Chlorine in PDB 5t02: Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis

Protein crystallography data

The structure of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis, PDB code: 5t02 was solved by Y.B.Khandokar, P.Srivastava, J.K.Forwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.79 / 2.80
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 226.070, 226.070, 68.320, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 21.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis (pdb code 5t02). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis, PDB code: 5t02:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5t02

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Chlorine binding site 1 out of 6 in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:28.4
occ:1.00
 N A:THR56 3.2 24.1 1.0
OG1 A:THR56 3.2 26.7 1.0
CB A:THR56 3.8 23.2 1.0
CA A:VAL55 3.8 19.9 1.0
C3P A:COA201 3.9 23.5 1.0
C A:VAL55 3.9 22.7 1.0
CA A:THR56 4.1 21.3 1.0
N4P A:COA201 4.1 25.1 1.0
CB A:VAL55 4.1 19.2 1.0
CD1 A:TYR43 4.5 28.4 1.0
CE1 A:TYR43 4.5 27.9 1.0
O A:CYS54 4.7 28.8 1.0
CG1 A:VAL55 4.7 13.0 1.0
C5P A:COA201 4.7 24.1 1.0
O A:THR56 4.9 23.5 1.0
N A:VAL55 5.0 20.2 1.0

Chlorine binding site 2 out of 6 in 5t02

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Chlorine binding site 2 out of 6 in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:28.0
occ:1.00
 N B:THR56 3.2 22.6 1.0
N C:GLY31 3.3 22.9 1.0
OG1 B:THR56 3.4 22.6 1.0
ND2 C:ASN24 3.5 29.5 1.0
CA B:VAL55 3.7 21.1 1.0
CB B:THR56 3.8 22.7 1.0
CA C:GLY31 3.9 23.0 1.0
C B:VAL55 3.9 21.4 1.0
C3P B:COA202 4.0 24.9 1.0
CB B:VAL55 4.0 17.4 1.0
CA B:THR56 4.1 23.6 1.0
ND1 C:HIS30 4.2 44.0 1.0
N4P B:COA202 4.3 27.6 1.0
C C:HIS30 4.3 21.4 1.0
CG1 B:VAL55 4.5 18.5 1.0
CA C:HIS30 4.5 20.2 1.0
CD1 B:TYR43 4.6 27.4 1.0
CE1 B:TYR43 4.6 31.4 1.0
O B:CYS54 4.6 28.6 1.0
CG C:ASN24 4.7 29.3 1.0
CE1 C:HIS30 4.7 38.9 1.0
O C:VAL29 4.8 23.6 1.0
C5P B:COA202 4.8 24.9 1.0
N B:VAL55 4.9 22.8 1.0

Chlorine binding site 3 out of 6 in 5t02

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Chlorine binding site 3 out of 6 in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:37.6
occ:1.00
 N C:THR56 3.1 19.0 1.0
ND2 B:ASN24 3.3 34.2 1.0
N B:GLY31 3.4 22.4 1.0
OG1 C:THR56 3.6 27.7 1.0
CA C:VAL55 3.7 24.8 1.0
CB C:THR56 3.8 22.9 1.0
C C:VAL55 3.9 21.3 1.0
ND1 B:HIS30 3.9 39.7 1.0
CA B:GLY31 3.9 25.0 1.0
CA C:THR56 4.1 22.4 1.0
C3P C:COA201 4.1 29.4 1.0
CB C:VAL55 4.1 24.4 1.0
N4P C:COA201 4.2 29.4 1.0
CE1 B:HIS30 4.4 38.2 1.0
C B:HIS30 4.5 23.9 1.0
CG1 C:VAL55 4.5 18.9 1.0
CD1 C:TYR43 4.5 41.5 1.0
CE1 C:TYR43 4.5 45.0 1.0
CG B:ASN24 4.6 35.8 1.0
CA B:HIS30 4.6 26.3 1.0
O C:CYS54 4.6 29.0 1.0
C5P C:COA201 4.8 26.7 1.0
O B:VAL29 4.9 22.0 1.0
N C:VAL55 4.9 20.0 1.0
O C:THR56 4.9 23.3 1.0

Chlorine binding site 4 out of 6 in 5t02

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Chlorine binding site 4 out of 6 in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl202

b:26.9
occ:1.00
 N D:THR56 3.2 27.1 1.0
OG1 D:THR56 3.3 26.2 1.0
CA D:VAL55 3.7 22.5 1.0
CB D:THR56 3.9 27.8 1.0
C3P D:COA201 3.9 29.3 1.0
C D:VAL55 3.9 28.4 1.0
N4P D:COA201 4.0 27.2 1.0
CB D:VAL55 4.0 21.6 1.0
CA D:THR56 4.2 26.1 1.0
CE1 D:TYR43 4.5 37.1 1.0
CG1 D:VAL55 4.5 22.8 1.0
CD1 D:TYR43 4.6 33.4 1.0
O D:CYS54 4.6 32.8 1.0
C5P D:COA201 4.8 27.1 1.0
N D:VAL55 4.9 24.1 1.0

Chlorine binding site 5 out of 6 in 5t02

Go back to Chlorine Binding Sites List in 5t02
Chlorine binding site 5 out of 6 in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl202

b:35.8
occ:1.00
 N E:THR56 3.0 25.7 1.0
OG1 E:THR56 3.4 24.4 1.0
CB E:THR56 3.7 24.9 1.0
CA E:VAL55 3.7 27.4 1.0
C E:VAL55 3.9 28.3 1.0
CA E:THR56 4.0 24.5 1.0
C3P E:COA201 4.0 26.5 1.0
N4P E:COA201 4.1 29.4 1.0
CB E:VAL55 4.2 22.0 1.0
CE1 E:TYR43 4.5 39.0 1.0
CD1 E:TYR43 4.6 33.8 1.0
O E:CYS54 4.6 30.2 1.0
CG1 E:VAL55 4.7 17.9 1.0
C5P E:COA201 4.9 27.2 1.0
O E:THR56 4.9 27.6 1.0
C E:THR56 5.0 25.7 1.0
N E:VAL55 5.0 25.9 1.0

Chlorine binding site 6 out of 6 in 5t02

Go back to Chlorine Binding Sites List in 5t02
Chlorine binding site 6 out of 6 in the Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structural Characterisation of Mutant ASP39ALA of Thioesterase (Nmach) From Neisseria Meningitidis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl202

b:34.8
occ:1.00
 N F:THR56 3.1 27.9 1.0
OG1 F:THR56 3.4 30.8 1.0
CA F:VAL55 3.6 24.1 1.0
CB F:THR56 3.8 27.8 1.0
C3P F:COA201 3.8 33.2 1.0
C F:VAL55 3.8 25.0 1.0
CA F:THR56 4.0 31.0 1.0
CB F:VAL55 4.0 19.9 1.0
N4P F:COA201 4.1 33.2 1.0
CG1 F:VAL55 4.6 13.1 1.0
CD1 F:TYR43 4.7 39.4 1.0
CE1 F:TYR43 4.7 39.6 1.0
O F:CYS54 4.7 27.7 1.0
C5P F:COA201 4.8 32.3 1.0
N F:VAL55 4.9 29.0 1.0

Reference:

Y.B.Khandokar, P.Srivastava, N.Cowieson, S.Sarker, D.Aragao, S.Das, K.M.Smith, S.R.Raidal, J.K.Forwood. Structural Insights Into Gdp-Mediated Regulation of A Bacterial Acyl-Coa Thioesterase. J. Biol. Chem. V. 292 20461 2017.
ISSN: ESSN 1083-351X
PubMed: 28972175
DOI: 10.1074/JBC.M117.800227
Page generated: Sat Dec 12 12:27:21 2020

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