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Chlorine in PDB 2rki: Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti

Enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti

All present enzymatic activity of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti, PDB code: 2rki was solved by E.B.Lansdon, T.A.Kirschberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.88 / 2.30
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 118.391, 154.167, 154.488, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 2rki:

The structure of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti (pdb code 2rki). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti, PDB code: 2rki:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 2rki

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Chlorine binding site 1 out of 6 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti


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 (Rt) in Complex with A Triazole Derived Nnrti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl568

b:58.5
occ:1.00
 CL22 A:TT1568 0.0 58.5 1.0
C21 A:TT1568 1.7 57.6 1.0
C23 A:TT1568 2.7 58.9 1.0
C20 A:TT1568 2.8 57.1 1.0
C8 A:TT1568 3.2 57.4 1.0
CG A:LYS103 3.3 45.4 1.0
N19 A:TT1568 3.4 44.5 1.0
O A:PRO236 3.7 51.8 1.0
O A:LYS103 3.7 50.1 1.0
CG2 A:VAL106 3.8 49.4 1.0
C24 A:TT1568 4.1 58.6 1.0
C10 A:TT1568 4.1 45.6 1.0
CD A:LYS103 4.1 46.3 1.0
C26 A:TT1568 4.1 56.6 1.0
N18 A:TT1568 4.1 41.3 1.0
N A:LYS103 4.3 48.5 1.0
CA A:PRO236 4.4 52.0 1.0
C A:PRO236 4.4 51.3 1.0
C A:LYS103 4.4 50.7 1.0
S9 A:TT1568 4.5 48.4 1.0
CB A:LYS103 4.5 49.2 1.0
CE2 A:TYR318 4.6 38.2 1.0
C25 A:TT1568 4.6 59.2 1.0
CA A:LYS103 4.6 49.4 1.0
O A:HIS235 4.7 53.4 1.0
CB A:VAL106 4.8 50.5 1.0
O A:LYS101 4.8 48.6 1.0
CD2 A:TYR318 4.9 35.9 1.0
CZ A:TYR318 4.9 39.6 1.0
C12 A:TT1568 5.0 43.8 1.0

Chlorine binding site 2 out of 6 in 2rki

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Chlorine binding site 2 out of 6 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti


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 (Rt) in Complex with A Triazole Derived Nnrti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl566

b:83.6
occ:1.00
 O A:HOH613 3.3 44.4 1.0
NZ A:LYS259 3.3 54.1 1.0
OD1 A:ASN255 4.0 41.0 1.0
CE A:LYS259 4.0 50.7 1.0
CD A:LYS259 4.4 49.1 1.0
ND2 A:ASN255 4.6 42.3 1.0
CG A:ASN255 4.7 42.9 1.0

Chlorine binding site 3 out of 6 in 2rki

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Chlorine binding site 3 out of 6 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti


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 (Rt) in Complex with A Triazole Derived Nnrti within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl441

b:73.8
occ:1.00
 NE1 B:TRP239 3.6 75.5 1.0
N B:HIS235 3.9 61.8 1.0
CD1 B:TRP239 4.3 75.5 1.0
CB B:HIS235 4.5 61.4 1.0
O B:HIS235 4.6 66.7 1.0
CA B:HIS235 4.6 64.4 1.0
CA B:LEU234 4.7 62.5 1.0
CE2 B:TRP239 4.7 73.4 1.0
CD2 B:HIS235 4.7 60.7 1.0
C B:LEU234 4.8 61.5 1.0
C B:HIS235 4.8 66.6 1.0

Chlorine binding site 4 out of 6 in 2rki

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Chlorine binding site 4 out of 6 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti


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 (Rt) in Complex with A Triazole Derived Nnrti within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl442

b:96.2
occ:1.00
 NH1 B:ARG199 3.8 56.6 1.0
NH2 B:ARG199 3.8 54.9 1.0
CZ B:ARG199 4.3 54.6 1.0

Chlorine binding site 5 out of 6 in 2rki

Go back to Chlorine Binding Sites List in 2rki
Chlorine binding site 5 out of 6 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl443

b:86.1
occ:1.00
 O B:HOH551 2.8 65.9 1.0
NZ B:LYS126 3.4 60.0 1.0
CE A:LYS11 4.2 71.0 1.0
OH B:TYR56 4.3 48.8 1.0
CD B:LYS126 4.3 53.3 1.0
NZ A:LYS11 4.4 73.5 1.0
O A:HOH705 4.4 57.8 1.0
O B:GLU53 4.4 46.9 1.0
CE B:LYS126 4.4 56.6 1.0
CD B:PRO55 4.5 45.5 1.0
CE2 B:TYR56 4.6 47.5 1.0
NE2 A:GLN85 4.7 49.3 1.0
CG B:PRO55 4.8 44.0 1.0
CZ B:TYR56 4.8 46.8 1.0
O B:HOH492 5.0 64.3 1.0

Chlorine binding site 6 out of 6 in 2rki

Go back to Chlorine Binding Sites List in 2rki
Chlorine binding site 6 out of 6 in the Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Hiv-1 Reverse Transcriptase (Rt) in Complex with A Triazole Derived Nnrti within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl444

b:80.2
occ:1.00
 O B:HOH487 3.2 44.4 1.0
N B:TYR319 3.4 54.4 1.0
CB B:TYR319 3.9 53.5 1.0
CD2 B:TYR318 4.0 60.2 1.0
CA B:TYR318 4.1 53.9 1.0
C B:TYR318 4.2 54.2 1.0
CA B:TYR319 4.3 53.7 1.0
CB B:TYR318 4.4 56.0 1.0
CG B:TYR318 4.6 58.7 1.0
CE2 B:TYR318 4.9 64.4 1.0

Reference:

T.A.Kirschberg, M.Balakrishnan, W.Huang, R.Hluhanich, N.Kutty, A.C.Liclican, D.J.Mccoll, N.H.Squires, E.B.Lansdon. Triazole Derivatives As Non-Nucleoside Inhibitors of Hiv-1 Reverse Transcriptase-Structure-Activity Relationships and Crystallographic Analysis. Bioorg.Med.Chem.Lett. V. 18 1131 2008.
ISSN: ISSN 0960-894X
PubMed: 18083512
DOI: 10.1016/J.BMCL.2007.11.127
Page generated: Sat Jul 20 11:21:19 2024

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