Atomistry » Chlorine » PDB 3dna-3dzc » 3dp3
Atomistry »
  Chlorine »
    PDB 3dna-3dzc »
      3dp3 »

Chlorine in PDB 3dp3: Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q

Protein crystallography data

The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q, PDB code: 3dp3 was solved by L.Zhang, L.He, X.Liu, H.Liu, X.Shen, H.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.897, 100.226, 186.630, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 23.1

Other elements in 3dp3:

The structure of Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q also contains other interesting chemical elements:

Bromine (Br) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q (pdb code 3dp3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q, PDB code: 3dp3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3dp3

Go back to Chlorine Binding Sites List in 3dp3
Chlorine binding site 1 out of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl160

b:41.9
occ:1.00
 N A:GLY67 3.0 12.9 1.0
O B:HOH166 3.1 15.4 1.0
O B:HOH231 3.4 28.1 1.0
CE1 A:HIS58 3.5 15.0 1.0
NE2 A:HIS58 3.5 13.9 1.0
CA A:PRO66 3.6 14.4 1.0
O B:HOH167 3.8 21.8 1.0
C A:PRO66 3.8 13.9 1.0
CA A:GLY67 3.9 12.9 1.0
O A:HOH222 4.3 26.7 1.0
O A:HOH232 4.5 37.7 1.0
O A:PHE65 4.5 15.0 1.0
CB A:PRO66 4.5 12.8 1.0
N A:PRO66 4.6 12.2 1.0
ND1 A:HIS58 4.8 13.3 1.0
CD2 A:HIS58 4.8 14.4 1.0
CG2 A:ILE64 4.9 15.9 1.0
C A:PHE65 4.9 13.6 1.0

Chlorine binding site 2 out of 6 in 3dp3

Go back to Chlorine Binding Sites List in 3dp3
Chlorine binding site 2 out of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl160

b:58.3
occ:1.00
 O B:HOH200 2.9 26.3 1.0
O A:HOH166 3.1 15.4 1.0
N B:GLY67 3.1 14.9 1.0
CE1 B:HIS58 3.5 12.2 1.0
NE2 B:HIS58 3.7 13.9 1.0
O A:HOH164 3.8 15.6 1.0
CA B:PRO66 3.9 14.6 1.0
CA B:GLY67 3.9 12.8 1.0
C B:PRO66 4.0 15.2 1.0
O B:HOH204 4.3 23.4 1.0
O B:PHE65 4.4 15.3 1.0
ND1 B:HIS58 4.7 11.9 1.0
CD1 A:PHE101 4.8 35.9 1.0
CG2 B:ILE64 4.8 15.9 1.0
N B:PRO66 4.8 13.4 1.0
CB B:PRO66 4.9 13.9 1.0

Chlorine binding site 3 out of 6 in 3dp3

Go back to Chlorine Binding Sites List in 3dp3
Chlorine binding site 3 out of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl160

b:34.3
occ:1.00
 O D:HOH162 2.9 17.4 1.0
N C:GLY67 3.2 15.7 1.0
CD1 D:PHE101 3.8 29.1 1.0
CA C:GLY67 3.9 15.2 1.0
CE1 C:HIS58 3.9 18.7 1.0
CB D:PHE101 4.0 28.3 1.0
NE2 C:HIS58 4.0 18.6 1.0
O D:HOH164 4.0 18.3 1.0
N D:PHE101 4.1 29.9 1.0
C C:PRO66 4.2 15.6 1.0
CA C:PRO66 4.2 15.4 1.0
CG D:PHE101 4.4 29.2 1.0
O C:HOH201 4.5 17.6 1.0
CA D:PHE101 4.7 28.4 1.0
O C:PHE65 4.8 16.4 1.0
CE1 D:PHE101 4.9 29.6 1.0
CA D:TYR100 4.9 33.9 1.0

Chlorine binding site 4 out of 6 in 3dp3

Go back to Chlorine Binding Sites List in 3dp3
Chlorine binding site 4 out of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl160

b:60.5
occ:1.00
 O C:HOH204 3.0 35.9 1.0
O C:HOH168 3.1 14.2 1.0
N D:GLY67 3.1 13.6 1.0
CE1 D:HIS58 3.6 17.2 1.0
NE2 D:HIS58 3.8 17.3 1.0
CA D:PRO66 3.9 13.6 1.0
CA D:GLY67 4.0 13.1 1.0
C D:PRO66 4.0 14.6 1.0
O C:HOH166 4.1 20.1 1.0
O D:HOH205 4.2 24.0 1.0
O C:HOH213 4.4 34.7 1.0
O D:PHE65 4.6 15.7 1.0
CB D:PRO66 4.8 13.6 1.0
ND1 D:HIS58 4.8 18.2 1.0
N D:PRO66 4.9 13.3 1.0

Chlorine binding site 5 out of 6 in 3dp3

Go back to Chlorine Binding Sites List in 3dp3
Chlorine binding site 5 out of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl160

b:41.0
occ:1.00
 O F:HOH236 2.8 30.6 1.0
N E:GLY67 3.2 16.4 1.0
O F:HOH192 3.4 16.9 1.0
NE2 E:HIS58 3.6 16.2 1.0
CE1 E:HIS58 3.7 17.4 1.0
CA E:GLY67 3.9 15.8 1.0
O F:HOH200 4.0 19.3 1.0
N F:PHE101 4.0 24.6 1.0
CB F:PHE101 4.0 23.7 1.0
CA E:PRO66 4.2 16.1 1.0
C E:PRO66 4.2 16.7 1.0
CD2 F:PHE101 4.2 25.4 1.0
O E:HOH203 4.5 18.6 1.0
CG F:PHE101 4.6 25.3 1.0
O E:PHE65 4.7 16.9 1.0
CA F:PHE101 4.7 23.8 1.0
O F:VAL99 4.7 30.0 1.0
CG2 E:ILE64 4.8 15.9 1.0
CA F:TYR100 4.8 28.1 1.0
C F:TYR100 4.9 26.4 1.0
O E:HOH165 4.9 15.8 1.0
ND1 E:HIS58 4.9 16.0 1.0
CD2 E:HIS58 5.0 16.2 1.0

Chlorine binding site 6 out of 6 in 3dp3

Go back to Chlorine Binding Sites List in 3dp3
Chlorine binding site 6 out of 6 in the Crystal Structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q


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 (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) From Helicobacter Pylori in Complex with Compound 3Q within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl160

b:37.7
occ:1.00
 O E:HOH216 2.8 20.5 1.0
N F:GLY67 3.1 16.4 1.0
O E:HOH164 3.4 10.8 1.0
O E:HOH222 3.6 21.5 1.0
CE1 F:HIS58 3.8 17.9 1.0
CA F:GLY67 3.8 15.7 1.0
CB E:PHE101 3.9 23.7 1.0
NE2 F:HIS58 4.0 17.1 1.0
N E:PHE101 4.0 24.0 1.0
O E:HOH204 4.1 21.7 1.0
C F:PRO66 4.1 16.0 1.0
CA F:PRO66 4.2 17.3 1.0
CD2 E:PHE101 4.2 23.7 1.0
O F:HOH228 4.3 17.6 1.0
CG E:PHE101 4.6 22.8 1.0
CA E:PHE101 4.6 22.9 1.0
O F:PHE65 4.8 18.2 1.0
O E:VAL99 4.9 29.6 1.0
CA E:TYR100 5.0 25.7 1.0
C E:TYR100 5.0 25.4 1.0

Reference:

L.He, L.Zhang, X.Liu, X.Li, M.Zheng, H.Li, K.Yu, K.Chen, X.Shen, H.Jiang, H.Liu. Discovering Potent Inhibitors Against the Beta-Hydroxyacyl-Acyl Carrier Protein Dehydratase (Fabz) of Helicobacter Pylori: Structure-Based Design, Synthesis, Bioassay, and Crystal Structure Determination. J.Med.Chem. V. 52 2465 2009.
ISSN: ISSN 0022-2623
PubMed: 19309082
DOI: 10.1021/JM8015602
Page generated: Sat Jul 20 18:28:16 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy