179 4.8 63.9 1.0
OD1 A:ASN103 4.9 85.9 1.0
CG2 A:VAL179 4.9 63.1 1.0
O A:VAL189 4.9 56.5 1.0
CE1 A:TYR181 4.9 64.9 1.0

Chlorine binding site 2 out of 2 in 3drs

Go back to Chlorine Binding Sites List in 3drs
Chlorine binding site 2 out of 2 in the Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv Reverse Transcriptase K103N Mutant in Complex with Inhibitor R8D within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:64.9
occ:1.00
CL27 A:R8D601 0.0 64.9 1.0
C6 A:R8D601 1.6 64.8 1.0
C5 A:R8D601 2.5 65.1 1.0
C1 A:R8D601 2.6 65.7 1.0
C4 A:R8D601 3.7 66.2 1.0
C2 A:R8D601 3.8 65.8 1.0
CD2 A:TYR181 3.9 64.1 1.0
CG A:PRO95 4.1 43.4 1.0
CD1 A:LEU100 4.1 47.4 1.0
C3 A:R8D601 4.2 66.3 1.0
CE3 A:TRP229 4.3 61.7 1.0
CZ3 A:TRP229 4.3 62.0 1.0
CD1 A:TYR188 4.3 55.1 1.0
CD2 A:TRP229 4.3 61.5 1.0
CH2 A:TRP229 4.4 62.4 1.0
CE2 A:TRP229 4.4 63.6 1.0
CZ2 A:TRP229 4.5 63.1 1.0
CD2 A:LEU100 4.5 43.5 1.0
CE1 A:TYR188 4.5 53.0 1.0
CE2 A:TYR181 4.6 65.5 1.0
CG A:TYR188 4.6 53.4 1.0
CB A:PRO95 4.7 39.7 1.0
O7 A:R8D601 4.7 67.8 1.0
CG A:TYR181 4.7 63.0 1.0
CB A:TYR181 4.8 60.1 1.0
CG A:LEU100 4.9 46.5 1.0
C25 A:R8D601 4.9 65.8 1.0
CG A:TRP229 5.0 61.6 1.0

Reference:

T.J.Tucker, J.T.Sisko, R.M.Tynebor, T.M.Williams, P.J.Felock, J.A.Flynn, M.T.Lai, Y.Liang, G.Mcgaughey, M.Liu, M.Miller, G.Moyer, V.Munshi, R.Perlow-Poehnelt, S.Prasad, J.C.Reid, R.Sanchez, M.Torrent, J.P.Vacca, B.L.Wan, Y.Yan. Discovery of 3-{5-[(6-Amino-1H-Pyrazolo[3,4-B]Pyridine-3-Yl) Methoxy]-2-Chlorophenoxy}-5-Chlorobenzonitrile (Mk-4965): A Potent, Orally Bioavailable Hiv-1 Non-Nucleoside Reverse Transcriptase Inhibitor with Improved Potency Against Key Mutant Viruses. J.Med.Chem. V. 51 6503 2008.
ISSN: ISSN 0022-2623
PubMed: 18826204
DOI: 10.1021/JM800856C
Page generated: Fri Jul 11 04:37:56 2025

Last articles

Cl in 3GR6
Cl in 3GUN
Cl in 3GUO
Cl in 3GUM
Cl in 3GUL
Cl in 3GUK
Cl in 3GUG
Cl in 3GTS
Cl in 3GUD
Cl in 3GSS
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy