Chlorine in PDB 8a1z: Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea

Enzymatic activity of Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea

All present enzymatic activity of Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea:
3.1.3.3;

Protein crystallography data

The structure of Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea, PDB code: 8a1z was solved by M.Haufroid, J.Wouters, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.59 / 2.28
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 68.6, 107.7, 132.6, 90, 90, 90
R / Rfree (%) 20.6 / 24.6

Other elements in 8a1z:

The structure of Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea (pdb code 8a1z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea, PDB code: 8a1z:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 8a1z

Go back to Chlorine Binding Sites List in 8a1z
Chlorine binding site 1 out of 3 in the Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea


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 Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:68.8
occ:0.54
 CL1 A:KVU502 0.0 68.8 0.5
C07 A:KVU502 1.7 61.9 0.5
C09 A:KVU502 2.6 61.9 0.5
H091 A:KVU502 2.7 74.5 0.5
C06 A:KVU502 2.7 62.6 0.5
CE1 A:PHE225 3.0 63.9 1.0
NH2 A:ARG232 3.2 60.3 1.0
N05 A:KVU502 3.3 59.6 0.5
CE A:MET219 3.3 70.9 1.0
H051 A:KVU502 3.5 71.8 0.5
NH1 A:ARG232 3.5 64.6 1.0
CD1 A:PHE225 3.6 59.3 1.0
CZ A:ARG232 3.8 62.7 1.0
C10 A:KVU502 3.9 61.5 0.5
SD A:MET219 3.9 70.0 1.0
C13 A:KVU502 4.0 62.7 0.5
CZ A:PHE225 4.1 62.9 1.0
ND2 A:ASN346 4.1 61.6 1.0
C03 A:KVU502 4.1 60.8 0.5
O A:HOH603 4.3 49.0 1.0
CG A:ASN346 4.4 64.0 1.0
C12 A:KVU502 4.5 59.0 0.5
O04 A:KVU502 4.6 57.3 0.5
CB A:ASN346 4.8 59.3 1.0
CG A:MET219 4.8 71.2 1.0
OD1 A:ASN346 4.8 66.0 1.0
CG2 A:THR215 4.8 69.0 1.0
H131 A:KVU502 4.9 75.6 0.5
N02 A:KVU502 4.9 60.0 0.5
CG A:PHE225 5.0 64.0 1.0
CB A:ALA218 5.0 74.5 1.0
OE1 A:GLU196 5.0 60.5 1.0
H021 A:KVU502 5.0 72.4 0.5

Chlorine binding site 2 out of 3 in 8a1z

Go back to Chlorine Binding Sites List in 8a1z
Chlorine binding site 2 out of 3 in the Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea


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 Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:76.3
occ:0.54
 CL2 A:KVU502 0.0 76.3 0.5
C10 A:KVU502 1.7 61.5 0.5
C09 A:KVU502 2.7 61.9 0.5
C12 A:KVU502 2.7 59.0 0.5
H091 A:KVU502 2.8 74.5 0.5
H121 A:KVU502 2.9 71.2 0.5
CZ A:PHE278 3.0 60.2 1.0
CD1 A:LEU229 3.2 58.4 1.0
O A:GLY276 3.2 61.6 1.0
CE2 A:PHE278 3.4 58.1 1.0
CA A:GLY277 3.5 59.0 1.0
CE1 A:PHE278 3.6 55.9 1.0
C A:GLY276 3.8 61.5 1.0
N A:GLY277 3.8 63.2 1.0
C07 A:KVU502 4.0 61.9 0.5
C13 A:KVU502 4.0 62.7 0.5
CB A:ILE198 4.2 55.7 1.0
CD2 A:PHE278 4.4 58.0 1.0
C A:GLY277 4.5 59.4 1.0
CD1 A:PHE278 4.5 57.3 1.0
C06 A:KVU502 4.5 62.6 0.5
CG A:LEU229 4.6 58.7 1.0
CG2 A:ILE198 4.7 60.0 1.0
CD1 A:ILE198 4.7 60.3 1.0
CG1 A:ILE198 4.7 60.6 1.0
CG A:PHE278 4.8 58.0 1.0
H131 A:KVU502 4.8 75.6 0.5
CA A:GLY276 4.9 60.3 1.0
CD2 A:LEU229 5.0 65.1 1.0
O A:GLY277 5.0 57.7 1.0

Chlorine binding site 3 out of 3 in 8a1z

Go back to Chlorine Binding Sites List in 8a1z
Chlorine binding site 3 out of 3 in the Crystal Structure of Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea


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 Phosphoserine Phosphatase Serb From Mycobacterium Avium in Complex with 1-(2,4-Dichlorophenyl)-3-Hydroxyurea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:62.8
occ:1.00
 N A:ARG280 3.2 63.5 1.0
NH1 A:ARG280 3.2 67.3 1.0
N A:LEU299 3.3 61.5 1.0
CB A:ARG280 3.3 61.3 1.0
CB A:PHE278 3.5 57.0 1.0
N A:ARG279 3.6 59.3 1.0
C A:PHE278 3.7 61.7 1.0
CG A:ARG280 3.7 61.9 1.0
CA A:ARG280 3.9 63.8 1.0
CA A:PHE278 3.9 62.1 1.0
CB A:LEU299 3.9 60.9 1.0
CA A:GLU298 3.9 65.6 1.0
CD A:ARG280 3.9 66.6 1.0
CG A:LEU299 4.0 58.8 1.0
CD1 A:LEU299 4.1 58.8 1.0
C A:GLU298 4.1 64.8 1.0
O A:ASN297 4.2 59.6 1.0
C A:ARG279 4.2 65.4 1.0
CA A:LEU299 4.2 65.5 1.0
CZ A:ARG280 4.2 71.4 1.0
CA A:ARG279 4.3 61.7 1.0
O A:PHE278 4.4 58.7 1.0
CG A:GLU298 4.5 68.6 1.0
NE A:ARG280 4.5 66.7 1.0
CB A:ARG279 4.5 66.9 1.0
CG A:PHE278 4.6 58.0 1.0
O A:LEU299 4.8 69.4 1.0
CB A:GLU298 4.8 66.1 1.0
N A:GLU298 4.8 66.9 1.0
CD1 A:PHE278 4.9 57.3 1.0
C A:ASN297 4.9 61.3 1.0
C A:ARG280 4.9 66.8 1.0
N A:ILE281 5.0 65.7 1.0

Reference:

M.Haufroid, A.N.Volkov, J.Wouters. Targeting the Phosphoserine Phosphatase MTSERB2 For Tuberculosis Drug Discovery, An Hybrid Knowledge Based /Fragment Based Approach. Eur.J.Med.Chem. V. 245 14935 2022.
ISSN: ISSN 0223-5234
PubMed: 36403421
DOI: 10.1016/J.EJMECH.2022.114935
Page generated: Tue Apr 4 22:28:21 2023

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