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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 11 21:52:24 2025

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