Atomistry » Chlorine » PDB 4tsq-4u1a » 4tyt
Atomistry »
  Chlorine »
    PDB 4tsq-4u1a »
      4tyt »

Chlorine in PDB 4tyt: Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F

Enzymatic activity of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F

All present enzymatic activity of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F, PDB code: 4tyt was solved by J.Brem, S.S.Van Berkel, M.A.Mcdonough, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.05 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 53.079, 61.358, 69.416, 90.00, 93.00, 90.00
R / Rfree (%) 15 / 20.1

Other elements in 4tyt:

The structure of Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F (pdb code 4tyt). 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 Bcii Metallo-Beta-Lactamase in Complex with ML302F, PDB code: 4tyt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4tyt

Go back to Chlorine Binding Sites List in 4tyt
Chlorine binding site 1 out of 6 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F


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 Bcii Metallo-Beta-Lactamase in Complex with ML302F within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:30.3
occ:0.30
 CL1 A:S3C303 0.0 30.3 0.3
CL2 A:S3C303 0.3 30.5 0.7
C10 A:S3C303 1.5 32.4 0.7
C2 A:S3C303 1.7 32.1 0.3
C12 A:S3C303 2.5 34.4 0.7
C3 A:S3C303 2.5 27.9 0.7
C3 A:S3C303 2.7 30.3 0.3
C15 A:S3C303 2.7 30.8 0.3
CL3 A:S3C303 2.9 29.9 0.7
C4 A:S3C303 2.9 28.2 0.7
C4 A:S3C303 3.0 29.7 0.3
S9 A:S3C303 3.3 27.0 0.3
O A:HOH646 3.3 45.3 1.0
C5 A:S3C303 3.3 29.4 0.7
S9 A:S3C303 3.3 17.5 0.7
C5 A:S3C303 3.4 30.5 0.3
CZ3 A:TRP89 3.5 30.3 1.0
CH2 A:TRP89 3.7 25.6 1.0
C14 A:S3C303 3.8 26.2 0.7
C2 A:S3C303 3.8 27.0 0.7
O A:HOH652 3.9 43.5 1.0
C10 A:S3C303 4.0 27.8 0.3
C14 A:S3C303 4.0 26.4 0.3
C15 A:S3C303 4.3 27.1 0.7
CG A:ASP120 4.4 25.1 1.0
OD2 A:ASP120 4.4 18.8 1.0
C6 A:S3C303 4.5 32.7 0.7
C12 A:S3C303 4.5 26.4 0.3
C6 A:S3C303 4.5 31.9 0.3
CB A:ASP120 4.6 21.2 1.0
OD1 A:ASP120 4.7 18.8 1.0
CE3 A:TRP89 4.7 25.5 1.0
ZN A:ZN301 4.8 21.0 1.0
CZ2 A:TRP89 4.9 25.1 1.0

Chlorine binding site 2 out of 6 in 4tyt

Go back to Chlorine Binding Sites List in 4tyt
Chlorine binding site 2 out of 6 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F


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 Bcii Metallo-Beta-Lactamase in Complex with ML302F within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:26.3
occ:0.70
 CL1 A:S3C303 0.0 26.3 0.7
CL2 A:S3C303 0.3 25.0 0.3
C10 A:S3C303 1.5 27.8 0.3
C2 A:S3C303 1.7 27.0 0.7
C12 A:S3C303 2.5 26.4 0.3
C3 A:S3C303 2.5 30.3 0.3
C3 A:S3C303 2.7 27.9 0.7
C15 A:S3C303 2.7 27.1 0.7
CL3 A:S3C303 3.0 29.6 0.3
C4 A:S3C303 3.0 29.7 0.3
C4 A:S3C303 3.1 28.2 0.7
CE1 A:HIS118 3.3 17.8 1.0
O A:HOH512 3.4 20.4 1.0
OD1 A:ASN210 3.4 33.8 1.0
CB A:ASN210 3.5 35.3 1.0
O A:ASN210 3.6 19.4 1.0
CG A:ASN210 3.7 38.2 1.0
C5 A:S3C303 3.7 30.5 0.3
C14 A:S3C303 3.8 26.4 0.3
C2 A:S3C303 3.8 32.1 0.3
ND1 A:HIS118 3.8 14.6 1.0
C5 A:S3C303 3.9 29.4 0.7
NE2 A:HIS118 3.9 15.4 1.0
CE1 A:HIS179 4.0 15.3 1.0
C10 A:S3C303 4.0 32.4 0.7
C14 A:S3C303 4.0 26.2 0.7
C15 A:S3C303 4.3 30.8 0.3
C A:ASN210 4.3 18.6 1.0
NE2 A:HIS179 4.5 12.2 1.0
CA A:ASN210 4.5 21.4 1.0
C12 A:S3C303 4.5 34.4 0.7
ZN A:ZN302 4.5 15.5 1.0
S9 A:S3C303 4.6 27.0 0.3
CG A:HIS118 4.6 18.9 1.0
ND2 A:ASN210 4.7 40.5 1.0
CD2 A:HIS118 4.7 17.3 1.0
O A:HOH652 4.7 43.5 1.0
C6 A:S3C303 4.7 31.9 0.3
S9 A:S3C303 4.7 17.5 0.7
O A:HOH534 4.7 36.0 1.0
O7 A:S3C303 4.8 31.9 0.3
C6 A:S3C303 4.8 32.7 0.7
OD2 A:ASP213 4.8 20.2 1.0
O7 A:S3C303 4.8 31.7 0.7
ND1 A:HIS179 5.0 11.8 1.0

Chlorine binding site 3 out of 6 in 4tyt

Go back to Chlorine Binding Sites List in 4tyt
Chlorine binding site 3 out of 6 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F


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 Bcii Metallo-Beta-Lactamase in Complex with ML302F within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:25.0
occ:0.30
 CL2 A:S3C303 0.0 25.0 0.3
CL1 A:S3C303 0.3 26.3 0.7
C10 A:S3C303 1.7 27.8 0.3
C2 A:S3C303 2.0 27.0 0.7
C12 A:S3C303 2.7 26.4 0.3
C3 A:S3C303 2.7 30.3 0.3
C3 A:S3C303 2.9 27.9 0.7
C15 A:S3C303 3.0 27.1 0.7
C4 A:S3C303 3.1 29.7 0.3
CL3 A:S3C303 3.1 29.6 0.3
C4 A:S3C303 3.1 28.2 0.7
O A:HOH512 3.2 20.4 1.0
CE1 A:HIS118 3.3 17.8 1.0
OD1 A:ASN210 3.4 33.8 1.0
O A:ASN210 3.4 19.4 1.0
CB A:ASN210 3.5 35.3 1.0
CG A:ASN210 3.7 38.2 1.0
C5 A:S3C303 3.8 30.5 0.3
CE1 A:HIS179 3.8 15.3 1.0
ND1 A:HIS118 3.8 14.6 1.0
C5 A:S3C303 3.9 29.4 0.7
NE2 A:HIS118 3.9 15.4 1.0
C2 A:S3C303 4.0 32.1 0.3
C14 A:S3C303 4.0 26.4 0.3
C A:ASN210 4.1 18.6 1.0
C10 A:S3C303 4.2 32.4 0.7
C14 A:S3C303 4.2 26.2 0.7
NE2 A:HIS179 4.4 12.2 1.0
CA A:ASN210 4.4 21.4 1.0
ZN A:ZN302 4.5 15.5 1.0
C15 A:S3C303 4.5 30.8 0.3
S9 A:S3C303 4.6 27.0 0.3
C6 A:S3C303 4.7 31.9 0.3
O7 A:S3C303 4.7 31.9 0.3
O A:HOH534 4.7 36.0 1.0
ND2 A:ASN210 4.7 40.5 1.0
C12 A:S3C303 4.7 34.4 0.7
CG A:HIS118 4.7 18.9 1.0
C6 A:S3C303 4.7 32.7 0.7
O7 A:S3C303 4.8 31.7 0.7
CD2 A:HIS118 4.8 17.3 1.0
ND1 A:HIS179 4.8 11.8 1.0
S9 A:S3C303 4.8 17.5 0.7
OD2 A:ASP213 4.8 20.2 1.0
O A:HOH652 4.9 43.5 1.0
N A:ASN210 5.0 25.0 1.0

Chlorine binding site 4 out of 6 in 4tyt

Go back to Chlorine Binding Sites List in 4tyt
Chlorine binding site 4 out of 6 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F


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 Bcii Metallo-Beta-Lactamase in Complex with ML302F within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:30.5
occ:0.70
 CL2 A:S3C303 0.0 30.5 0.7
CL1 A:S3C303 0.3 30.3 0.3
C10 A:S3C303 1.7 32.4 0.7
C2 A:S3C303 2.0 32.1 0.3
C3 A:S3C303 2.7 27.9 0.7
C12 A:S3C303 2.7 34.4 0.7
C3 A:S3C303 2.9 30.3 0.3
C4 A:S3C303 3.0 28.2 0.7
C15 A:S3C303 3.0 30.8 0.3
C4 A:S3C303 3.0 29.7 0.3
CL3 A:S3C303 3.1 29.9 0.7
S9 A:S3C303 3.1 27.0 0.3
S9 A:S3C303 3.2 17.5 0.7
C5 A:S3C303 3.2 29.4 0.7
C5 A:S3C303 3.3 30.5 0.3
CZ3 A:TRP89 3.4 30.3 1.0
CH2 A:TRP89 3.5 25.6 1.0
O A:HOH646 3.6 45.3 1.0
C2 A:S3C303 4.0 27.0 0.7
C14 A:S3C303 4.0 26.2 0.7
CG A:ASP120 4.1 25.1 1.0
O A:HOH652 4.2 43.5 1.0
C10 A:S3C303 4.2 27.8 0.3
OD2 A:ASP120 4.2 18.8 1.0
C14 A:S3C303 4.3 26.4 0.3
CB A:ASP120 4.3 21.2 1.0
C6 A:S3C303 4.3 32.7 0.7
OD1 A:ASP120 4.4 18.8 1.0
C6 A:S3C303 4.4 31.9 0.3
ZN A:ZN301 4.5 21.0 1.0
C15 A:S3C303 4.5 27.1 0.7
CE3 A:TRP89 4.6 25.5 1.0
CZ2 A:TRP89 4.7 25.1 1.0
CE1 A:HIS240 4.7 17.2 1.0
C12 A:S3C303 4.8 26.4 0.3
NE2 A:HIS240 4.8 17.7 1.0
O7 A:S3C303 4.9 31.7 0.7
O8 A:S3C303 5.0 32.4 0.3
N A:ASP120 5.0 18.0 1.0

Chlorine binding site 5 out of 6 in 4tyt

Go back to Chlorine Binding Sites List in 4tyt
Chlorine binding site 5 out of 6 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F


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 Bcii Metallo-Beta-Lactamase in Complex with ML302F within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:29.6
occ:0.30
 CL3 A:S3C303 0.0 29.6 0.3
C12 A:S3C303 1.7 26.4 0.3
C15 A:S3C303 2.0 27.1 0.7
C14 A:S3C303 2.7 26.4 0.3
C10 A:S3C303 2.7 27.8 0.3
C2 A:S3C303 2.8 27.0 0.7
CL1 A:S3C303 3.0 26.3 0.7
OD2 A:ASP213 3.1 20.2 1.0
C14 A:S3C303 3.1 26.2 0.7
NE2 A:HIS118 3.1 15.4 1.0
CL2 A:S3C303 3.1 25.0 0.3
CE1 A:HIS118 3.6 17.8 1.0
CD2 A:HIS118 3.6 17.3 1.0
C15 A:S3C303 4.0 30.8 0.3
C3 A:S3C303 4.0 30.3 0.3
CG A:ASP213 4.0 18.5 1.0
C3 A:S3C303 4.1 27.9 0.7
OD1 A:ASN210 4.3 33.8 1.0
ND1 A:HIS118 4.3 14.6 1.0
C12 A:S3C303 4.3 34.4 0.7
CG A:HIS118 4.4 18.9 1.0
C2 A:S3C303 4.5 32.1 0.3
OD1 A:ASP213 4.7 16.8 1.0
C10 A:S3C303 4.8 32.4 0.7
CG A:ASN210 4.8 38.2 1.0
CB A:ASP213 4.8 17.4 1.0

Chlorine binding site 6 out of 6 in 4tyt

Go back to Chlorine Binding Sites List in 4tyt
Chlorine binding site 6 out of 6 in the Crystal Structure of Bcii Metallo-Beta-Lactamase in Complex with ML302F


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 Bcii Metallo-Beta-Lactamase in Complex with ML302F within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:29.9
occ:0.70
 CL3 A:S3C303 0.0 29.9 0.7
C12 A:S3C303 1.7 34.4 0.7
C15 A:S3C303 2.0 30.8 0.3
C10 A:S3C303 2.7 32.4 0.7
C14 A:S3C303 2.7 26.2 0.7
C2 A:S3C303 2.8 32.1 0.3
CL1 A:S3C303 2.9 30.3 0.3
CL2 A:S3C303 3.1 30.5 0.7
C14 A:S3C303 3.1 26.4 0.3
O A:HOH646 3.6 45.3 1.0
CB A:ALA119 3.8 27.8 1.0
CZ3 A:TRP89 3.8 30.3 1.0
C3 A:S3C303 4.0 27.9 0.7
C15 A:S3C303 4.0 27.1 0.7
O A:HOH564 4.0 31.6 1.0
C3 A:S3C303 4.1 30.3 0.3
N A:ALA119 4.2 18.2 1.0
N A:ASP120 4.3 18.0 1.0
C12 A:S3C303 4.3 26.4 0.3
CE3 A:TRP89 4.4 25.5 1.0
CA A:ALA119 4.4 18.9 1.0
C2 A:S3C303 4.5 27.0 0.7
C10 A:S3C303 4.7 27.8 0.3
C A:ALA119 4.8 20.0 1.0
CH2 A:TRP89 4.8 25.6 1.0
CB A:HIS118 4.9 19.0 1.0
OD2 A:ASP120 5.0 18.8 1.0

Reference:

J.Brem, S.S.Van Berkel, W.Aik, A.M.Rydzik, M.B.Avison, I.Pettinati, K.-D.Umland, A.Kawamura, J.Spencer, T.D.W.Claridge, M.A.Mcdonough, C.J.Schofield. Rhodanine Hydrolysis Leads to Potent Thioenolate Mediated Metallo-Beta-Lactamase Inhibition Nat.Chem. 2014.
ISSN: ESSN 1755-4349
DOI: 10.1038/NCHEM.2110
Page generated: Fri Jul 26 01:57:45 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy