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Chlorine in PDB 8z36: Crystal Structure of Hoip Pub Domain in Complex with Sertraline Complex

Enzymatic activity of Crystal Structure of Hoip Pub Domain in Complex with Sertraline Complex

All present enzymatic activity of Crystal Structure of Hoip Pub Domain in Complex with Sertraline Complex:
2.3.2.31;

Protein crystallography data

The structure of Crystal Structure of Hoip Pub Domain in Complex with Sertraline Complex, PDB code: 8z36 was solved by F.Zhong, K.Ruan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.53 / 2.63
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 92.173, 114.806, 66.13, 90, 110.52, 90
R / Rfree (%) 22 / 26.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline Complex (pdb code 8z36). 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 Hoip Pub Domain in Complex with Sertraline Complex, PDB code: 8z36:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 8z36

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Chlorine binding site 1 out of 6 in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline 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 Hoip Pub Domain in Complex with Sertraline Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:67.9
occ:1.00
 CL19 A:SRE201 0.0 67.9 1.0
C16 A:SRE201 1.8 61.2 1.0
C17 A:SRE201 2.7 56.1 1.0
C15 A:SRE201 2.9 59.9 1.0
CL20 A:SRE201 3.3 86.0 1.0
CD2 A:LEU160 3.4 36.4 1.0
CB A:GLU159 3.6 37.9 1.0
CD2 A:LEU174 3.8 55.4 1.0
C A:GLU159 3.8 45.5 1.0
N A:LEU160 3.8 42.7 1.0
CG A:LEU160 4.0 37.1 1.0
O A:GLU159 4.1 45.7 1.0
C14 A:SRE201 4.1 58.3 1.0
C18 A:SRE201 4.1 60.4 1.0
CD1 A:LEU156 4.2 40.2 1.0
CA A:LEU160 4.2 41.8 1.0
CA A:GLU159 4.4 39.4 1.0
OE1 A:GLU159 4.5 46.5 1.0
CD A:GLU159 4.6 44.1 1.0
CD2 A:LEU163 4.6 58.9 1.0
O A:LEU156 4.6 37.4 1.0
C13 A:SRE201 4.7 63.8 1.0
CB A:LEU160 4.7 35.0 1.0
CG A:GLU159 4.7 43.3 1.0
CG A:LEU174 4.7 54.8 1.0

Chlorine binding site 2 out of 6 in 8z36

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Chlorine binding site 2 out of 6 in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline 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 Hoip Pub Domain in Complex with Sertraline Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:86.0
occ:1.00
 CL20 A:SRE201 0.0 86.0 1.0
C15 A:SRE201 1.8 59.9 1.0
C14 A:SRE201 2.7 58.3 1.0
C16 A:SRE201 2.9 61.2 1.0
CL19 A:SRE201 3.3 67.9 1.0
CD2 A:LEU163 3.4 58.9 1.0
CD1 A:LEU178 3.9 51.6 1.0
CG A:LEU174 4.0 54.8 1.0
C17 A:SRE201 4.1 56.1 1.0
CD2 A:LEU174 4.1 55.4 1.0
C13 A:SRE201 4.1 63.8 1.0
CD2 A:LEU178 4.2 49.6 1.0
CD2 A:LEU160 4.4 36.4 1.0
CG A:LEU178 4.4 56.1 1.0
CD2 A:LEU69 4.5 30.4 1.0
CG1 A:VAL57 4.5 41.6 1.0
C18 A:SRE201 4.6 60.4 1.0
O A:LEU174 4.8 52.0 1.0
CB A:LEU174 4.8 52.8 1.0
CG2 A:VAL57 4.9 32.3 1.0
CD1 A:LEU174 4.9 55.2 1.0
CG A:LEU163 4.9 53.6 1.0

Chlorine binding site 3 out of 6 in 8z36

Go back to Chlorine Binding Sites List in 8z36
Chlorine binding site 3 out of 6 in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline 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 Hoip Pub Domain in Complex with Sertraline Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:66.9
occ:1.00
 CL19 B:SRE201 0.0 66.9 1.0
C16 B:SRE201 1.8 60.0 1.0
C17 B:SRE201 2.7 57.0 1.0
C15 B:SRE201 2.9 62.0 1.0
CL20 B:SRE201 3.4 128.3 1.0
CD2 B:LEU160 3.6 36.4 1.0
CB B:GLU159 3.7 39.7 1.0
CD1 B:LEU156 3.8 32.9 1.0
CD1 B:LEU163 3.8 46.4 1.0
C14 B:SRE201 4.1 59.7 1.0
C18 B:SRE201 4.1 61.0 1.0
CD1 B:LEU174 4.1 47.6 1.0
C B:GLU159 4.2 43.7 1.0
CG B:LEU160 4.2 35.1 1.0
N B:LEU160 4.2 37.8 1.0
CD B:GLU159 4.4 42.7 1.0
O B:GLU159 4.4 43.1 1.0
OE1 B:GLU159 4.5 42.7 1.0
OE2 B:GLU159 4.5 49.7 1.0
CA B:GLU159 4.6 39.2 1.0
CA B:LEU160 4.6 40.6 1.0
CG B:GLU159 4.6 41.8 1.0
C13 B:SRE201 4.7 59.7 1.0
O B:LEU156 4.8 33.1 1.0
CG2 B:VAL57 4.8 44.8 1.0

Chlorine binding site 4 out of 6 in 8z36

Go back to Chlorine Binding Sites List in 8z36
Chlorine binding site 4 out of 6 in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline 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 Hoip Pub Domain in Complex with Sertraline Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:128.3
occ:1.00
 CL20 B:SRE201 0.0 128.3 1.0
C15 B:SRE201 1.8 62.0 1.0
C14 B:SRE201 2.7 59.7 1.0
C16 B:SRE201 2.9 60.0 1.0
CL19 B:SRE201 3.4 66.9 1.0
CD1 B:LEU163 3.5 46.4 1.0
CD1 B:LEU178 3.9 55.0 1.0
C17 B:SRE201 4.1 57.0 1.0
C13 B:SRE201 4.1 59.7 1.0
CD2 B:LEU178 4.4 54.2 1.0
CD2 B:LEU160 4.4 36.4 1.0
CG B:LEU178 4.5 60.5 1.0
CG2 B:VAL57 4.5 44.8 1.0
CD2 B:LEU69 4.6 36.4 1.0
CG1 B:VAL57 4.6 44.1 1.0
CD1 B:LEU174 4.6 47.6 1.0
CB B:LEU174 4.6 49.0 1.0
C18 B:SRE201 4.6 61.0 1.0
O B:LEU174 4.7 55.6 1.0
CD2 B:LEU174 4.9 57.0 1.0
CG B:LEU163 4.9 45.5 1.0
CG B:LEU174 5.0 52.8 1.0

Chlorine binding site 5 out of 6 in 8z36

Go back to Chlorine Binding Sites List in 8z36
Chlorine binding site 5 out of 6 in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline 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 Hoip Pub Domain in Complex with Sertraline Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:74.6
occ:1.00
 CL19 C:SRE201 0.0 74.6 1.0
C16 C:SRE201 1.8 64.7 1.0
C17 C:SRE201 2.7 66.9 1.0
C15 C:SRE201 2.9 62.1 1.0
CL20 C:SRE201 3.3 73.7 1.0
CD2 C:LEU160 3.4 44.1 1.0
CB C:GLU159 3.6 45.4 1.0
CD1 C:LEU163 3.7 60.1 1.0
CG C:LEU160 3.9 38.7 1.0
C C:GLU159 3.9 47.2 1.0
CD2 C:LEU174 3.9 63.4 1.0
N C:LEU160 4.0 43.6 1.0
O C:GLU159 4.1 47.1 1.0
C14 C:SRE201 4.1 58.8 1.0
C18 C:SRE201 4.1 79.6 1.0
CD1 C:LEU156 4.2 40.4 1.0
CA C:LEU160 4.3 48.9 1.0
CA C:GLU159 4.4 46.0 1.0
CD C:GLU159 4.6 54.0 1.0
C13 C:SRE201 4.6 66.7 1.0
CB C:LEU160 4.7 43.9 1.0
OE1 C:GLU159 4.7 57.2 1.0
CG C:GLU159 4.7 50.0 1.0
O C:LEU156 4.8 38.4 1.0
CG2 C:VAL57 4.9 40.9 1.0
OE2 C:GLU159 4.9 49.5 1.0
CG C:LEU163 5.0 53.0 1.0

Chlorine binding site 6 out of 6 in 8z36

Go back to Chlorine Binding Sites List in 8z36
Chlorine binding site 6 out of 6 in the Crystal Structure of Hoip Pub Domain in Complex with Sertraline 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 Hoip Pub Domain in Complex with Sertraline Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl201

b:73.7
occ:1.00
 CL20 C:SRE201 0.0 73.7 1.0
C15 C:SRE201 1.8 62.1 1.0
C14 C:SRE201 2.7 58.8 1.0
C16 C:SRE201 2.9 64.7 1.0
CL19 C:SRE201 3.3 74.6 1.0
CD1 C:LEU163 3.4 60.1 1.0
CD1 C:LEU178 3.9 53.1 1.0
C17 C:SRE201 4.1 66.9 1.0
C13 C:SRE201 4.1 66.7 1.0
CD2 C:LEU174 4.2 63.4 1.0
CG C:LEU178 4.3 66.7 1.0
CG1 C:VAL57 4.4 36.5 1.0
CD2 C:LEU160 4.5 44.1 1.0
CD2 C:LEU178 4.5 55.7 1.0
O C:LEU174 4.5 54.5 1.0
CB C:LEU174 4.6 56.2 1.0
C18 C:SRE201 4.6 79.6 1.0
CG C:LEU174 4.7 62.3 1.0
CG C:LEU163 4.9 53.0 1.0
CD2 C:LEU69 4.9 37.1 1.0

Reference:

F.Zhong, Y.Zhou, M.Liu, L.Wang, F.Li, J.Zhang, Z.Han, Y.Shi, J.Gao, K.Ruan. Repurposing Tolfenamic Acid to Anchor the Uncharacterized Pocket of the Pub Domain For Proteolysis of the Atypical E3 Ligase Hoip. Acs Chem.Biol. 2024.
ISSN: ESSN 1554-8937
PubMed: 39513479
DOI: 10.1021/ACSCHEMBIO.4C00541
Page generated: Tue Dec 10 19:29:00 2024

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