Chlorine in PDB 8u6a: Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor:
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 in Complex with (JLJ729), A Non-Nucleoside Inhibitor, PDB code: 8u6a was solved by K.Hollander, Z.Carter, W.L.Jorgensen, K.S.Anderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 106.75 / 2.37
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 162.902, 73.806, 108.449, 90, 100.16, 90
R / Rfree (%) 24.5 / 27.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor (pdb code 8u6a). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor, PDB code: 8u6a:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 8u6a

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Chlorine binding site 1 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor


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 in Complex with (JLJ729), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:121.2
occ:0.71
 CL1 A:VQK601 0.0 121.2 0.7
CL1 A:VQK601 0.1 118.8 0.3
C13 A:VQK601 1.7 116.2 0.7
C13 A:VQK601 1.8 108.7 0.3
C12 A:VQK601 2.7 106.3 0.7
C14 A:VQK601 2.7 106.6 0.7
C12 A:VQK601 2.8 106.4 0.3
C14 A:VQK601 2.8 107.0 0.3
CG1 A:VAL179 3.5 104.8 1.0
CE A:LYS103 3.5 100.2 1.0
CG A:LYS103 3.6 102.2 1.0
OH A:TYR181 3.6 103.9 1.0
CB A:VAL179 3.8 100.3 1.0
CZ A:TYR181 3.9 101.7 1.0
CE2 A:TYR181 4.0 100.1 1.0
C11 A:VQK601 4.0 105.3 0.7
C15 A:VQK601 4.0 104.6 0.7
C11 A:VQK601 4.1 105.4 0.3
CD A:LYS103 4.1 102.2 1.0
C15 A:VQK601 4.1 104.8 0.3
O A:LYS101 4.2 96.7 1.0
CG2 A:VAL179 4.3 95.2 1.0
C16 A:VQK601 4.5 105.6 0.7
C16 A:VQK601 4.6 105.7 0.3
NZ A:LYS103 4.8 92.0 1.0
CE1 A:TYR181 4.9 102.9 1.0
N A:LYS101 4.9 86.9 1.0
CD2 A:TYR181 4.9 102.4 1.0
CB A:LYS101 4.9 90.5 1.0
CB A:LYS103 4.9 102.9 1.0
C A:LYS101 5.0 95.1 1.0

Chlorine binding site 2 out of 4 in 8u6a

Go back to Chlorine Binding Sites List in 8u6a
Chlorine binding site 2 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor


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 in Complex with (JLJ729), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:118.8
occ:0.29
 CL1 A:VQK601 0.0 118.8 0.3
CL1 A:VQK601 0.1 121.2 0.7
C13 A:VQK601 1.7 116.2 0.7
C13 A:VQK601 1.7 108.7 0.3
C14 A:VQK601 2.6 106.6 0.7
C12 A:VQK601 2.6 106.3 0.7
C12 A:VQK601 2.7 106.4 0.3
C14 A:VQK601 2.7 107.0 0.3
CG1 A:VAL179 3.5 104.8 1.0
CG A:LYS103 3.6 102.2 1.0
CE A:LYS103 3.6 100.2 1.0
OH A:TYR181 3.6 103.9 1.0
CB A:VAL179 3.8 100.3 1.0
C11 A:VQK601 3.9 105.3 0.7
C15 A:VQK601 3.9 104.6 0.7
CZ A:TYR181 3.9 101.7 1.0
CE2 A:TYR181 3.9 100.1 1.0
C11 A:VQK601 4.0 105.4 0.3
C15 A:VQK601 4.0 104.8 0.3
CD A:LYS103 4.1 102.2 1.0
O A:LYS101 4.2 96.7 1.0
CG2 A:VAL179 4.3 95.2 1.0
C16 A:VQK601 4.4 105.6 0.7
C16 A:VQK601 4.5 105.7 0.3
CD2 A:TYR181 4.8 102.4 1.0
CE1 A:TYR181 4.8 102.9 1.0
NZ A:LYS103 4.9 92.0 1.0
N A:LYS101 4.9 86.9 1.0
CB A:LYS103 4.9 102.9 1.0
C A:LYS101 5.0 95.1 1.0

Chlorine binding site 3 out of 4 in 8u6a

Go back to Chlorine Binding Sites List in 8u6a
Chlorine binding site 3 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor


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 in Complex with (JLJ729), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:104.3
occ:0.71
 CL2 A:VQK601 0.0 104.3 0.7
CL2 A:VQK601 0.2 104.8 0.3
C19 A:VQK601 1.7 113.5 0.3
C19 A:VQK601 1.7 109.1 0.7
C20 A:VQK601 2.6 111.7 0.3
C18 A:VQK601 2.7 107.2 0.3
C18 A:VQK601 2.7 114.3 0.7
C20 A:VQK601 2.7 106.8 0.7
CD2 A:LEU100 3.7 95.1 1.0
CD2 A:TYR188 3.8 106.3 1.0
CD1 A:LEU100 3.9 95.9 1.0
C21 A:VQK601 3.9 107.2 0.3
C17 A:VQK601 3.9 121.8 0.3
C17 A:VQK601 4.0 114.4 0.7
C21 A:VQK601 4.0 107.0 0.7
CB A:PRO95 4.0 83.3 1.0
CE2 A:TYR188 4.0 104.8 1.0
CD2 A:TYR181 4.1 102.4 1.0
CG A:PRO95 4.2 85.8 1.0
CG A:LEU100 4.4 95.9 1.0
C23 A:VQK601 4.4 108.4 0.3
C23 A:VQK601 4.5 108.3 0.7
CH2 A:TRP229 4.7 102.6 1.0
CZ2 A:TRP229 4.7 105.7 1.0
CG A:TYR188 4.7 109.0 1.0
CE2 A:TYR181 4.8 100.1 1.0
CB A:TYR181 4.9 94.8 1.0
CG A:TYR181 4.9 98.0 1.0

Chlorine binding site 4 out of 4 in 8u6a

Go back to Chlorine Binding Sites List in 8u6a
Chlorine binding site 4 out of 4 in the Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hiv-1 Reverse Transcriptase in Complex with (JLJ729), A Non-Nucleoside Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:104.8
occ:0.29
 CL2 A:VQK601 0.0 104.8 0.3
CL2 A:VQK601 0.2 104.3 0.7
C19 A:VQK601 1.7 113.5 0.3
C19 A:VQK601 1.8 109.1 0.7
C18 A:VQK601 2.7 107.2 0.3
C20 A:VQK601 2.7 111.7 0.3
C18 A:VQK601 2.7 114.3 0.7
C20 A:VQK601 2.8 106.8 0.7
CD2 A:LEU100 3.6 95.1 1.0
CD1 A:LEU100 3.7 95.9 1.0
CB A:PRO95 3.9 83.3 1.0
C17 A:VQK601 4.0 121.8 0.3
C21 A:VQK601 4.0 107.2 0.3
C17 A:VQK601 4.0 114.4 0.7
CD2 A:TYR188 4.0 106.3 1.0
C21 A:VQK601 4.1 107.0 0.7
CD2 A:TYR181 4.1 102.4 1.0
CG A:LEU100 4.2 95.9 1.0
CG A:PRO95 4.2 85.8 1.0
CE2 A:TYR188 4.2 104.8 1.0
C23 A:VQK601 4.5 108.4 0.3
C23 A:VQK601 4.6 108.3 0.7
CH2 A:TRP229 4.7 102.6 1.0
CE2 A:TYR181 4.7 100.1 1.0
CZ2 A:TRP229 4.8 105.7 1.0
CG A:TYR188 4.9 109.0 1.0
CG A:TYR181 4.9 98.0 1.0
CB A:TYR181 4.9 94.8 1.0

Reference:

G.R.Prucha, S.Henry, K.Hollander, Z.J.Carter, K.A.Spasov, W.L.Jorgensen, K.S.Anderson. Covalent and Noncovalent Strategies For Targeting LYS102 in Hiv-1 Reverse Transcriptase. Eur.J.Med.Chem. V. 262 15894 2023.
ISSN: ISSN 0223-5234
PubMed: 37883896
DOI: 10.1016/J.EJMECH.2023.115894
Page generated: Tue Jul 30 13:02:31 2024

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