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Chlorine in PDB 4flg: Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate

Enzymatic activity of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate

All present enzymatic activity of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate:
3.4.23.16;

Protein crystallography data

The structure of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate, PDB code: 4flg was solved by X.Yu, C.H.Shen, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.31
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.080, 86.300, 46.350, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 18

Other elements in 4flg:

The structure of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate (pdb code 4flg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate, PDB code: 4flg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4flg

Go back to Chlorine Binding Sites List in 4flg
Chlorine binding site 1 out of 4 in the Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl103

b:41.7
occ:0.50
 NE B:ARG41 2.9 49.3 1.0
N B:TRP42 3.0 15.0 1.0
CZ B:ARG41 3.1 52.9 1.0
CD B:ARG41 3.2 40.9 1.0
O B:TRP42 3.3 15.3 1.0
CA B:ARG41 3.5 19.4 1.0
NH1 B:ARG41 3.5 58.9 1.0
CB B:ARG41 3.6 26.3 1.0
NH2 B:ARG41 3.7 57.2 1.0
C B:ARG41 3.8 15.9 1.0
CD1 B:TRP42 3.8 19.2 1.0
CG B:ARG41 4.0 31.8 1.0
CA B:TRP42 4.1 12.9 1.0
NE1 B:TRP42 4.1 20.5 1.0
C B:TRP42 4.1 13.1 1.0
O B:HOH751 4.1 29.3 0.5
CG B:TRP42 4.2 14.3 1.0
CE2 B:TRP42 4.5 17.5 1.0
CD2 B:TRP42 4.6 14.8 1.0
O B:GLY40 4.7 19.4 1.0
CB B:TRP42 4.7 13.1 1.0
N B:ARG41 4.7 18.4 1.0
O B:ARG41 5.0 16.9 1.0

Chlorine binding site 2 out of 4 in 4flg

Go back to Chlorine Binding Sites List in 4flg
Chlorine binding site 2 out of 4 in the Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl104

b:58.3
occ:1.00
 N B:GLY17 3.3 16.4 1.0
N B:GLY16 3.7 14.0 1.0
CG B:LYS14 3.7 21.6 1.0
O B:HOH708 3.8 19.6 1.0
CA B:GLY17 4.0 17.8 1.0
C B:ILE15 4.0 13.3 1.0
N B:ILE15 4.1 12.0 1.0
O B:LYS14 4.1 13.3 1.0
CA B:ILE15 4.1 12.9 1.0
C B:LYS14 4.1 13.0 1.0
CD B:LYS14 4.1 28.4 1.0
C B:GLY16 4.3 16.1 1.0
CA B:GLY16 4.3 15.2 1.0
CB B:LYS14 4.5 16.1 1.0
CE B:LYS14 4.5 32.8 1.0
O B:ILE63 4.7 19.5 1.0
O B:ILE15 4.8 12.6 1.0
CA B:LYS14 4.9 12.8 1.0
C B:GLY17 4.9 17.5 1.0

Chlorine binding site 3 out of 4 in 4flg

Go back to Chlorine Binding Sites List in 4flg
Chlorine binding site 3 out of 4 in the Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl105

b:26.9
occ:1.00
 O B:ALA95 2.7 13.1 1.0
O B:HOH706 2.8 14.1 1.0
N A:LEU5 2.8 10.3 1.0
CA A:THR4 3.5 12.3 1.0
CB A:THR4 3.6 13.4 1.0
CB A:LEU5 3.6 9.7 1.0
C A:THR4 3.6 11.6 1.0
CA A:LEU5 3.7 9.4 1.0
CA B:THR91 3.9 8.8 1.0
C B:ALA95 3.9 11.5 1.0
CG2 B:THR91 3.9 8.9 1.0
CG A:LEU5 4.0 9.8 1.0
NE1 A:TRP6 4.0 13.0 1.0
CB B:THR91 4.3 8.7 1.0
CG2 A:THR4 4.3 18.2 1.0
C A:LEU5 4.3 8.8 1.0
CD1 A:TRP6 4.3 12.7 1.0
CG2 B:THR96 4.4 17.1 1.0
N A:TRP6 4.4 9.4 1.0
CD1 A:LEU5 4.4 11.4 1.0
N B:ALA95 4.5 11.8 1.0
CE2 A:TRP6 4.5 11.5 1.0
N B:THR91 4.6 8.3 1.0
O B:THR91 4.7 10.4 1.0
O A:HOH226 4.7 30.0 1.0
O B:HOH747 4.7 39.5 1.0
O B:LEU90 4.7 9.3 1.0
OG1 A:THR4 4.7 15.7 1.0
O A:THR4 4.8 13.0 1.0
CA B:ALA95 4.8 11.1 1.0
N B:THR96 4.8 10.9 1.0
C B:GLY94 4.8 13.0 1.0
C B:THR91 4.8 9.1 1.0
CA B:THR96 4.9 11.7 1.0
N A:THR4 4.9 13.6 1.0
CG A:TRP6 5.0 10.8 1.0
C B:LEU90 5.0 8.3 1.0

Chlorine binding site 4 out of 4 in 4flg

Go back to Chlorine Binding Sites List in 4flg
Chlorine binding site 4 out of 4 in the Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hiv-1 Protease Mutant I47V Complexed with Reaction Intermediate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl101

b:31.3
occ:0.50
 N A:THR4 2.9 13.6 1.0
OG1 A:THR4 3.2 15.7 1.0
CA A:ILE3 3.4 13.8 1.0
C A:ILE3 3.7 13.3 1.0
O A:GLN2 3.7 26.2 1.0
CA A:THR4 3.9 12.3 1.0
CB A:THR4 4.0 13.4 1.0
CG2 A:ILE3 4.0 20.7 1.0
O A:THR4 4.1 13.0 1.0
CB A:ILE3 4.2 16.0 1.0
O A:HOH209 4.2 16.9 1.0
CG2 A:THR4 4.3 18.2 1.0
N A:ILE3 4.4 15.2 1.0
C A:GLN2 4.4 19.1 1.0
C A:THR4 4.4 11.6 1.0
O A:HOH239 4.5 24.4 1.0
CG1 A:ILE3 4.7 18.5 1.0
O A:HOH208 4.9 18.4 1.0
O A:ILE3 4.9 14.3 1.0

Reference:

C.H.Shen, Y.Tie, X.Yu, Y.F.Wang, A.Y.Kovalevsky, R.W.Harrison, I.T.Weber. Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of Hiv-1 Protease. Biochemistry V. 51 7726 2012.
ISSN: ISSN 0006-2960
PubMed: 22963370
DOI: 10.1021/BI3008092
Page generated: Fri Jul 11 15:15:36 2025

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