Atomistry » Chlorine » PDB 4a7i-4ain » 4ah9
Atomistry »
  Chlorine »
    PDB 4a7i-4ain »
      4ah9 »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy