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Chlorine in PDB 4r23: Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin

Enzymatic activity of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin

All present enzymatic activity of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin:
2.4.1.129;

Protein crystallography data

The structure of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin, PDB code: 4r23 was solved by E.V.Filippova, G.Minasov, O.Kiryukhina, S.Clancy, A.Joachimiak, W.F.Anderson, Midwest Center For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 67.611, 69.882, 114.251, 90.00, 96.87, 90.00
R / Rfree (%) 15.5 / 19.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin (pdb code 4r23). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin, PDB code: 4r23:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4r23

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Chlorine binding site 1 out of 4 in the Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:0.9
occ:1.00
 CL1 A:DXU1001 0.0 0.9 1.0
C29 A:DXU1001 1.8 0.3 1.0
C30 A:DXU1001 2.8 0.5 1.0
C28 A:DXU1001 2.9 96.5 1.0
NE2 A:HIS718 2.9 66.0 1.0
C26 A:DXU1001 3.0 85.8 1.0
O21 A:DXU1001 3.1 53.4 1.0
N25 A:DXU1001 3.3 88.5 1.0
CE1 A:HIS718 3.6 66.4 1.0
CD2 A:HIS718 3.7 68.7 1.0
C21 A:DXU1001 3.7 70.2 1.0
O24 A:DXU1001 3.8 83.5 1.0
C22 A:DXU1001 3.8 82.6 1.0
ND2 A:ASN739 3.9 35.6 1.0
C31 A:DXU1001 4.1 0.0 1.0
C33 A:DXU1001 4.2 0.1 1.0
C23 A:DXU1001 4.4 80.0 1.0
O A:HIS718 4.5 35.1 1.0
CH2 A:TRP791 4.5 46.6 1.0
ND1 A:HIS718 4.5 68.6 1.0
CG A:HIS718 4.6 59.8 1.0
C32 A:DXU1001 4.7 0.5 1.0
CZ3 A:TRP791 4.7 50.6 1.0
O A:HOH1222 4.7 54.1 1.0
C27 A:DXU1001 4.9 75.0 1.0
N2 A:DXU1001 4.9 54.8 1.0

Chlorine binding site 2 out of 4 in 4r23

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Chlorine binding site 2 out of 4 in the Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:0.5
occ:1.00
 CL2 A:DXU1001 0.0 0.5 1.0
C33 A:DXU1001 1.8 0.1 1.0
O A:THR893 2.7 41.0 1.0
C32 A:DXU1001 2.7 0.5 1.0
C28 A:DXU1001 2.8 96.5 1.0
C26 A:DXU1001 3.3 85.8 1.0
CA A:GLY681 3.3 28.6 1.0
C22 A:DXU1001 3.5 82.6 1.0
CD2 A:LEU796 3.5 53.5 1.0
CA A:ALA894 3.5 40.7 1.0
C A:THR893 3.7 38.3 1.0
N2 A:DXU1001 3.7 54.8 1.0
CG A:LEU796 3.8 52.3 1.0
CB A:ALA894 3.9 42.1 1.0
O1 A:DXU1001 3.9 35.7 1.0
C21 A:DXU1001 4.0 70.2 1.0
C31 A:DXU1001 4.0 0.0 1.0
N A:ALA894 4.1 37.3 1.0
C29 A:DXU1001 4.2 0.3 1.0
N25 A:DXU1001 4.2 88.5 1.0
C1 A:DXU1001 4.2 50.8 1.0
C A:GLY681 4.3 27.9 1.0
N A:GLY681 4.3 27.4 1.0
N A:SER682 4.4 27.6 1.0
C30 A:DXU1001 4.6 0.5 1.0
N A:ASP895 4.6 56.7 1.0
C2 A:DXU1001 4.6 53.8 1.0
O A:CYS794 4.6 29.4 1.0
C A:ALA894 4.6 48.1 1.0
C23 A:DXU1001 4.7 80.0 1.0
CB A:LEU796 4.8 36.7 1.0
CD1 A:LEU796 4.9 54.3 1.0
O A:GLY795 4.9 28.0 1.0
O21 A:DXU1001 4.9 53.4 1.0
N A:THR893 5.0 30.3 1.0
CA A:THR893 5.0 33.9 1.0

Chlorine binding site 3 out of 4 in 4r23

Go back to Chlorine Binding Sites List in 4r23
Chlorine binding site 3 out of 4 in the Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:87.1
occ:1.00
 CL1 B:DXU1001 0.0 87.1 1.0
C29 B:DXU1001 1.8 95.3 1.0
C30 B:DXU1001 2.8 95.4 1.0
C28 B:DXU1001 2.9 90.3 1.0
NE2 B:HIS718 3.0 69.2 1.0
C26 B:DXU1001 3.0 81.2 1.0
O21 B:DXU1001 3.2 56.5 1.0
N25 B:DXU1001 3.3 81.8 1.0
CD2 B:HIS718 3.6 68.5 1.0
CE1 B:HIS718 3.8 70.2 1.0
C21 B:DXU1001 3.8 70.3 1.0
ND2 B:ASN739 3.8 38.9 1.0
O24 B:DXU1001 3.9 82.7 1.0
C22 B:DXU1001 3.9 80.3 1.0
C31 B:DXU1001 4.1 94.7 1.0
C33 B:DXU1001 4.2 94.1 1.0
O B:HIS718 4.2 42.3 1.0
O B:HOH1290 4.3 58.0 1.0
CH2 B:TRP791 4.4 53.4 1.0
C23 B:DXU1001 4.5 76.0 1.0
CG B:HIS718 4.6 62.1 1.0
CZ3 B:TRP791 4.6 53.7 1.0
ND1 B:HIS718 4.6 69.0 1.0
C32 B:DXU1001 4.7 91.5 1.0
N2 B:DXU1001 5.0 54.3 1.0
CG B:ASN739 5.0 36.5 1.0

Chlorine binding site 4 out of 4 in 4r23

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Chlorine binding site 4 out of 4 in the Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:0.9
occ:1.00
 CL2 B:DXU1001 0.0 0.9 1.0
C33 B:DXU1001 1.8 94.1 1.0
C32 B:DXU1001 2.7 91.5 1.0
C28 B:DXU1001 2.9 90.3 1.0
O B:THR893 2.9 43.3 1.0
CA B:GLY681 3.2 32.0 1.0
C26 B:DXU1001 3.3 81.2 1.0
C22 B:DXU1001 3.5 80.3 1.0
O B:HOH1289 3.7 58.1 1.0
N2 B:DXU1001 3.7 54.3 1.0
O1 B:DXU1001 3.8 36.0 1.0
CA B:ALA894 3.8 40.5 1.0
C B:THR893 3.9 40.1 1.0
CD1 B:LEU796 4.0 61.3 1.0
C31 B:DXU1001 4.0 94.7 1.0
C21 B:DXU1001 4.0 70.3 1.0
C1 B:DXU1001 4.1 49.9 1.0
CB B:ALA894 4.1 39.4 1.0
C B:GLY681 4.1 31.6 1.0
C29 B:DXU1001 4.2 95.3 1.0
N B:SER682 4.2 30.3 1.0
N B:GLY681 4.3 32.1 1.0
N25 B:DXU1001 4.3 81.8 1.0
N B:ALA894 4.3 37.8 1.0
O B:CYS794 4.5 32.6 1.0
C30 B:DXU1001 4.6 95.4 1.0
C2 B:DXU1001 4.6 51.6 1.0
C23 B:DXU1001 4.7 76.0 1.0
CB B:LEU796 4.8 42.3 1.0
O21 B:DXU1001 4.9 56.5 1.0
O B:GLY795 4.9 29.4 1.0

Reference:

E.V.Filippova, G.Minasov, O.Kiryukhina, S.Clancy, A.Joachimiak, W.F.Anderson. Structure of A Putative Peptidoglycan Glycosyltransferase From Atopobium Parvulum in Complex with Dicloxacillin To Be Published.
Page generated: Fri Jul 26 01:01:39 2024

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