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Bromine in PDB 4zx8: X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B

Enzymatic activity of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B

All present enzymatic activity of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B:
3.4.11.1;

Protein crystallography data

The structure of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B, PDB code: 4zx8 was solved by N.Drinkwater, S.Mcgowan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.95 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 174.393, 177.470, 231.292, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 24.5

Other elements in 4zx8:

The structure of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B also contains other interesting chemical elements:

Zinc (Zn) 24 atoms

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Bromine atom in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B (pdb code 4zx8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B, PDB code: 4zx8:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 12 in 4zx8

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Bromine binding site 1 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1001

b:60.5
occ:0.80
 BR1 A:4TY1001 0.0 60.5 0.8
C1 A:4TY1001 1.9 19.4 0.8
C13 A:4TY1001 2.9 16.4 0.8
C2 A:4TY1001 2.9 9.2 0.8
CZ A:PHE398 3.7 30.1 1.0
CE A:MET392 3.9 55.5 1.0
O A:ALA577 4.0 7.1 1.0
C12 A:4TY1001 4.2 14.2 0.8
C3 A:4TY1001 4.2 9.5 0.8
CE1 A:PHE398 4.2 20.4 1.0
CD1 A:LEU492 4.4 28.8 1.0
CA A:GLY489 4.5 8.6 1.0
CE2 A:PHE398 4.5 23.6 1.0
C4 A:4TY1001 4.7 10.6 0.8
CE A:MET396 4.7 31.3 1.0
CB A:ALA577 4.8 6.6 1.0
C A:ALA577 4.8 13.0 1.0
SD A:MET392 5.0 72.6 1.0

Bromine binding site 2 out of 12 in 4zx8

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Bromine binding site 2 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1001

b:62.9
occ:0.80
 BR1 B:4TY1001 0.0 62.9 0.8
C1 B:4TY1001 1.9 20.5 0.8
C2 B:4TY1001 2.8 13.7 0.8
C13 B:4TY1001 2.9 13.4 0.8
CZ B:PHE398 3.8 31.4 1.0
O B:ALA577 4.0 5.4 1.0
CE B:MET392 4.0 46.0 1.0
C3 B:4TY1001 4.2 11.2 0.8
C12 B:4TY1001 4.2 15.3 0.8
CA B:GLY489 4.3 13.4 1.0
CD1 B:LEU492 4.3 36.6 1.0
CE2 B:PHE398 4.5 37.1 1.0
CE1 B:PHE398 4.5 16.8 1.0
CB B:ALA577 4.6 8.4 1.0
CE B:MET396 4.6 37.0 1.0
C4 B:4TY1001 4.7 15.4 0.8
C B:ALA577 4.8 9.0 1.0
N B:GLY489 4.9 12.8 1.0

Bromine binding site 3 out of 12 in 4zx8

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Bromine binding site 3 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1001

b:57.9
occ:0.80
 BR1 C:4TY1001 0.0 57.9 0.8
C1 C:4TY1001 1.9 20.9 0.8
C2 C:4TY1001 2.9 15.5 0.8
C13 C:4TY1001 2.9 15.1 0.8
CE C:MET392 3.9 45.2 1.0
C3 C:4TY1001 4.2 15.3 0.8
C12 C:4TY1001 4.2 17.1 0.8
O C:ALA577 4.2 8.1 1.0
CE C:MET396 4.3 19.4 1.0
CA C:GLY489 4.3 10.0 1.0
CE2 C:PHE398 4.3 13.8 1.0
CB C:ALA577 4.6 11.7 1.0
C4 C:4TY1001 4.7 16.6 0.8
CD1 C:LEU492 4.8 31.9 1.0
N C:GLY489 4.8 16.6 1.0
C C:ALA577 4.9 8.9 1.0
CZ C:PHE398 4.9 20.6 1.0

Bromine binding site 4 out of 12 in 4zx8

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Bromine binding site 4 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1001

b:70.1
occ:0.80
 BR1 D:4TY1001 0.0 70.1 0.8
C1 D:4TY1001 1.9 18.1 0.8
C2 D:4TY1001 2.9 12.2 0.8
C13 D:4TY1001 2.9 17.6 0.8
CE D:MET392 3.6 34.0 1.0
CZ D:PHE398 3.7 24.3 1.0
O D:ALA577 4.0 10.0 1.0
C3 D:4TY1001 4.2 11.2 0.8
C12 D:4TY1001 4.2 16.0 0.8
CD1 D:LEU492 4.4 18.8 1.0
CE D:MET396 4.4 18.6 1.0
CE2 D:PHE398 4.4 31.6 1.0
CE1 D:PHE398 4.4 18.3 1.0
CA D:GLY489 4.5 9.9 1.0
C4 D:4TY1001 4.7 14.2 0.8
SD D:MET392 4.8 65.7 1.0
CB D:ALA577 4.9 7.4 1.0
C D:ALA577 4.9 11.2 1.0
CD2 D:LEU395 5.0 25.0 1.0

Bromine binding site 5 out of 12 in 4zx8

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Bromine binding site 5 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1001

b:62.0
occ:0.80
 BR1 E:4TY1001 0.0 62.0 0.8
C1 E:4TY1001 1.9 26.5 0.8
C13 E:4TY1001 2.9 20.3 0.8
C2 E:4TY1001 2.9 16.3 0.8
CZ E:PHE398 3.6 36.0 1.0
CE E:MET392 3.7 48.0 1.0
C3 E:4TY1001 4.2 12.8 0.8
C12 E:4TY1001 4.2 16.0 0.8
CE1 E:PHE398 4.2 26.0 1.0
O E:ALA577 4.2 11.9 1.0
CE2 E:PHE398 4.3 36.4 1.0
CA E:GLY489 4.5 14.6 1.0
CE E:MET396 4.6 38.5 1.0
C4 E:4TY1001 4.7 11.0 0.8
CD1 E:LEU492 4.7 34.4 1.0
CB E:ALA577 4.7 7.8 1.0
SD E:MET392 4.8 71.9 1.0
C E:ALA577 4.9 10.3 1.0

Bromine binding site 6 out of 12 in 4zx8

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Bromine binding site 6 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1001

b:57.5
occ:0.80
 BR1 F:4TY1001 0.0 57.5 0.8
C1 F:4TY1001 1.9 19.7 0.8
C2 F:4TY1001 2.9 13.6 0.8
C13 F:4TY1001 2.9 12.7 0.8
CZ F:PHE398 3.7 38.6 1.0
O F:ALA577 4.1 10.6 1.0
C3 F:4TY1001 4.2 12.1 0.8
C12 F:4TY1001 4.2 9.2 0.8
CA F:GLY489 4.2 11.9 1.0
SD F:MET392 4.3 78.2 1.0
CE1 F:PHE398 4.3 20.1 1.0
CD1 F:LEU492 4.4 17.8 1.0
CE2 F:PHE398 4.6 33.3 1.0
CB F:ALA577 4.6 11.2 1.0
C4 F:4TY1001 4.7 10.8 0.8
C F:ALA577 4.8 9.3 1.0
N F:GLY489 4.9 12.4 1.0
CE F:MET396 4.9 29.0 1.0
CG F:MET392 4.9 42.1 1.0

Bromine binding site 7 out of 12 in 4zx8

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Bromine binding site 7 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1001

b:71.4
occ:0.80
 BR1 G:4TY1001 0.0 71.4 0.8
C1 G:4TY1001 1.9 25.6 0.8
C2 G:4TY1001 2.9 12.5 0.8
C13 G:4TY1001 2.9 17.4 0.8
CZ G:PHE398 3.6 44.6 1.0
CE G:MET392 4.0 37.4 1.0
CE1 G:PHE398 4.1 27.7 1.0
O G:ALA577 4.1 7.4 1.0
C3 G:4TY1001 4.2 10.2 0.8
C12 G:4TY1001 4.2 17.1 0.8
CD1 G:LEU492 4.4 25.2 1.0
CE2 G:PHE398 4.4 37.3 1.0
CA G:GLY489 4.6 10.6 1.0
C4 G:4TY1001 4.7 15.6 0.8
CE G:MET396 4.8 31.8 1.0
CB G:ALA577 4.8 7.5 1.0
C G:ALA577 4.9 12.1 1.0

Bromine binding site 8 out of 12 in 4zx8

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Bromine binding site 8 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1001

b:73.1
occ:0.80
 BR1 H:4TY1001 0.0 73.1 0.8
C1 H:4TY1001 1.9 17.0 0.8
C2 H:4TY1001 2.9 11.0 0.8
C13 H:4TY1001 2.9 7.4 0.8
CZ H:PHE398 3.7 41.3 1.0
SD H:MET392 4.0 86.8 1.0
O H:ALA577 4.1 8.6 1.0
C3 H:4TY1001 4.2 9.4 0.8
C12 H:4TY1001 4.2 9.8 0.8
CE1 H:PHE398 4.2 28.6 1.0
CA H:GLY489 4.4 14.1 1.0
CD1 H:LEU492 4.5 24.3 1.0
CE2 H:PHE398 4.6 37.6 1.0
CG H:MET392 4.6 41.1 1.0
C4 H:4TY1001 4.7 11.7 0.8
CB H:ALA577 4.7 7.4 1.0
CE H:MET396 4.8 34.8 1.0
C H:ALA577 4.9 10.8 1.0

Bromine binding site 9 out of 12 in 4zx8

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Bromine binding site 9 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Br1001

b:63.9
occ:0.80
 BR1 I:4TY1001 0.0 63.9 0.8
C1 I:4TY1001 1.9 23.1 0.8
C2 I:4TY1001 2.9 14.4 0.8
C13 I:4TY1001 2.9 17.7 0.8
CZ I:PHE398 3.5 31.8 1.0
O I:ALA577 4.1 11.4 1.0
CE1 I:PHE398 4.1 26.7 1.0
C3 I:4TY1001 4.2 10.1 0.8
C12 I:4TY1001 4.2 13.4 0.8
CE I:MET392 4.3 62.4 1.0
CE2 I:PHE398 4.3 30.2 1.0
CA I:GLY489 4.3 10.7 1.0
CE I:MET396 4.6 18.7 1.0
CB I:ALA577 4.6 7.3 1.0
C4 I:4TY1001 4.7 13.8 0.8
CD1 I:LEU492 4.8 21.9 1.0
C I:ALA577 4.8 6.9 1.0
N I:GLY489 4.9 15.7 1.0

Bromine binding site 10 out of 12 in 4zx8

Go back to Bromine Binding Sites List in 4zx8
Bromine binding site 10 out of 12 in the X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of X-Ray Crystal Structure of Pfa-M17 in Complex with Hydroxamic Acid- Based Inhibitor 9B within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br1001

b:70.9
occ:0.80
 BR1 J:4TY1001 0.0 70.9 0.8
C1 J:4TY1001 1.9 15.4 0.8
C2 J:4TY1001 2.9 13.3 0.8
C13 J:4TY1001 2.9 12.0 0.8
CZ J:PHE398 3.6 42.2 1.0
CE J:MET392 3.9 36.7 1.0
O J:ALA577 4.0 11.8 1.0
CE1 J:PHE398 4.1 26.9 1.0
C3 J:4TY1001 4.2 13.8 0.8
C12 J:4TY1001 4.2 9.8 0.8
CD1 J:LEU492 4.3 35.7 1.0
CE2 J:PHE398 4.4 41.1 1.0
C4 J:4TY1001 4.7 18.6 0.8
CA J:GLY489 4.7 9.8 1.0
CE J:MET396 4.7 31.4 1.0
C J:ALA577 4.8 13.5 1.0
CB J:ALA577 4.9 9.7 1.0
SD J:MET392 5.0 67.9 1.0

Reference:

N.Drinkwater, N.B.Vinh, S.N.Mistry, R.S.Bamert, C.Ruggeri, J.P.Holleran, S.Loganathan, A.Paiardini, S.A.Charman, A.K.Powell, V.M.Avery, S.Mcgowan, P.J.Scammells. Potent Dual Inhibitors of Plasmodium Falciparum M1 and M17 Aminopeptidases Through Optimization of S1 Pocket Interactions. Eur.J.Med.Chem. V. 110 43 2016.
ISSN: ISSN 0223-5234
PubMed: 26807544
DOI: 10.1016/J.EJMECH.2016.01.015
Page generated: Wed Jul 10 23:12:35 2024

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