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Chlorine in PDB 7rlr: Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630

Enzymatic activity of Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630

All present enzymatic activity of Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630, PDB code: 7rlr was solved by G.Minasov, L.Shuvalova, I.Dubrovska, M.Rosas-Lemus, R.Jedrzejczak, K.J.F.Satchell, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.71 / 1.88
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 85.534, 93.621, 138.067, 90, 90, 90
R / Rfree (%) 16.8 / 19.8

Other elements in 7rlr:

The structure of Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 (pdb code 7rlr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630, PDB code: 7rlr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 7rlr

Go back to Chlorine Binding Sites List in 7rlr
Chlorine binding site 1 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


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 K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:16.1
occ:0.35
 C A:ACT303 0.4 16.9 0.7
OXT A:ACT303 1.2 14.5 0.7
CH3 A:ACT303 1.4 16.9 0.7
O A:ACT303 1.5 20.0 0.7
OG A:SER80 3.3 18.7 1.0
NE1 A:TRP177 3.6 17.6 1.0
CB A:SER80 3.8 17.7 1.0
O A:HOH413 4.0 22.2 1.0
CG2 A:VAL130 4.0 23.2 1.0
CA A:SER80 4.1 17.8 1.0
CA A:VAL130 4.1 20.8 1.0
CD2 A:TYR133 4.2 21.4 1.0
CB A:TYR133 4.2 21.0 1.0
N A:VAL130 4.4 21.8 1.0
CE2 A:TRP177 4.4 18.0 1.0
O A:SER128 4.4 21.7 1.0
CG A:TYR133 4.4 20.4 1.0
CZ2 A:TRP177 4.5 19.5 1.0
C A:CYS129 4.5 21.4 1.0
C A:SER128 4.6 21.9 1.0
O A:CYS129 4.6 20.9 1.0
CD1 A:TRP177 4.6 17.5 1.0
CB A:VAL130 4.6 22.4 1.0
CB A:ALA83 4.7 21.4 1.0
O A:SER80 4.7 18.6 1.0
CA A:SER128 4.9 23.1 1.0
C A:SER80 4.9 17.7 1.0
N A:CYS129 4.9 22.0 1.0

Chlorine binding site 2 out of 7 in 7rlr

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Chlorine binding site 2 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


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 K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:36.1
occ:0.70
 CL A:CL302 0.0 36.1 0.7
CL A:CL302 1.5 22.9 0.3
O A:HOH556 2.9 26.5 1.0
N A:ASP42 3.0 27.1 1.0
O A:ASP42 3.4 24.6 1.0
CB A:VAL41 3.5 27.0 1.0
CA A:VAL41 3.8 27.6 1.0
C A:VAL41 3.9 27.2 1.0
CA A:ASP42 4.0 26.9 1.0
C A:ASP42 4.0 25.1 1.0
CG1 A:VAL41 4.2 28.3 1.0
CE1 A:TYR43 4.2 26.5 1.0
CE1 A:TYR285 4.2 32.4 1.0
CD1 A:TYR43 4.5 25.3 1.0
CB A:ASP42 4.5 30.8 1.0
CG2 A:VAL41 4.6 25.8 1.0
CD1 A:TYR285 4.6 32.0 1.0
O A:HOH417 4.9 40.5 1.0

Chlorine binding site 3 out of 7 in 7rlr

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Chlorine binding site 3 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


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 K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl302

b:22.9
occ:0.30
 CL A:CL302 0.0 22.9 0.3
CL A:CL302 1.5 36.1 0.7
O A:HOH556 3.7 26.5 1.0
CB A:VAL41 4.0 27.0 1.0
CG1 A:VAL41 4.1 28.3 1.0
N A:ASP42 4.3 27.1 1.0
CA A:VAL41 4.4 27.6 1.0
O A:HOH417 4.6 40.5 1.0
CE1 A:TYR285 4.8 32.4 1.0
O A:ASP42 4.9 24.6 1.0
C A:VAL41 4.9 27.2 1.0
CD1 A:TYR285 5.0 32.0 1.0

Chlorine binding site 4 out of 7 in 7rlr

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Chlorine binding site 4 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


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 K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:14.1
occ:0.45
 C B:ACT302 0.3 18.5 0.6
O B:ACT302 1.2 18.1 0.6
OXT B:ACT302 1.4 21.0 0.6
CH3 B:ACT302 1.5 18.2 0.6
OG B:SER80 3.3 22.4 1.0
NE1 B:TRP177 3.6 17.7 1.0
CB B:SER80 3.9 19.7 1.0
O B:HOH414 3.9 24.4 1.0
CA B:SER80 4.1 18.4 1.0
CB B:TYR133 4.1 17.9 1.0
CG2 B:VAL130 4.2 18.9 1.0
CA B:VAL130 4.2 18.1 1.0
CD2 B:TYR133 4.2 17.6 1.0
CG B:TYR133 4.3 17.3 1.0
CE2 B:TRP177 4.5 17.7 1.0
N B:VAL130 4.5 18.5 1.0
CD1 B:TRP177 4.5 17.0 1.0
O B:SER128 4.6 18.9 1.0
O B:CYS129 4.6 18.0 1.0
C B:CYS129 4.6 18.4 1.0
C B:SER128 4.6 20.0 1.0
CZ2 B:TRP177 4.7 18.5 1.0
CB B:ALA83 4.7 18.2 1.0
O B:SER80 4.7 17.1 1.0
CB B:VAL130 4.7 18.3 1.0
C B:SER80 5.0 17.9 1.0
CA B:SER128 5.0 20.6 1.0

Chlorine binding site 5 out of 7 in 7rlr

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Chlorine binding site 5 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


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 K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl301

b:19.4
occ:0.65
 C C:ACT302 0.3 17.8 0.3
O C:ACT302 1.0 18.8 0.3
OXT C:ACT302 1.4 18.0 0.3
CH3 C:ACT302 1.7 17.5 0.3
OG C:SER80 3.3 29.4 1.0
NE1 C:TRP177 3.5 21.7 1.0
O C:HOH407 3.7 29.2 1.0
CB C:SER80 3.9 27.0 1.0
CB C:TYR133 4.0 22.6 1.0
CA C:SER80 4.0 24.8 1.0
CD2 C:TYR133 4.2 21.4 1.0
CG2 C:VAL130 4.2 25.1 1.0
CG C:TYR133 4.2 22.1 1.0
CA C:VAL130 4.3 23.4 1.0
CE2 C:TRP177 4.4 21.5 1.0
CD1 C:TRP177 4.4 22.8 1.0
O C:CYS129 4.6 22.9 1.0
O C:SER128 4.6 24.7 1.0
N C:VAL130 4.6 23.7 1.0
CZ2 C:TRP177 4.6 21.8 1.0
C C:CYS129 4.7 23.4 1.0
C C:SER128 4.7 25.5 1.0
CB C:ALA83 4.7 20.9 1.0
CB C:VAL130 4.8 23.9 1.0
O C:SER80 4.8 23.2 1.0
CD2 C:LEU178 4.9 28.9 1.0
C C:SER80 5.0 23.1 1.0
N C:SER80 5.0 24.0 1.0

Chlorine binding site 6 out of 7 in 7rlr

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Chlorine binding site 6 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


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 K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl303

b:29.7
occ:0.65
 C D:ACT305 0.3 31.6 0.3
OXT D:ACT305 0.9 32.7 0.3
O D:ACT305 1.5 34.1 0.3
CH3 D:ACT305 1.7 30.4 0.3
OG D:SER80 3.4 37.8 1.0
NE1 D:TRP177 3.5 35.8 1.0
O D:HOH417 3.8 45.5 1.0
CB D:SER80 4.0 35.1 1.0
CA D:SER80 4.1 32.4 1.0
CB D:TYR133 4.2 31.7 1.0
CD2 D:TYR133 4.2 31.7 1.0
CA D:VAL130 4.2 39.4 1.0
CG2 D:VAL130 4.2 42.7 1.0
CG D:TYR133 4.4 30.7 1.0
CE2 D:TRP177 4.4 36.7 1.0
O D:SER128 4.4 35.9 1.0
CD1 D:TRP177 4.4 36.4 1.0
O D:CYS129 4.5 38.3 1.0
N D:VAL130 4.5 38.9 1.0
C D:SER128 4.6 37.2 1.0
C D:CYS129 4.6 38.8 1.0
CZ2 D:TRP177 4.6 38.1 1.0
CB D:VAL130 4.8 41.0 1.0
CD2 D:LEU178 4.8 43.9 1.0
CB D:ALA83 4.8 28.8 1.0
O D:SER80 4.8 29.8 1.0
CA D:SER128 4.9 36.5 1.0

Chlorine binding site 7 out of 7 in 7rlr

Go back to Chlorine Binding Sites List in 7rlr
Chlorine binding site 7 out of 7 in the Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl304

b:63.7
occ:1.00
 OG D:SER128 3.2 39.4 1.0
OG1 D:THR230 3.4 39.6 1.0
OG1 D:THR232 3.7 43.3 1.0
N D:THR232 3.8 40.8 1.0
CB D:SER128 3.9 37.7 1.0
N D:GLY231 3.9 35.2 1.0
CA D:GLY231 4.0 38.6 1.0
C D:THR230 4.0 34.9 1.0
O D:HOH483 4.0 44.4 1.0
C D:GLY231 4.0 38.6 1.0
O D:THR230 4.0 32.8 1.0
CB D:THR230 4.1 35.2 1.0
CB D:THR232 4.1 45.7 1.0
O D:HOH469 4.3 24.2 0.5
CB D:SER80 4.4 35.1 1.0
NZ D:LYS229 4.4 31.2 1.0
OG D:SER80 4.6 37.8 1.0
CA D:THR232 4.6 43.6 1.0
CA D:THR230 4.7 34.4 1.0
O D:GLY231 4.8 37.6 1.0
CD D:PRO272 4.9 40.7 1.0
O D:HOH432 4.9 46.6 1.0

Reference:

G.Minasov, L.Shuvalova, I.Dubrovska, M.Rosas-Lemus, R.Jedrzejczak, K.J.F.Satchell, Center For Structural Genomics Of Infectious Diseases(Csgid). Crystal Structure of K83A Mutant of Class D Beta-Lactamase From Clostridium Difficile 630 To Be Published.
Page generated: Tue Jul 30 03:44:42 2024

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