Chlorine in PDB 5wlo: A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands

Protein crystallography data

The structure of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands, PDB code: 5wlo 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) 50.00 / 1.27
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.475, 86.034, 45.877, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 20.5

Other elements in 5wlo:

The structure of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands (pdb code 5wlo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands, PDB code: 5wlo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5wlo

Go back to Chlorine Binding Sites List in 5wlo
Chlorine binding site 1 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:15.8
occ:1.00
O A:HOH687 3.0 26.1 0.5
N A:THR74 3.2 12.9 1.0
ND2 A:ASN88 3.2 12.2 1.0
OG1 A:THR74 3.8 16.4 1.0
CA A:GLY73 3.8 13.0 1.0
CB A:ASN88 3.8 10.4 1.0
CB A:THR74 3.8 14.8 1.0
C A:GLY73 4.0 11.5 1.0
CG A:ASN88 4.0 11.0 1.0
CA A:THR74 4.2 12.5 1.0
O A:HOH655 4.2 36.6 0.5
O A:HOH641 4.3 21.7 1.0
O A:ASN88 4.7 10.7 1.0
O A:THR74 4.8 12.5 1.0
CA A:ASN88 4.9 9.6 1.0

Chlorine binding site 2 out of 5 in 5wlo

Go back to Chlorine Binding Sites List in 5wlo
Chlorine binding site 2 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:31.9
occ:1.00
O A:HOH679 3.0 25.5 0.5
N A:SER37 3.2 15.7 1.0
NE2 A:GLN18 3.4 30.2 1.0
CA A:MET36 3.7 12.6 1.0
OG A:SER37 3.7 25.9 0.5
CB A:MET36 3.7 13.5 1.0
C A:MET36 3.9 13.6 1.0
CB A:SER37 4.1 17.5 0.5
CA A:SER37 4.3 15.2 0.5
CD A:GLN18 4.3 21.8 1.0
CA A:SER37 4.4 15.1 0.5
OE1 A:GLN18 4.4 34.2 1.0
CB A:SER37 4.5 19.3 0.5
O A:SER37 4.6 17.1 1.0
O A:HOH602 4.6 32.5 0.5
C A:SER37 4.9 16.2 1.0
N A:MET36 5.0 13.6 1.0

Chlorine binding site 3 out of 5 in 5wlo

Go back to Chlorine Binding Sites List in 5wlo
Chlorine binding site 3 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:16.0
occ:1.00
O B:HOH394 3.2 23.1 0.6
O A:HOH640 3.3 13.5 1.0
NE1 B:TRP6 3.3 10.8 1.0
CZ2 B:TRP6 3.9 11.7 1.0
CE2 B:TRP6 3.9 11.3 1.0
CG2 B:THR4 4.2 16.1 1.0
CD1 B:TRP6 4.5 11.2 1.0
CB B:THR4 4.8 12.5 1.0
O B:HOH322 4.9 18.5 0.4

Chlorine binding site 4 out of 5 in 5wlo

Go back to Chlorine Binding Sites List in 5wlo
Chlorine binding site 4 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:17.1
occ:0.75
O B:HOH332 2.9 21.7 1.0
N B:THR74 3.1 11.8 1.0
ND2 B:ASN88 3.1 12.1 1.0
OG1 B:THR74 3.6 15.2 1.0
CB B:THR74 3.7 13.2 1.0
CA B:GLY73 3.8 12.5 1.0
CB B:ASN88 3.9 11.0 1.0
C B:GLY73 4.0 10.9 1.0
CG B:ASN88 4.0 11.1 1.0
O B:HOH331 4.0 16.0 1.0
CA B:THR74 4.0 11.8 1.0
NE2 B:GLN92 4.4 12.8 1.0
O B:ASN88 4.5 13.4 1.0
CD2 B:LEU89 4.5 13.8 1.0
O B:THR74 4.8 13.2 1.0
C B:ASN88 4.8 11.7 1.0
CA B:ASN88 4.8 10.6 1.0
C B:THR74 4.9 11.3 1.0

Chlorine binding site 5 out of 5 in 5wlo

Go back to Chlorine Binding Sites List in 5wlo
Chlorine binding site 5 out of 5 in the A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of A Novel 13-Ring Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:33.2
occ:0.50
N B:SER37 3.2 20.5 1.0
NE2 B:GLN18 3.4 71.3 1.0
CB B:MET36 3.7 23.3 1.0
CA B:MET36 3.8 19.8 1.0
OG B:SER37 4.0 33.1 0.4
C B:MET36 4.0 18.5 1.0
CB B:SER37 4.1 24.4 0.3
CB B:SER37 4.1 25.0 0.4
CA B:SER37 4.2 21.8 0.3
CA B:SER37 4.2 21.9 0.4
CA B:SER37 4.2 21.7 0.3
CB B:SER37 4.2 24.5 0.3
O B:SER37 4.3 23.4 1.0
CE B:MET36 4.3 37.0 1.0
CD B:GLN18 4.4 54.8 1.0
OG B:SER37 4.4 24.8 0.3
OE1 B:GLN18 4.5 65.1 1.0
C B:SER37 4.7 20.0 1.0
CG B:MET36 4.8 25.3 1.0

Reference:

A.K.Ghosh, W.Sean Fyvie, M.Brindisi, M.Steffey, J.Agniswamy, Y.F.Wang, M.Aoki, M.Amano, I.T.Weber, H.Mitsuya. Design, Synthesis, X-Ray Studies, and Biological Evaluation of Novel Macrocyclic Hiv-1 Protease Inhibitors Involving the P1'-P2' Ligands. Bioorg. Med. Chem. Lett. V. 27 4925 2017.
ISSN: ESSN 1464-3405
PubMed: 28958624
DOI: 10.1016/J.BMCL.2017.09.003
Page generated: Sat Dec 12 12:37:06 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy