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Bromine in PDB 4brp: Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)

Enzymatic activity of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)

All present enzymatic activity of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open):
3.6.1.5;

Protein crystallography data

The structure of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open), PDB code: 4brp was solved by M.Zebisch, P.Schaefer, P.Lauble, N.Straeter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.08 / 2.50
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 129.608, 129.608, 162.698, 90.00, 90.00, 120.00
R / Rfree (%) 17.711 / 21.866

Bromine Binding Sites:

The binding sites of Bromine atom in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) (pdb code 4brp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 7 binding sites of Bromine where determined in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open), PDB code: 4brp:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7;

Bromine binding site 1 out of 7 in 4brp

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Bromine binding site 1 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1393

b:93.3
occ:1.00
 ND2 A:ASN327 3.7 86.8 1.0
NE2 A:GLN328 3.8 87.9 1.0
CG A:GLN324 3.8 57.5 1.0
CA A:GLN324 3.9 57.7 1.0
CB A:ASN327 4.0 76.0 1.0
CB A:GLN324 4.3 55.7 1.0
CG A:ASN327 4.4 78.9 1.0
N A:GLN324 4.4 56.7 1.0
O A:GLN323 4.4 62.4 1.0
CG A:GLN323 4.5 72.2 1.0
CG A:GLN328 4.5 75.2 1.0
CD A:GLN328 4.6 85.2 1.0
C A:GLN323 4.6 60.7 1.0
O A:GLN324 4.8 56.0 1.0
C A:GLN324 4.9 55.8 1.0
CD A:GLN324 4.9 59.3 1.0

Bromine binding site 2 out of 7 in 4brp

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Bromine binding site 2 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1394

b:49.5
occ:1.00
 CA A:ASP253 3.7 54.8 1.0
N A:ASP253 3.7 51.3 1.0
N B:GLY156 3.7 52.0 1.0
CD B:ARG122 3.8 49.9 1.0
CB A:ASP253 3.8 58.5 1.0
ND2 A:ASN240 3.8 44.4 1.0
C A:PRO252 3.8 47.2 1.0
NE B:ARG122 3.9 51.6 1.0
O A:PRO252 4.0 45.2 1.0
CB A:PRO252 4.1 40.8 1.0
CA B:GLY156 4.4 51.9 1.0
CB B:THR155 4.5 45.2 1.0
CA B:THR155 4.5 44.7 1.0
OD1 A:ASN240 4.6 48.6 1.0
CA A:PRO252 4.6 42.0 1.0
CZ B:ARG122 4.6 50.0 1.0
C B:THR155 4.6 44.8 1.0
CG A:ASN240 4.7 46.7 1.0
CD2 B:LEU227 4.7 42.0 1.0
CB B:SER225 4.8 45.0 1.0
CB B:LEU227 4.9 41.0 1.0

Bromine binding site 3 out of 7 in 4brp

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Bromine binding site 3 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1392

b:52.2
occ:1.00
 N A:GLY156 3.5 45.8 1.0
ND2 B:ASN240 3.6 55.2 1.0
CA B:ASP253 3.7 55.8 1.0
N B:ASP253 3.7 54.9 1.0
CD A:ARG122 3.7 54.1 1.0
CB B:ASP253 3.9 55.9 1.0
C B:PRO252 3.9 52.9 1.0
NE A:ARG122 3.9 56.8 1.0
O B:PRO252 3.9 51.8 1.0
CB B:PRO252 4.2 48.6 1.0
CA A:GLY156 4.2 44.8 1.0
C A:THR155 4.5 43.9 1.0
CA A:THR155 4.5 45.7 1.0
CB A:THR155 4.5 45.6 1.0
CG B:ASN240 4.6 56.9 1.0
CD2 A:LEU227 4.7 49.1 1.0
CA B:PRO252 4.7 51.7 1.0
OD1 B:ASN240 4.7 57.1 1.0
CB A:SER225 4.8 46.1 1.0
CZ A:ARG122 4.8 54.9 1.0
CB A:LEU227 4.9 41.8 1.0

Bromine binding site 4 out of 7 in 4brp

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Bromine binding site 4 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1393

b:0.1
occ:1.00
 ND2 B:ASN327 3.5 83.3 1.0
NE2 B:GLN328 3.7 0.6 1.0
CB B:ASN327 3.8 81.2 1.0
CA B:GLN324 4.0 69.4 1.0
CG B:GLN324 4.1 73.3 1.0
CG B:ASN327 4.1 81.8 1.0
O B:GLN323 4.2 76.4 1.0
CG B:GLN323 4.3 83.2 1.0
N B:GLN324 4.4 70.3 1.0
C B:GLN323 4.5 73.1 1.0
CD B:GLN328 4.5 0.7 1.0
CG B:GLN328 4.6 93.5 1.0
CB B:GLN324 4.6 70.4 1.0
O B:GLN324 4.9 67.5 1.0
CD B:GLN323 4.9 90.5 1.0
C B:GLN324 5.0 66.5 1.0

Bromine binding site 5 out of 7 in 4brp

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Bromine binding site 5 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1394

b:0.1
occ:1.00
 ND2 C:ASN327 3.5 64.7 1.0
CG C:GLN324 3.7 56.1 1.0
CA C:GLN324 3.8 57.2 1.0
NE2 C:GLN328 3.9 80.4 1.0
CB C:ASN327 4.1 63.6 1.0
O C:GLN323 4.1 63.5 1.0
N C:GLN324 4.3 56.2 1.0
CG C:ASN327 4.3 62.4 1.0
CB C:GLN324 4.3 56.7 1.0
CG C:GLN323 4.3 82.9 1.0
C C:GLN323 4.4 61.2 1.0
CG C:GLN328 4.7 65.7 1.0
CD C:GLN328 4.8 73.5 1.0
CD C:GLN324 4.8 56.5 1.0
C C:GLN324 4.9 53.5 1.0
O C:GLN324 4.9 60.1 1.0
CD C:GLN323 5.0 91.8 1.0

Bromine binding site 6 out of 7 in 4brp

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Bromine binding site 6 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1395

b:44.1
occ:1.00
 N D:GLY156 3.5 37.2 1.0
N C:ASP253 3.7 36.9 1.0
CD D:ARG122 3.7 44.0 1.0
ND2 C:ASN240 3.8 42.7 1.0
CA C:ASP253 3.8 42.7 1.0
NE D:ARG122 3.8 46.0 1.0
C C:PRO252 3.9 37.6 1.0
O C:PRO252 4.0 39.5 1.0
CB C:ASP253 4.0 44.9 1.0
CB C:PRO252 4.1 36.0 1.0
CA D:GLY156 4.2 36.8 1.0
CA D:THR155 4.4 31.3 1.0
CB D:THR155 4.4 33.0 1.0
C D:THR155 4.4 30.9 1.0
OD1 C:ASN240 4.6 46.5 1.0
CG C:ASN240 4.6 41.0 1.0
CZ D:ARG122 4.7 46.8 1.0
CA C:PRO252 4.7 35.6 1.0
CD2 D:LEU227 4.8 40.6 1.0
O D:HOH2006 4.8 53.3 1.0
CB D:SER225 4.9 43.5 1.0
CB D:LEU227 5.0 37.9 1.0

Bromine binding site 7 out of 7 in 4brp

Go back to Bromine Binding Sites List in 4brp
Bromine binding site 7 out of 7 in the Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Legionella Pneumophila NTPDASE1 Crystal Form V (Part-Open) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1393

b:60.2
occ:1.00
 N C:GLY156 3.5 52.5 1.0
ND2 D:ASN240 3.6 62.0 1.0
CA D:ASP253 3.6 66.2 1.0
N D:ASP253 3.6 64.5 1.0
CB D:ASP253 3.7 67.7 1.0
CD C:ARG122 3.8 58.0 1.0
C D:PRO252 3.9 64.0 1.0
O D:PRO252 4.1 64.6 1.0
NE C:ARG122 4.2 57.2 1.0
CA C:GLY156 4.2 50.0 1.0
CB D:PRO252 4.3 62.3 1.0
CB C:THR155 4.4 59.3 1.0
CA C:THR155 4.4 55.9 1.0
C C:THR155 4.5 53.2 1.0
CG D:ASN240 4.5 64.6 1.0
OD1 D:ASN240 4.5 67.2 1.0
CD2 C:LEU227 4.8 50.1 1.0
CA D:PRO252 4.8 63.6 1.0
CB C:SER225 4.9 48.3 1.0
CZ C:ARG122 4.9 59.5 1.0
CG D:ASP253 5.0 75.6 1.0
CB C:LEU227 5.0 45.9 1.0

Reference:

M.Zebisch, M.Krauss, P.Schaefer, P.Lauble, N.Straeter. Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases Structure V. 21 1460 2013.
ISSN: ISSN 0969-2126
PubMed: 23830739
DOI: 10.1016/J.STR.2013.05.016
Page generated: Sat Dec 12 02:18:25 2020

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