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Chlorine in PDB 4cjp: Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge

Enzymatic activity of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge

All present enzymatic activity of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge:
2.7.7.7;

Protein crystallography data

The structure of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4cjp was solved by T.S.Peat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.38 / 2.00
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 71.210, 71.210, 67.019, 90.00, 90.00, 120.00
R / Rfree (%) 17.312 / 19.504

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge (pdb code 4cjp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge, PDB code: 4cjp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4cjp

Go back to Chlorine Binding Sites List in 4cjp
Chlorine binding site 1 out of 2 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1214

b:72.3
occ:1.00
CE1 A:HIS185 3.7 26.2 1.0
NE2 A:HIS185 3.7 27.2 1.0
O A:HOH2052 3.8 42.5 1.0
C B:TRP108 4.0 20.8 1.0
O A:HOH2051 4.0 32.9 1.0
N B:PRO109 4.0 22.4 1.0
ND1 A:HIS185 4.2 26.2 1.0
CA A:GLY197 4.3 23.6 1.0
O B:TRP108 4.3 20.4 1.0
CD2 A:HIS185 4.3 26.2 1.0
CA B:TRP108 4.3 19.5 1.0
O B:ARG107 4.3 20.3 1.0
C B:ARG107 4.3 19.8 1.0
N B:TRP108 4.3 19.5 1.0
O B:GLY106 4.4 17.9 1.0
CD B:PRO109 4.4 23.0 1.0
CA B:PRO109 4.5 23.6 1.0
CG A:HIS185 4.6 25.4 1.0
O B:ALA105 4.6 15.6 1.0
O A:ASN184 4.6 21.3 1.0
O A:HOH2049 4.7 21.1 1.0
CB A:ASN184 4.7 18.7 1.0
CB B:PRO109 4.7 24.4 1.0
C B:GLY106 4.8 17.6 1.0
C A:ASN184 5.0 20.5 1.0

Chlorine binding site 2 out of 2 in 4cjp

Go back to Chlorine Binding Sites List in 4cjp
Chlorine binding site 2 out of 2 in the Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1213

b:73.8
occ:1.00
NE2 B:HIS185 3.5 26.8 1.0
CE1 B:HIS185 3.5 26.3 1.0
C A:TRP108 4.0 20.5 1.0
O B:HOH2035 4.0 35.1 1.0
N A:PRO109 4.0 22.2 1.0
CD2 B:HIS185 4.0 24.8 1.0
ND1 B:HIS185 4.1 27.5 1.0
O A:TRP108 4.2 20.0 1.0
CG B:HIS185 4.3 25.3 1.0
CA A:TRP108 4.4 19.9 1.0
CA A:PRO109 4.4 24.1 1.0
N A:TRP108 4.4 19.5 1.0
CA B:GLY197 4.4 23.2 1.0
O A:GLY106 4.4 18.7 1.0
CD A:PRO109 4.4 23.0 1.0
C A:ARG107 4.4 19.9 1.0
O A:ALA105 4.5 16.0 1.0
O A:ARG107 4.5 20.4 1.0
O A:HOH2026 4.5 22.9 1.0
O B:ASN184 4.6 20.1 1.0
CB A:PRO109 4.7 24.4 1.0
CB B:ASN184 4.7 17.6 1.0
C A:GLY106 4.8 18.2 1.0
C B:ASN184 4.9 19.1 1.0

Reference:

T.S.Peat, O.Dolezal, J.Newman, D.Mobley, J.J.Deadman. Interrogating Hiv Integrase For Compounds That Bind- A Sampl Challenge. J.Comput.Aided Mol.Des. V. 28 347 2014.
ISSN: ISSN 0920-654X
PubMed: 24532034
DOI: 10.1007/S10822-014-9721-7
Page generated: Sat Dec 12 10:29:41 2020

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