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Chlorine in PDB 3t1a: Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05:
2.7.7.49; 2.7.7.7; 3.1.26.13;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05, PDB code: 3t1a was solved by Y.Yan, J.Reid, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.14 / 2.40
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.330, 154.230, 155.680, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05 (pdb code 3t1a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05, PDB code: 3t1a:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 3t1a

Go back to Chlorine Binding Sites List in 3t1a
Chlorine binding site 1 out of 3 in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05


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 Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl561

b:42.7
occ:1.00
CL1 A:5MA561 0.0 42.7 1.0
C A:5MA561 1.7 37.8 1.0
C5 A:5MA561 2.6 36.5 1.0
C1 A:5MA561 2.7 35.8 1.0
O A:5MA561 2.8 37.3 1.0
O A:TYR188 3.4 41.4 1.0
CD2 A:TYR181 3.4 41.7 1.0
C A:TYR188 3.4 42.2 1.0
N A:GLY190 3.5 40.3 1.0
C A:VAL189 3.7 43.7 1.0
N A:VAL189 3.7 41.0 1.0
CE2 A:TYR181 3.9 43.3 1.0
CA A:VAL189 3.9 41.0 1.0
C2 A:5MA561 4.0 32.9 1.0
CB A:TYR188 4.0 37.7 1.0
C4 A:5MA561 4.0 31.6 1.0
C7 A:5MA561 4.0 37.3 1.0
CA A:GLY190 4.0 41.0 1.0
O A:VAL179 4.1 46.2 1.0
O A:VAL189 4.2 42.9 1.0
CA A:TYR188 4.3 37.8 1.0
CB A:VAL179 4.4 47.0 1.0
C6 A:5MA561 4.4 36.6 1.0
CG1 A:VAL179 4.4 45.8 1.0
C3 A:5MA561 4.5 30.7 1.0
CB A:VAL106 4.5 46.0 1.0
CG A:TYR181 4.5 40.4 1.0
C A:VAL179 4.6 46.3 1.0
N A:TYR181 4.7 34.1 1.0
CB A:TYR181 4.8 37.3 1.0
CG2 A:VAL106 4.9 45.1 1.0
CG1 A:VAL106 4.9 44.8 1.0

Chlorine binding site 2 out of 3 in 3t1a

Go back to Chlorine Binding Sites List in 3t1a
Chlorine binding site 2 out of 3 in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05


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 Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl561

b:41.9
occ:1.00
CL2 A:5MA561 0.0 41.9 1.0
C11 A:5MA561 1.7 39.6 1.0
C6 A:5MA561 2.6 36.6 1.0
C10 A:5MA561 2.7 41.3 1.0
CB A:PRO95 3.5 36.7 1.0
CD2 A:LEU100 3.8 36.8 1.0
CH2 A:TRP229 3.8 43.7 1.0
C7 A:5MA561 3.9 37.3 1.0
CG A:PRO95 3.9 40.3 1.0
C9 A:5MA561 3.9 43.4 1.0
CZ3 A:TRP229 4.1 43.4 1.0
CD1 A:TYR181 4.1 42.3 1.0
CZ2 A:TRP229 4.3 44.0 1.0
CG A:TYR181 4.3 40.4 1.0
C8 A:5MA561 4.4 42.1 1.0
CD1 A:LEU100 4.4 39.0 1.0
CD1 A:TYR188 4.4 40.1 1.0
CE1 A:TYR181 4.4 43.2 1.0
CG A:LEU100 4.6 38.6 1.0
CB A:TYR181 4.7 37.3 1.0
CE1 A:TYR188 4.7 39.5 1.0
CE3 A:TRP229 4.7 42.6 1.0
CD2 A:TYR181 4.8 41.7 1.0
CA A:PRO95 4.8 35.1 1.0
CD A:PRO95 4.8 36.0 1.0
CE2 A:TRP229 4.9 44.9 1.0
CZ A:TYR181 4.9 51.3 1.0
O A:PRO95 5.0 31.9 1.0
C A:PRO95 5.0 34.1 1.0

Chlorine binding site 3 out of 3 in 3t1a

Go back to Chlorine Binding Sites List in 3t1a
Chlorine binding site 3 out of 3 in the Crystal Structure of Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05


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 Hiv-1 Reverse Transcriptase (K103N Mutant) in Complex with Inhibitor M05 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl561

b:43.4
occ:1.00
CL3 A:5MA561 0.0 43.4 1.0
C8 A:5MA561 1.7 42.1 1.0
C7 A:5MA561 2.7 37.3 1.0
C9 A:5MA561 2.7 43.4 1.0
O A:5MA561 2.9 37.3 1.0
C24 A:5MA561 3.0 44.3 1.0
N26 A:5MA561 3.1 44.4 1.0
CD2 A:PHE227 3.6 47.7 1.0
CG2 A:VAL108 3.6 43.6 1.0
N13 A:5MA561 3.7 31.8 1.0
C5 A:5MA561 3.8 36.5 1.0
CG2 A:VAL106 3.8 45.1 1.0
CE2 A:PHE227 3.9 49.9 1.0
C6 A:5MA561 3.9 36.6 1.0
C10 A:5MA561 4.0 41.3 1.0
CG A:PHE227 4.0 47.1 1.0
CB A:TYR188 4.0 37.7 1.0
C4 A:5MA561 4.1 31.6 1.0
CG A:TYR188 4.1 38.3 1.0
CD2 A:TYR188 4.2 39.7 1.0
C11 A:5MA561 4.4 39.6 1.0
CB A:PHE227 4.5 47.2 1.0
CZ A:PHE227 4.5 47.8 1.0
CD1 A:PHE227 4.6 49.5 1.0
CD1 A:LEU234 4.7 47.2 1.0
CD1 A:TYR188 4.8 40.1 1.0
CE1 A:PHE227 4.9 49.5 1.0
N12 A:5MA561 4.9 36.0 1.0
CE2 A:TYR188 4.9 40.6 1.0
C A:5MA561 5.0 37.8 1.0
CA A:TYR188 5.0 37.8 1.0

Reference:

R.Gomez, S.J.Jolly, T.Williams, J.P.Vacca, M.Torrent, G.Mcgaughey, M.T.Lai, P.Felock, V.Munshi, D.Distefano, J.Flynn, M.Miller, Y.Yan, J.Reid, R.Sanchez, Y.Liang, B.Paton, B.L.Wan, N.Anthony. Design and Synthesis of Conformationally Constrained Inhibitors of Non-Nucleoside Reverse Transcriptase. J.Med.Chem. V. 54 7920 2011.
ISSN: ISSN 0022-2623
PubMed: 21985673
DOI: 10.1021/JM2010173
Page generated: Sat Dec 12 10:11:17 2020

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