Chlorine in PDB 4kb9: Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A

Enzymatic activity of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A

All present enzymatic activity of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A, PDB code: 4kb9 was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.29
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.477, 86.300, 46.045, 90.00, 90.00, 90.00
R / Rfree (%) 13.9 / 18

Other elements in 4kb9:

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A (pdb code 4kb9). 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 Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A, PDB code: 4kb9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4kb9

Go back to Chlorine Binding Sites List in 4kb9
Chlorine binding site 1 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A


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 Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:19.2
occ:1.00
O B:HOH614 3.2 14.8 1.0
NE1 A:TRP6 3.3 13.6 1.0
CZ2 A:TRP6 3.9 12.7 1.0
CE2 A:TRP6 4.0 13.1 1.0
CG2 A:THR4 4.3 21.2 1.0
CD1 A:TRP6 4.5 13.0 1.0
CB A:THR4 4.9 13.7 1.0

Chlorine binding site 2 out of 2 in 4kb9

Go back to Chlorine Binding Sites List in 4kb9
Chlorine binding site 2 out of 2 in the Crystal Structure of Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A


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 Wild-Type Hiv-1 Protease with Novel Tricyclic P2- Ligands Grl-0739A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:16.8
occ:1.00
O B:HOH700 2.8 28.7 0.5
O B:HOH697 3.0 29.8 0.6
N B:THR74 3.2 11.0 1.0
ND2 B:ASN88 3.3 12.0 1.0
CH3 B:ACT503 3.5 34.5 0.5
CA B:GLY73 3.8 11.8 1.0
CB B:ASN88 3.8 10.6 1.0
OG1 B:THR74 3.8 15.4 1.0
CB B:THR74 3.9 13.2 1.0
C B:GLY73 4.0 10.6 1.0
CG B:ASN88 4.0 11.8 1.0
CA B:THR74 4.1 10.9 1.0
O B:HOH699 4.2 31.5 0.5
O B:HOH619 4.3 19.5 1.0
C B:ACT503 4.5 29.9 0.5
O B:ASN88 4.6 11.9 1.0
O B:THR74 4.8 11.2 1.0
CA B:ASN88 4.9 10.1 1.0
C B:THR74 5.0 11.0 1.0

Reference:

A.K.Ghosh, G.L.Parham, C.D.Martyr, P.R.Nyalapatla, H.L.Osswald, J.Agniswamy, Y.F.Wang, M.Amano, I.T.Weber, H.Mitsuya. Highly Potent Hiv-1 Protease Inhibitors with Novel Tricyclic P2 Ligands: Design, Synthesis, and Protein-Ligand X-Ray Studies. J.Med.Chem. V. 56 6792 2013.
ISSN: ISSN 0022-2623
PubMed: 23947685
DOI: 10.1021/JM400768F
Page generated: Sat Dec 12 10:50:12 2020

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