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Chlorine in PDB 4ah9: Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification

Enzymatic activity of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification

All present enzymatic activity of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification:
2.7.7.1;

Protein crystallography data

The structure of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification, PDB code: 4ah9 was solved by J.Wielens, S.J.Heady, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 61.08 / 1.70
Space group P 31
Cell size a, b, c (Å), α, β, γ (°) 70.595, 70.595, 66.637, 90.00, 90.00, 120.00
R / Rfree (%) 16.608 / 20.882

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification (pdb code 4ah9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification, PDB code: 4ah9:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4ah9

Go back to Chlorine Binding Sites List in 4ah9
Chlorine binding site 1 out of 4 in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1223

b:61.1
occ:1.00
 O2 A:EDO1220 2.8 34.3 1.0
C4 A:TAM1227 2.9 43.7 1.0
N A:GLY94 3.3 15.4 1.0
O4 A:TAM1227 3.3 40.2 1.0
C2 A:EDO1220 3.5 38.4 1.0
CA A:THR93 3.6 15.9 1.0
CB A:THR93 3.6 15.9 1.0
O5 A:TAM1227 3.6 22.4 1.0
C A:THR93 3.9 16.5 1.0
C1 A:TAM1227 4.0 26.6 1.0
CG2 A:THR93 4.1 18.0 1.0
C2 A:TAM1227 4.1 40.4 1.0
O A:HOH2031 4.3 36.3 1.0
C5 A:TAM1227 4.3 32.8 1.0
CA A:GLY94 4.4 13.9 1.0
C1 A:EDO1220 4.5 44.9 1.0
C A:TAM1227 4.6 32.6 1.0
O A:GLU92 4.8 25.8 1.0
N A:THR93 4.9 15.7 1.0
OG1 A:THR93 4.9 16.5 1.0

Chlorine binding site 2 out of 4 in 4ah9

Go back to Chlorine Binding Sites List in 4ah9
Chlorine binding site 2 out of 4 in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1224

b:62.5
occ:1.00
 C6 A:TAM1227 3.1 32.8 1.0
OG1 A:THR124 3.3 21.9 0.5
CG2 A:THR124 3.6 15.6 0.5
O6 A:TAM1227 3.7 27.3 1.0
CB A:THR124 4.1 17.1 0.5
C3 A:TAM1227 4.3 36.1 1.0
N A:TAM1227 4.4 31.2 1.0
CB A:THR124 4.4 18.1 0.5
OG1 A:THR124 4.7 17.0 0.5

Chlorine binding site 3 out of 4 in 4ah9

Go back to Chlorine Binding Sites List in 4ah9
Chlorine binding site 3 out of 4 in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1225

b:67.3
occ:1.00
 CG A:GLN95 3.7 17.5 0.5
CD A:GLN95 3.8 18.6 0.5
OE1 A:GLN95 3.8 20.6 0.5
NZ B:LYS173 4.0 35.7 1.0
OE2 A:GLU96 4.2 24.2 1.0
CB A:TYR99 4.2 10.8 1.0
OE1 A:GLU96 4.2 17.3 1.0
CG A:TYR99 4.2 11.1 1.0
CD A:GLU96 4.2 23.1 1.0
CD2 A:TYR99 4.3 10.8 1.0
O A:GLN95 4.4 11.8 0.5
NE2 A:GLN95 4.4 14.4 0.5
CE B:LYS173 4.6 30.1 1.0
CD B:LYS173 4.6 28.5 1.0
O A:GLN95 4.7 11.7 0.5
CD1 A:TYR99 4.8 11.7 1.0
C A:GLN95 4.9 13.6 0.5
O A:HOH2103 4.9 41.2 1.0
CA A:GLU96 5.0 12.4 1.0
O A:HOH2036 5.0 26.3 1.0

Chlorine binding site 4 out of 4 in 4ah9

Go back to Chlorine Binding Sites List in 4ah9
Chlorine binding site 4 out of 4 in the Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Parallel Screening of A Low Molecular Weight Compound Library: Do Differences in Methodology Affect Hit Identification within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1218

b:66.3
occ:1.00
 NE2 B:GLN95 3.6 24.8 0.5
CG B:GLN95 3.8 20.8 0.5
O A:HOH2088 3.9 41.0 1.0
CB B:TYR99 4.1 10.5 1.0
CD B:GLN95 4.1 26.8 0.5
NZ A:LYS173 4.1 31.1 1.0
CG B:TYR99 4.2 11.6 1.0
O B:HOH2023 4.2 28.1 1.0
OE2 B:GLU96 4.3 24.8 1.0
OE1 B:GLU96 4.3 17.8 1.0
CD2 B:TYR99 4.3 12.9 1.0
CD B:GLU96 4.3 22.5 1.0
CE A:LYS173 4.4 28.5 1.0
O B:GLN95 4.4 12.4 1.0
CD1 B:TYR99 4.8 11.6 1.0
C B:GLN95 4.8 14.3 1.0
CA B:GLU96 4.8 12.2 1.0
CD A:LYS173 4.9 27.9 1.0

Reference:

J.Wielens, S.J.Headey, D.I.Rhodes, R.J.Mulder, O.Dolezal, J.J.Deadman, J.Newman, D.K.Chalmers, M.W.Parker, T.S.Peat, M.J.Scanlon. Parallel Screening of Low Molecular Weight Fragment Libraries: Do Differences in Methodology Affect Hit Identification? J.Biomol.Screen V. 18 147 2013.
ISSN: ISSN 1087-0571
PubMed: 23139382
DOI: 10.1177/1087057112465979
Page generated: Sun Jul 21 09:03:49 2024

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