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Chlorine in PDB 3lce: Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic

Enzymatic activity of Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic

All present enzymatic activity of Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic, PDB code: 3lce was solved by M.Gretes, N.C.J.Strynadka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 102.06 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 65.700, 82.544, 102.360, 90.00, 94.63, 90.00
R / Rfree (%) 17.8 / 23.3

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic (pdb code 3lce). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic, PDB code: 3lce:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3lce

Go back to Chlorine Binding Sites List in 3lce
Chlorine binding site 1 out of 4 in the Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic


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 Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl269

b:43.5
occ:0.60
 CLAG A:LCE269 0.0 43.5 0.6
CAT A:LCE269 1.7 30.9 0.6
CG2 A:VAL117 2.5 15.1 1.0
CAU A:LCE269 2.6 24.8 0.6
OG A:SER67 2.8 14.7 0.6
CAQ A:LCE269 2.8 32.5 0.6
CLAH A:LCE269 2.9 46.1 0.6
OQ2 A:KCX70 3.1 14.5 1.0
OG A:SER67 3.2 9.1 0.2
OAF A:LCE269 3.4 9.7 0.6
CAS A:LCE269 3.6 25.4 0.6
CD2 A:LEU155 3.6 11.1 1.0
CX A:KCX70 3.9 12.8 1.0
O A:HOH528 4.0 33.8 1.0
CB A:VAL117 4.0 12.1 1.0
NZ A:KCX70 4.0 12.4 1.0
CB A:SER67 4.2 7.8 0.6
SAM A:LCE269 4.3 37.8 0.6
CB A:SER67 4.3 10.2 0.2
O A:HOH334 4.3 37.4 1.0
CG1 A:VAL117 4.5 13.1 1.0
O A:PHE208 4.6 15.2 1.0
CAR A:LCE269 4.7 30.7 0.6
N A:SER67 4.7 6.6 0.6
O A:SER115 4.8 10.6 1.0
N A:SER67 4.8 11.6 0.2
CA A:SER67 4.8 7.9 0.6
CA A:SER67 4.9 10.5 0.2
OQ1 A:KCX70 4.9 11.8 1.0
CA A:VAL117 4.9 11.7 1.0

Chlorine binding site 2 out of 4 in 3lce

Go back to Chlorine Binding Sites List in 3lce
Chlorine binding site 2 out of 4 in the Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic


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 Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl269

b:46.1
occ:0.60
 CLAH A:LCE269 0.0 46.1 0.6
CAT A:LCE269 1.8 30.9 0.6
O A:PHE208 2.3 15.2 1.0
O A:HOH334 2.4 37.4 1.0
CAQ A:LCE269 2.6 32.5 0.6
SAM A:LCE269 2.7 37.8 0.6
OAF A:LCE269 2.8 9.7 0.6
CAU A:LCE269 2.9 24.8 0.6
CLAG A:LCE269 2.9 43.5 0.6
CAS A:LCE269 3.2 25.4 0.6
CAR A:LCE269 3.3 30.7 0.6
C A:PHE208 3.4 15.1 1.0
CAP A:LCE269 3.6 34.0 0.6
CB A:PHE208 3.9 14.6 1.0
CA A:PHE208 4.1 14.0 1.0
OG A:SER67 4.2 14.7 0.6
CD2 A:PHE208 4.2 17.7 1.0
N A:PHE208 4.2 13.9 1.0
CG A:PHE208 4.4 13.9 1.0
N A:SER209 4.5 16.1 1.0
CA A:SER209 4.7 17.4 1.0
CAN A:LCE269 4.7 23.7 0.6
OG A:SER67 4.8 9.1 0.2
C A:SER209 4.9 17.4 1.0
OAK A:LCE269 4.9 35.6 0.6
O A:HOH528 5.0 33.8 1.0

Chlorine binding site 3 out of 4 in 3lce

Go back to Chlorine Binding Sites List in 3lce
Chlorine binding site 3 out of 4 in the Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic


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 Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl270

b:41.3
occ:0.60
 CLAG B:LCE270 0.0 41.3 0.6
CAT B:LCE270 1.7 31.7 0.6
CG2 B:VAL117 2.4 12.2 1.0
CAQ B:LCE270 2.6 33.8 0.6
CAU B:LCE270 2.7 25.9 0.6
OG B:SER67 2.8 18.4 0.6
CLAH B:LCE270 2.9 43.5 0.6
OG B:SER67 3.0 9.6 0.4
CAS B:LCE270 3.4 26.5 0.6
OQ2 B:KCX70 3.4 14.6 1.0
OAF B:LCE270 3.6 12.9 0.6
CB B:VAL117 3.9 11.0 1.0
SAM B:LCE270 4.0 36.4 0.6
NZ B:KCX70 4.1 12.9 1.0
CX B:KCX70 4.1 15.1 1.0
O B:SER115 4.1 10.4 1.0
O B:HOH826 4.1 31.9 1.0
CB B:SER67 4.3 13.4 0.6
CD2 B:LEU155 4.3 17.4 1.0
CB B:SER67 4.3 10.1 0.4
CG1 B:VAL117 4.6 12.3 1.0
CH2 B:TRP102 4.6 17.0 1.0
CZ2 B:TRP102 4.6 16.3 1.0
CAR B:LCE270 4.6 32.4 0.6
CA B:VAL117 4.8 11.3 1.0
N B:VAL117 4.8 11.0 1.0
N B:SER67 4.9 13.2 0.6
CB B:SER115 4.9 12.6 1.0
CA B:SER67 4.9 14.0 0.6
O B:PHE208 4.9 12.7 1.0

Chlorine binding site 4 out of 4 in 3lce

Go back to Chlorine Binding Sites List in 3lce
Chlorine binding site 4 out of 4 in the Crystal Structure of Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic


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 Oxa-10 Beta-Lactamase Covalently Bound to Cyclobutanone Beta-Lactam Mimic within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl270

b:43.5
occ:0.60
 CLAH B:LCE270 0.0 43.5 0.6
CAT B:LCE270 1.8 31.7 0.6
O B:PHE208 2.2 12.7 1.0
OAF B:LCE270 2.6 12.9 0.6
CAU B:LCE270 2.8 25.9 0.6
CAQ B:LCE270 2.8 33.8 0.6
CLAG B:LCE270 2.9 41.3 0.6
SAM B:LCE270 3.0 36.4 0.6
CAS B:LCE270 3.4 26.5 0.6
C B:PHE208 3.4 12.6 1.0
CAR B:LCE270 3.6 32.4 0.6
CAP B:LCE270 3.9 35.3 0.6
OG B:SER67 4.0 18.4 0.6
N B:PHE208 4.1 13.0 1.0
CA B:PHE208 4.1 13.3 1.0
CB B:PHE208 4.1 12.6 1.0
CD2 B:PHE208 4.3 15.9 1.0
OG B:SER67 4.4 9.6 0.4
N B:SER209 4.4 12.8 1.0
CG B:PHE208 4.5 13.9 1.0
CA B:SER209 4.6 13.7 1.0
O B:HOH826 4.8 31.9 1.0
C B:SER209 4.8 14.2 1.0
CB B:ALA66 4.8 12.2 1.0
O B:HOH800 5.0 37.4 1.0
CAN B:LCE270 5.0 29.1 0.6

Reference:

J.W.Johnson, M.Gretes, V.J.Goodfellow, L.Marrone, M.L.Heynen, N.C.Strynadka, G.I.Dmitrienko. Cyclobutanone Analogues of Beta-Lactams Revisited: Insights Into Conformational Requirements For Inhibition of Serine- and Metallo-Beta-Lactamases. J.Am.Chem.Soc. V. 132 2558 2010.
ISSN: ISSN 0002-7863
PubMed: 20141132
DOI: 10.1021/JA9086374
Page generated: Sat Jul 20 23:24:35 2024

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