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Chlorine in PDB 1s6p: Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943

Enzymatic activity of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943

All present enzymatic activity of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943:
2.7.7.49;

Protein crystallography data

The structure of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943, PDB code: 1s6p was solved by K.Das, E.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 226.700, 67.400, 104.300, 90.00, 107.00, 90.00
R / Rfree (%) 24.5 / 31.2

Other elements in 1s6p:

The structure of Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 (pdb code 1s6p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943, PDB code: 1s6p:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 1s6p

Go back to Chlorine Binding Sites List in 1s6p
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943


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 Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:81.7
occ:1.00
CL2 A:IET701 0.0 81.7 1.0
C2 A:IET701 1.5 78.5 1.0
C3 A:IET701 2.5 80.4 1.0
C1 A:IET701 2.6 73.6 1.0
CD2 A:LEU100 3.2 69.2 1.0
C7 A:IET701 3.2 80.5 1.0
N1 A:IET701 3.4 78.0 1.0
C8 A:IET701 3.6 74.4 1.0
C4 A:IET701 3.8 78.3 1.0
C6 A:IET701 3.9 70.7 1.0
CG A:PRO95 4.1 62.4 1.0
CG B:GLU138 4.1 53.7 1.0
CG A:TYR181 4.2 55.0 1.0
CB A:PRO95 4.3 63.1 1.0
CD2 A:TYR181 4.3 57.6 1.0
C5 A:IET701 4.4 73.3 1.0
CD1 A:TYR181 4.5 57.5 1.0
C9 A:IET701 4.6 82.1 1.0
CG A:LEU100 4.6 71.5 1.0
CB A:TYR181 4.6 55.1 1.0
CE2 A:TYR181 4.7 54.2 1.0
N3 A:IET701 4.7 75.1 1.0
CE1 A:TYR181 4.8 61.1 1.0
CD1 A:LEU100 4.9 70.9 1.0
CZ A:TYR181 4.9 54.7 1.0
CB B:GLU138 4.9 51.1 1.0
CH2 A:TRP229 5.0 89.0 1.0
CA B:GLU138 5.0 49.8 1.0

Chlorine binding site 2 out of 2 in 1s6p

Go back to Chlorine Binding Sites List in 1s6p
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943


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 Human Immunodeficiency Virus Type 1 Reverse Transcriptase (Rt) in Complex with Janssen-R100943 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:63.2
occ:1.00
CL6 A:IET701 0.0 63.2 1.0
C6 A:IET701 1.5 70.7 1.0
C5 A:IET701 2.5 73.3 1.0
C1 A:IET701 2.6 73.6 1.0
C7 A:IET701 2.9 80.5 1.0
CB A:TYR188 3.4 60.4 1.0
O A:TYR188 3.7 68.7 1.0
C4 A:IET701 3.8 78.3 1.0
N A:GLY190 3.8 73.8 1.0
C A:TYR188 3.9 64.6 1.0
C12 A:IET701 3.9 76.8 1.0
C2 A:IET701 3.9 78.5 1.0
C8 A:IET701 3.9 74.4 1.0
C13 A:IET701 3.9 77.5 1.0
CB A:TYR181 4.1 55.1 1.0
N A:VAL189 4.2 69.3 1.0
C3 A:IET701 4.3 80.4 1.0
C A:VAL189 4.4 74.7 1.0
CA A:GLY190 4.4 73.4 1.0
CA A:TYR188 4.4 60.6 1.0
CG A:TYR188 4.4 61.8 1.0
CG1 A:VAL106 4.4 84.2 1.0
N1 A:IET701 4.5 78.0 1.0
CA A:VAL189 4.5 71.5 1.0
CD2 A:TYR188 4.7 60.5 1.0
N3 A:IET701 4.7 75.1 1.0
O A:VAL179 4.8 79.1 1.0
N A:TYR181 4.8 68.5 1.0
CD2 A:TYR181 4.9 57.6 1.0
CG A:TYR181 5.0 55.0 1.0

Reference:

K.Das, A.D.Clark Jr., P.Lewi, J.Heeres, M.Dejonge, L.Koymans, H.Vinkers, F.Daeyaert, D.W.Ludovici, M.J.Kukla, B.Decorte, R.W.Kavash, C.Y.Ho, H.Ye, M.Lichtenstein, K.Andries, R.Pauwles, M.-P.Debethune, P.L.Boyer, P.Clark, S.H.Hughes, P.A.Janssen, E.Arnold. Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-Nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective Against Wild-Type and Drug-Resistant Hiv-1 Variants J.Med.Chem. V. 47 2550 2004.
ISSN: ISSN 0022-2623
PubMed: 15115397
DOI: 10.1021/JM030558S
Page generated: Sat Jul 20 02:04:43 2024

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