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Chlorine in PDB 3f5o: Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex

Protein crystallography data

The structure of Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex, PDB code: 3f5o was solved by H.Xu, W.Gong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.73 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.032, 110.632, 119.819, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex (pdb code 3f5o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex, PDB code: 3f5o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 3f5o

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Chlorine binding site 1 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl151

b:36.3
occ:1.00
 O B:HOH187 2.8 29.4 1.0
N A:GLY57 3.2 21.8 1.0
ND2 A:ASN50 3.3 25.0 1.0
O B:HOH1132 3.3 32.6 1.0
CBX B:UOC149 3.4 40.0 1.0
CB A:ASN50 3.6 23.8 1.0
CBY B:UOC149 3.6 41.9 1.0
CBW B:UOC149 3.7 37.2 1.0
CD2 A:HIS56 3.7 19.4 1.0
C2P B:COA150 3.7 35.5 1.0
CG A:HIS56 3.7 21.1 1.0
S1P B:COA150 3.8 36.4 1.0
OCH B:UOC149 3.8 36.6 1.0
CA A:HIS56 3.8 20.6 1.0
ND1 A:HIS56 3.8 24.6 1.0
NE2 A:HIS56 3.8 24.6 1.0
CG A:ASN50 3.9 25.3 1.0
CE1 A:HIS56 3.9 21.3 1.0
C A:HIS56 4.0 21.1 1.0
OD2 B:ASP65 4.1 23.9 0.5
CA A:GLY57 4.1 21.2 1.0
CB A:HIS56 4.3 21.1 1.0
O B:HOH509 4.4 38.7 1.0
O A:LEU55 4.6 21.1 1.0
OD1 B:ASP65 4.7 28.4 1.0
CG B:ASP65 4.7 23.9 1.0
C3P B:COA150 4.8 35.0 1.0
CBZ B:UOC149 4.8 44.4 1.0
CA A:ASN50 4.9 24.7 1.0
N A:HIS56 5.0 21.6 1.0

Chlorine binding site 2 out of 7 in 3f5o

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Chlorine binding site 2 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl151

b:25.2
occ:1.00
 O D:HOH175 3.1 25.7 1.0
O D:HOH161 3.1 26.7 1.0
N C:GLY57 3.3 19.6 1.0
ND2 C:ASN50 3.3 23.4 1.0
O D:HOH338 3.3 36.3 1.0
CB C:ASN50 3.6 21.1 1.0
CBW D:UOC149 3.6 29.7 1.0
CBX D:UOC149 3.7 31.8 1.0
S1P D:COA150 3.7 28.9 1.0
CG C:HIS56 3.7 20.3 1.0
CD2 C:HIS56 3.7 18.3 1.0
CA C:HIS56 3.8 19.7 1.0
NE2 C:HIS56 3.8 22.4 1.0
OCH D:UOC149 3.9 31.9 1.0
ND1 C:HIS56 3.9 24.3 1.0
CE1 C:HIS56 3.9 19.8 1.0
CG C:ASN50 3.9 21.6 1.0
C2P D:COA150 4.0 24.3 1.0
C C:HIS56 4.0 19.3 1.0
OD2 D:ASP65 4.2 25.2 1.0
CA C:GLY57 4.3 19.4 1.0
CBY D:UOC149 4.3 32.2 1.0
CB C:HIS56 4.3 19.3 1.0
O D:HOH294 4.4 29.9 1.0
CBZ D:UOC149 4.6 37.9 1.0
OD1 D:ASP65 4.7 26.2 1.0
O C:LEU55 4.7 19.8 1.0
CG D:ASP65 4.8 22.3 1.0
N C:HIS56 4.9 19.2 1.0
CA C:ASN50 5.0 21.4 1.0
C3P D:COA150 5.0 23.0 1.0

Chlorine binding site 3 out of 7 in 3f5o

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Chlorine binding site 3 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl151

b:27.5
occ:1.00
 O C:HOH164 2.9 27.1 1.0
O C:HOH169 3.1 28.6 1.0
N D:GLY57 3.2 20.6 1.0
ND2 D:ASN50 3.3 20.8 1.0
CBW C:UOC149 3.5 31.4 1.0
CB D:ASN50 3.5 21.5 1.0
CBX C:UOC149 3.5 34.2 1.0
O C:HOH611 3.5 33.0 1.0
S1P C:COA150 3.6 31.0 1.0
CG D:HIS56 3.7 20.3 1.0
CA D:HIS56 3.7 19.6 1.0
CD2 D:HIS56 3.7 19.4 1.0
C2P C:COA150 3.8 28.8 1.0
ND1 D:HIS56 3.8 24.1 1.0
CG D:ASN50 3.9 20.8 1.0
NE2 D:HIS56 3.9 25.6 1.0
OCH C:UOC149 3.9 34.1 1.0
CE1 D:HIS56 4.0 19.8 1.0
C D:HIS56 4.0 19.4 1.0
CBY C:UOC149 4.0 34.8 1.0
OD2 C:ASP65 4.2 27.1 1.0
CA D:GLY57 4.2 20.7 1.0
CB D:HIS56 4.2 18.9 1.0
O C:HOH173 4.5 29.1 1.0
O D:LEU55 4.6 20.3 1.0
OD1 C:ASP65 4.7 25.2 1.0
CG C:ASP65 4.8 23.2 1.0
CA D:ASN50 4.9 22.0 1.0
C3P C:COA150 4.9 24.6 1.0
N D:HIS56 4.9 18.8 1.0
CBZ C:UOC149 5.0 35.0 1.0

Chlorine binding site 4 out of 7 in 3f5o

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Chlorine binding site 4 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl151

b:33.8
occ:1.00
 O F:HOH190 2.9 32.1 1.0
N E:GLY57 3.1 19.6 1.0
O F:HOH159 3.3 32.6 1.0
ND2 E:ASN50 3.3 24.8 1.0
CBW F:UOC149 3.4 38.1 1.0
CBX F:UOC149 3.4 40.2 1.0
CB E:ASN50 3.6 23.8 1.0
OCH F:UOC149 3.7 37.2 1.0
S1P F:COA150 3.7 37.0 1.0
CG E:HIS56 3.7 20.8 1.0
CD2 E:HIS56 3.7 20.4 1.0
CA E:HIS56 3.7 19.8 1.0
C2P F:COA150 3.8 36.1 1.0
ND1 E:HIS56 3.9 24.4 1.0
C E:HIS56 3.9 19.1 1.0
NE2 E:HIS56 3.9 24.1 1.0
CG E:ASN50 4.0 24.1 1.0
CE1 E:HIS56 4.0 20.0 1.0
OD2 F:ASP65 4.1 23.1 0.5
CA E:GLY57 4.1 20.4 1.0
CBY F:UOC149 4.1 40.9 1.0
CB E:HIS56 4.3 19.5 1.0
O F:HOH515 4.5 38.4 1.0
O E:LEU55 4.6 20.7 1.0
OD1 F:ASP65 4.7 28.2 1.0
CG F:ASP65 4.7 23.4 1.0
CBZ F:UOC149 4.7 42.8 1.0
C3P F:COA150 4.8 33.9 1.0
N E:HIS56 4.9 20.6 1.0
N E:GLY58 5.0 19.6 1.0
CA E:ASN50 5.0 23.4 1.0

Chlorine binding site 5 out of 7 in 3f5o

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Chlorine binding site 5 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl151

b:25.2
occ:1.00
 O E:HOH165 3.0 25.7 1.0
O E:HOH164 3.0 27.4 1.0
N F:GLY57 3.2 17.4 1.0
ND2 F:ASN50 3.2 22.6 1.0
CBW E:UOC149 3.5 26.9 1.0
CB F:ASN50 3.5 20.8 1.0
CBX E:UOC149 3.7 30.9 1.0
S1P E:COA150 3.7 26.5 1.0
CD2 F:HIS56 3.7 18.8 1.0
CG F:HIS56 3.8 19.2 1.0
CA F:HIS56 3.8 18.2 1.0
NE2 F:HIS56 3.8 25.1 1.0
CG F:ASN50 3.9 21.7 1.0
OCH E:UOC149 3.9 29.2 1.0
C2P E:COA150 3.9 25.5 1.0
ND1 F:HIS56 3.9 22.7 1.0
CE1 F:HIS56 4.0 18.8 1.0
C F:HIS56 4.0 18.5 1.0
CA F:GLY57 4.2 18.3 1.0
OD2 E:ASP65 4.2 30.0 1.0
CBY E:UOC149 4.3 31.8 1.0
O E:HOH453 4.3 36.6 1.0
CB F:HIS56 4.4 19.4 1.0
O F:LEU55 4.6 19.5 1.0
OD1 E:ASP65 4.8 28.8 1.0
CG E:ASP65 4.9 23.9 1.0
C3P E:COA150 4.9 22.1 1.0
CA F:ASN50 4.9 21.1 1.0
N F:HIS56 5.0 18.8 1.0
CBZ E:UOC149 5.0 36.5 1.0

Chlorine binding site 6 out of 7 in 3f5o

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Chlorine binding site 6 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl151

b:36.0
occ:1.00
 O H:HOH158 3.0 34.2 1.0
N G:GLY57 3.2 21.5 1.0
O H:HOH1203 3.3 32.1 1.0
ND2 G:ASN50 3.4 30.3 1.0
CB G:ASN50 3.6 25.9 1.0
O H:HOH359 3.6 45.0 1.0
CG G:HIS56 3.7 21.6 1.0
CD2 G:HIS56 3.7 22.1 1.0
CBX H:UOC149 3.7 41.3 1.0
CA G:HIS56 3.7 21.3 1.0
CBW H:UOC149 3.8 40.5 1.0
NE2 G:HIS56 3.8 25.9 1.0
C2P H:COA150 3.9 37.1 1.0
ND1 G:HIS56 3.9 25.9 1.0
OCH H:UOC149 3.9 35.6 1.0
S1P H:COA150 3.9 37.5 1.0
C G:HIS56 4.0 21.3 1.0
CE1 G:HIS56 4.0 22.8 1.0
OD2 H:ASP65 4.0 33.8 1.0
CG G:ASN50 4.0 27.9 1.0
CBY H:UOC149 4.1 43.1 1.0
CA G:GLY57 4.1 21.3 1.0
CB G:HIS56 4.2 21.9 1.0
OD1 H:ASP65 4.5 30.9 1.0
CG H:ASP65 4.6 28.3 1.0
O G:LEU55 4.7 22.5 1.0
O H:HOH1204 4.7 31.3 1.0
C3P H:COA150 4.9 33.7 1.0
CA G:ASN50 4.9 24.9 1.0
N G:HIS56 5.0 21.1 1.0
N G:GLY58 5.0 20.6 1.0

Chlorine binding site 7 out of 7 in 3f5o

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Chlorine binding site 7 out of 7 in the Crystal Structure of HTHEM2(Undecan-2-One-Coa) Complex


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 HTHEM2(Undecan-2-One-Coa) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl151

b:33.2
occ:1.00
 O G:HOH159 3.0 28.5 1.0
N H:GLY57 3.2 20.1 1.0
ND2 H:ASN50 3.3 26.6 1.0
O G:HOH259 3.3 34.8 1.0
CBX G:UOC149 3.6 39.7 1.0
CB H:ASN50 3.6 26.8 1.0
S1P G:COA150 3.7 34.3 1.0
OCH G:UOC149 3.8 37.9 1.0
CD2 H:HIS56 3.8 18.7 1.0
CBW G:UOC149 3.8 38.0 1.0
CG H:HIS56 3.8 20.5 1.0
CA H:HIS56 3.8 20.2 1.0
C2P G:COA150 3.8 33.1 1.0
NE2 H:HIS56 3.9 23.5 1.0
ND1 H:HIS56 3.9 21.6 1.0
CE1 H:HIS56 3.9 21.2 1.0
CG H:ASN50 3.9 27.1 1.0
C H:HIS56 4.0 20.5 1.0
CBY G:UOC149 4.1 41.1 1.0
OD2 G:ASP65 4.1 31.7 1.0
CA H:GLY57 4.1 20.8 1.0
CB H:HIS56 4.4 20.6 1.0
O G:HOH932 4.5 39.5 1.0
OD1 G:ASP65 4.6 28.0 1.0
O H:LEU55 4.7 21.3 1.0
CG G:ASP65 4.7 26.3 1.0
C3P G:COA150 4.8 33.4 1.0
CBZ G:UOC149 4.9 43.6 1.0
N H:HIS56 5.0 20.9 1.0
CA H:ASN50 5.0 26.7 1.0

Reference:

J.Cao, H.Xu, H.Zhao, W.Gong, D.Dunaway-Mariano. The Mechanisms of Human Hotdog-Fold Thioesterase 2 (HTHEM2) Substrate Recognition and Catalysis Illuminated By A Structure and Function Based Analysis Biochemistry V. 48 1293 2009.
ISSN: ISSN 0006-2960
PubMed: 19170545
DOI: 10.1021/BI801879Z
Page generated: Sat Jul 20 19:08:05 2024

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