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Chlorine in PDB 4mc6: Hiv Protease in Complex with SA499

Enzymatic activity of Hiv Protease in Complex with SA499

All present enzymatic activity of Hiv Protease in Complex with SA499:
3.4.23.16;

Protein crystallography data

The structure of Hiv Protease in Complex with SA499, PDB code: 4mc6 was solved by A.K.Ganguly, S.S.Alluri, C.Wang, A.Antropow, A.White, D.Caroccia, D.Biswas, E.Kang, L.Zhang, S.S.Carroll, C.Burlein, V.Munshi, P.Orth, C.Strickland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.28 / 1.31
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.980, 85.860, 46.280, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 19.8

Other elements in 4mc6:

The structure of Hiv Protease in Complex with SA499 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv Protease in Complex with SA499 (pdb code 4mc6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Hiv Protease in Complex with SA499, PDB code: 4mc6:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4mc6

Go back to Chlorine Binding Sites List in 4mc6
Chlorine binding site 1 out of 3 in the Hiv Protease in Complex with SA499


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv Protease in Complex with SA499 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl103

b:14.1
occ:1.00
O A:HOH252 2.9 28.1 1.0
N A:THR74 3.2 10.2 1.0
ND2 A:ASN88 3.3 11.2 1.0
O A:HOH278 3.3 37.8 1.0
CA A:GLY73 3.8 11.3 1.0
CB A:ASN88 3.8 9.4 1.0
OG1 A:THR74 3.8 14.1 1.0
CB A:THR74 3.8 12.6 1.0
C A:GLY73 4.0 11.1 1.0
CG A:ASN88 4.0 10.7 1.0
CA A:THR74 4.1 9.9 1.0
O A:HOH231 4.3 34.1 1.0
O A:HOH222 4.4 16.7 1.0
O A:ASN88 4.7 10.2 1.0
O A:THR74 4.8 10.6 1.0
CA A:ASN88 4.9 9.2 1.0
C A:THR74 5.0 11.4 1.0
O A:HOH229 5.0 25.4 1.0

Chlorine binding site 2 out of 3 in 4mc6

Go back to Chlorine Binding Sites List in 4mc6
Chlorine binding site 2 out of 3 in the Hiv Protease in Complex with SA499


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv Protease in Complex with SA499 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl101

b:16.7
occ:1.00
O B:HOH254 3.2 26.8 1.0
O A:HOH225 3.3 13.2 1.0
NE1 B:TRP6 3.3 11.2 1.0
CZ2 B:TRP6 3.8 10.4 1.0
CE2 B:TRP6 3.9 11.8 1.0
CG2 B:THR4 4.4 17.2 1.0
CD1 B:TRP6 4.5 12.3 1.0
O B:HOH269 4.9 28.1 1.0
CB B:THR4 5.0 13.9 1.0

Chlorine binding site 3 out of 3 in 4mc6

Go back to Chlorine Binding Sites List in 4mc6
Chlorine binding site 3 out of 3 in the Hiv Protease in Complex with SA499


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv Protease in Complex with SA499 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl102

b:18.1
occ:1.00
O B:HOH226 2.8 17.3 1.0
N B:THR74 3.1 10.5 1.0
ND2 B:ASN88 3.2 10.2 1.0
O B:HOH313 3.2 29.7 1.0
OG1 B:THR74 3.8 13.0 1.0
CA B:GLY73 3.8 10.6 1.0
CB B:THR74 3.8 11.6 1.0
CB B:ASN88 3.8 10.3 1.0
C B:GLY73 4.0 11.3 1.0
CG B:ASN88 4.0 11.3 1.0
CA B:THR74 4.0 9.6 1.0
O B:HOH219 4.2 16.0 1.0
O B:HOH289 4.3 31.5 1.0
NE2 B:GLN92 4.4 12.9 1.0
O B:ASN88 4.4 12.8 1.0
O B:HOH203 4.6 33.8 1.0
CD2 B:LEU89 4.6 13.9 1.0
O B:THR74 4.7 10.5 1.0
C B:ASN88 4.7 11.2 1.0
CA B:ASN88 4.8 10.1 1.0
O B:HOH215 4.9 34.3 1.0
C B:THR74 4.9 11.1 1.0

Reference:

A.K.Ganguly, S.S.Alluri, C.H.Wang, A.Antropow, A.White, D.Caroccia, D.Biswas, E.Kang, L.K.Zhang, S.S.Carroll, C.Burlein, J.Fay, P.Orth, C.Strickland. Structural Optimization of Cyclic Sulfonamide Based Novel Hiv-1 Protease Inhibitors to Pico Molar Affinities Guided By X-Ray Crystallographic Analysis Tetrahedron 2014.
ISSN: ISSN 0040-4020
DOI: 10.1016/J.TET.2014.03.038
Page generated: Fri Jul 11 19:00:50 2025

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