Chlorine in PDB 6o5x: Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2

Protein crystallography data

The structure of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2, PDB code: 6o5x was solved by J.Agniswamy, Y.-F.Wang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.53 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 53.704, 60.358, 66.476, 90.00, 90.93, 90.00
R / Rfree (%) 17.6 / 21.2

Other elements in 6o5x:

The structure of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 (pdb code 6o5x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2, PDB code: 6o5x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 6o5x

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Chlorine binding site 1 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


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 Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl101

b:29.3
occ:1.00
 O B:HOH239 3.1 28.8 1.0
N A:ARG8 3.2 14.9 1.0
CA A:GLN7 3.7 16.6 1.0
CB A:GLN7 3.8 23.5 1.0
CD D:PRO44 3.8 21.6 1.0
CG D:PRO44 3.9 20.4 1.0
CG A:ARG8 3.9 19.0 1.0
C A:GLN7 4.0 15.9 1.0
O A:HOH210 4.0 25.8 1.0
CB A:ARG8 4.1 17.4 1.0
CA A:ARG8 4.2 15.5 1.0
CD A:ARG8 4.2 19.0 1.0
CG A:GLN7 4.3 32.2 1.0
OE1 A:GLN7 4.6 52.4 1.0
NE A:ARG8 4.7 18.4 1.0
NH2 B:ARG87 4.7 17.4 1.0
CD A:GLN7 4.9 37.8 1.0

Chlorine binding site 2 out of 12 in 6o5x

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Chlorine binding site 2 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


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 Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl102

b:24.4
occ:0.60
 N A:ARG41 3.1 21.8 1.0
CA A:GLY40 3.6 19.5 1.0
CG A:ARG41 3.7 27.6 1.0
C A:GLY40 3.9 20.8 1.0
CB A:ARG41 4.0 24.0 1.0
CD A:ARG41 4.0 29.6 1.0
CA A:ARG41 4.1 22.8 1.0
O A:HOH231 4.6 37.1 1.0
O A:HOH204 4.7 23.1 1.0
N A:GLY40 4.9 19.4 1.0

Chlorine binding site 3 out of 12 in 6o5x

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Chlorine binding site 3 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl103

b:29.2
occ:0.90
 N A:VAL48 3.2 15.8 1.0
CA B:0Q4101 3.5 18.6 1.0
N B:0Q4101 3.5 20.3 1.0
O B:HOH235 3.6 34.4 1.0
CA A:ILE47 3.7 17.3 1.0
CB B:0Q4101 3.8 21.4 1.0
CB A:VAL48 3.9 15.6 1.0
CB A:ILE47 3.9 19.6 1.0
C A:ILE47 4.0 15.2 1.0
CA A:VAL48 4.1 14.9 1.0
CG2 A:VAL48 4.2 17.7 1.0
O A:VAL48 4.4 16.8 1.0
CG2 A:ILE47 4.5 19.4 1.0
O A:LEU46 4.5 22.1 1.0
C A:VAL48 4.8 16.5 1.0
C B:0Q4101 4.9 20.3 1.0
OD2 A:ASP30 4.9 37.0 1.0
N A:ILE47 5.0 16.1 1.0

Chlorine binding site 4 out of 12 in 6o5x

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Chlorine binding site 4 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl104

b:26.5
occ:1.00
 N A:THR12 3.2 17.0 1.0
CB A:ALA67 3.6 27.0 1.0
CB A:VAL11 3.7 17.6 1.0
CA A:VAL11 3.7 15.8 1.0
CA A:ALA67 3.8 23.7 1.0
OG1 A:THR12 3.9 28.4 1.0
CB A:THR12 3.9 25.1 1.0
C A:VAL11 4.0 16.2 1.0
CG1 A:VAL11 4.1 21.5 1.0
CA A:THR12 4.2 20.4 1.0
O A:THR12 4.6 22.8 1.0
N A:ALA67 4.7 21.1 1.0
C A:THR12 4.9 17.9 1.0
C A:ALA67 4.9 25.9 1.0

Chlorine binding site 5 out of 12 in 6o5x

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Chlorine binding site 5 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl102

b:23.4
occ:1.00
 N B:THR74 3.2 12.1 1.0
O B:HOH249 3.3 27.7 1.0
ND2 B:ASN88 3.3 14.3 1.0
CA B:GLY73 3.6 12.1 1.0
CB B:ASN88 3.9 13.3 1.0
CB B:THR74 3.9 12.8 1.0
C B:GLY73 3.9 10.5 1.0
OG1 B:THR74 4.0 14.7 1.0
CG B:ASN88 4.1 13.2 1.0
CA B:THR74 4.1 10.9 1.0
OE1 B:GLN92 4.3 30.5 1.0
O B:ASN88 4.3 18.1 1.0
O B:THR74 4.5 11.8 1.0
O B:HOH225 4.6 14.8 1.0
CD2 B:LEU89 4.6 16.4 1.0
C B:ASN88 4.7 15.6 1.0
CA B:ASN88 4.8 13.3 1.0
C B:THR74 4.8 12.1 1.0
N B:GLY73 5.0 10.5 1.0

Chlorine binding site 6 out of 12 in 6o5x

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Chlorine binding site 6 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl103

b:26.5
occ:1.00
 N B:LYS55 3.2 14.5 1.0
CG2 B:VAL54 3.6 18.5 0.5
CA B:VAL54 3.7 14.5 0.5
CB B:LYS55 3.9 15.7 1.0
CA B:VAL54 4.0 12.4 0.5
C B:VAL54 4.0 13.5 0.5
CB B:VAL54 4.1 15.8 0.5
C B:VAL54 4.1 12.5 0.5
CG B:LYS55 4.1 18.0 1.0
CA B:LYS55 4.1 13.9 1.0
O B:LYS55 4.5 13.8 1.0
CG1 B:VAL54 4.5 11.1 0.5
O B:PHE53 4.7 15.0 1.0
CD B:LYS55 4.7 24.8 1.0
C B:LYS55 4.8 13.4 1.0
CB B:VAL54 4.9 12.9 0.5
CG B:PRO79 4.9 18.0 1.0
N B:VAL54 5.0 13.2 0.5

Chlorine binding site 7 out of 12 in 6o5x

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Chlorine binding site 7 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl101

b:22.1
occ:1.00
 OG1 C:THR4 3.0 14.4 1.0
N C:TRP6 3.3 11.3 1.0
N C:GLN7 3.4 13.2 1.0
C C:THR4 3.7 13.1 1.0
O C:THR4 3.7 13.5 1.0
CB C:TRP6 3.7 15.3 1.0
CA C:TRP6 3.7 13.4 1.0
N C:LEU5 3.9 11.9 1.0
CB C:THR4 3.9 14.4 1.0
C C:TRP6 3.9 12.9 1.0
CE3 C:TRP6 4.1 16.6 1.0
C C:LEU5 4.2 10.6 1.0
O C:HOH204 4.2 18.7 1.0
CB C:GLN7 4.2 19.3 1.0
CG C:GLN7 4.2 30.4 1.0
OE1 C:GLN7 4.2 47.0 1.0
CA C:THR4 4.3 12.5 1.0
CA C:LEU5 4.4 11.2 1.0
CA C:GLN7 4.4 13.3 1.0
O C:HOH238 4.4 17.4 1.0
O C:HOH203 4.5 12.7 1.0
O C:GLN7 4.6 12.8 1.0
CG C:TRP6 4.7 15.1 1.0
CD C:GLN7 4.7 39.6 1.0
CD2 C:TRP6 4.8 15.3 1.0
N C:THR4 4.8 12.3 1.0
C C:GLN7 5.0 13.4 1.0

Chlorine binding site 8 out of 12 in 6o5x

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Chlorine binding site 8 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl102

b:30.6
occ:1.00
 NH1 C:ARG8 3.1 19.7 1.0
NH2 C:ARG8 3.5 16.9 1.0
CD1 B:LEU46 3.6 20.4 1.0
CZ C:ARG8 3.7 18.4 1.0
CG B:LEU46 4.0 18.7 1.0
CB B:PRO44 4.1 16.6 1.0
CD2 B:LEU46 4.4 21.8 1.0
CD B:LYS55 4.4 24.8 1.0
CG B:LYS55 4.5 18.0 1.0
CZ1 D:0Q4101 4.5 18.8 1.0
O B:LYS45 4.6 12.7 1.0
C B:PRO44 4.6 13.5 1.0
O B:HOH246 4.7 33.0 1.0
CB5 D:0Q4101 4.7 17.8 1.0
C B:LYS45 4.7 12.1 1.0
CE B:LYS55 4.8 29.1 1.0
N B:LYS45 4.8 12.6 1.0
CG B:PRO44 4.9 16.7 1.0
O C:HOH237 4.9 34.0 1.0
CA B:PRO44 5.0 14.2 1.0
NE C:ARG8 5.0 14.6 1.0

Chlorine binding site 9 out of 12 in 6o5x

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Chlorine binding site 9 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl103

b:22.4
occ:1.00
 O C:HOH227 3.2 30.9 1.0
N C:VAL48 3.3 14.8 1.0
N D:0Q4101 3.4 21.5 1.0
CA C:ILE47 3.6 14.8 1.0
CG2 C:VAL48 3.6 23.5 1.0
CA D:0Q4101 3.7 22.1 1.0
CB C:ILE47 3.8 15.8 1.0
C C:ILE47 3.9 13.9 1.0
CG2 C:ILE47 4.2 17.4 1.0
CB D:0Q4101 4.3 24.7 0.5
CA C:VAL48 4.4 15.5 1.0
O C:VAL48 4.4 16.9 1.0
CB D:0Q4101 4.4 24.2 0.5
CB C:VAL48 4.4 22.1 1.0
O C:LEU46 4.7 17.8 1.0
CG1 C:VAL48 4.7 24.4 1.0
C C:VAL48 4.9 17.8 1.0
N C:ILE47 4.9 13.2 1.0
C D:0Q4101 4.9 21.2 1.0

Chlorine binding site 10 out of 12 in 6o5x

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Chlorine binding site 10 out of 12 in the Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Multi-Drug Resistant Hiv-1 Protease Pr-S17 with Substrate Analog Ca-P2 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl104

b:25.6
occ:0.80
 O D:HOH232 3.0 27.8 1.0
N C:ARG8 3.2 13.0 1.0
CD B:PRO44 3.7 15.5 1.0
CA C:GLN7 3.8 13.3 1.0
CG C:ARG8 3.9 12.9 1.0
CB C:GLN7 3.9 19.3 1.0
C C:GLN7 4.0 13.4 1.0
O C:HOH210 4.1 25.6 1.0
CB C:ARG8 4.1 11.6 1.0
CG B:PRO44 4.2 16.7 1.0
CA C:ARG8 4.2 13.2 1.0
CG C:GLN7 4.4 30.4 1.0
CD C:ARG8 4.5 14.6 1.0
NH2 D:ARG87 4.7 14.7 1.0
O B:HOH214 4.8 23.4 1.0
NE C:ARG8 4.9 14.6 1.0

Reference:

J.Agniswamy, D.W.Kneller, R.Brothers, Y.F.Wang, R.W.Harrison, I.T.Weber. Highly Drug-Resistant Hiv-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues. Acs Omega V. 4 8707 2019.
ISSN: ESSN 2470-1343
PubMed: 31172041
DOI: 10.1021/ACSOMEGA.9B00683
Page generated: Sat Dec 12 13:26:11 2020

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