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Fluorine in PDB 4zx4: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O

Protein crystallography data

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O, PDB code: 4zx4 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) 34.04 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.150, 109.190, 118.830, 90.00, 90.00, 90.00
R / Rfree (%) 15.8 / 19.7

Other elements in 4zx4:

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O (pdb code 4zx4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O, PDB code: 4zx4:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4zx4

Go back to Fluorine Binding Sites List in 4zx4
Fluorine binding site 1 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:23.0
occ:1.00
FAG A:4TL1101 0.0 23.0 1.0
CAT A:4TL1101 1.3 21.2 1.0
CAN A:4TL1101 2.3 19.2 1.0
CAX A:4TL1101 2.4 22.3 1.0
FAI A:4TL1101 2.9 23.8 1.0
O A:HOH1775 3.2 13.4 1.0
CA A:GLU572 3.4 28.8 1.0
N A:ALA320 3.5 11.3 1.0
CG A:GLU572 3.6 35.5 1.0
CAW A:4TL1101 3.6 18.7 1.0
CAU A:4TL1101 3.6 20.0 1.0
CE1 A:TYR575 3.7 16.3 1.0
O A:MET571 3.8 28.8 1.0
N A:GLU572 3.9 28.5 1.0
O A:GLU319 3.9 16.1 1.0
CB A:GLU572 3.9 31.9 1.0
CD1 A:TYR575 3.9 14.5 1.0
C A:MET571 4.0 28.7 1.0
CB A:ALA320 4.1 12.1 1.0
C A:GLU319 4.1 14.8 1.0
CAO A:4TL1101 4.1 16.4 1.0
CZ A:TYR575 4.3 14.0 1.0
CA A:ALA320 4.4 11.5 1.0
C A:GLU572 4.5 38.9 1.0
CE A:MET1034 4.6 30.1 1.0
FAH A:4TL1101 4.7 18.8 1.0
O A:GLU572 4.8 41.5 1.0
OH A:TYR575 4.8 13.8 1.0
CG A:TYR575 4.8 13.7 1.0
CAV A:4TL1101 4.8 18.9 1.0
CD A:GLU572 4.8 37.0 1.0
SD A:MET1034 4.9 28.9 1.0
CB A:MET571 4.9 31.1 0.5
CB A:MET571 4.9 31.1 0.5

Fluorine binding site 2 out of 3 in 4zx4

Go back to Fluorine Binding Sites List in 4zx4
Fluorine binding site 2 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:23.8
occ:1.00
FAI A:4TL1101 0.0 23.8 1.0
CAX A:4TL1101 1.4 22.3 1.0
CAU A:4TL1101 2.3 20.0 1.0
CAT A:4TL1101 2.5 21.2 1.0
FAH A:4TL1101 2.6 18.8 1.0
FAG A:4TL1101 2.9 23.0 1.0
O A:HOH1544 3.4 16.8 1.0
CG A:GLU572 3.4 35.5 1.0
O A:GLU319 3.4 16.1 1.0
O A:HOH1775 3.4 13.4 1.0
O A:HOH1741 3.4 18.3 1.0
OE2 A:GLU572 3.5 33.6 1.0
CAO A:4TL1101 3.6 16.4 1.0
CG2 A:THR305 3.6 15.0 1.0
CD A:GLU572 3.6 37.0 1.0
SD A:MET1034 3.7 28.9 1.0
CAN A:4TL1101 3.8 19.2 1.0
CAW A:4TL1101 4.2 18.7 1.0
N A:ALA320 4.3 11.3 1.0
C A:GLU319 4.3 14.8 1.0
CB A:GLU572 4.3 31.9 1.0
CE A:MET1034 4.5 30.1 1.0
OE1 A:GLU572 4.6 38.8 1.0
CB A:THR305 4.7 17.2 1.0
CA A:GLU572 4.8 28.8 1.0

Fluorine binding site 3 out of 3 in 4zx4

Go back to Fluorine Binding Sites List in 4zx4
Fluorine binding site 3 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 10O within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1101

b:18.8
occ:1.00
FAH A:4TL1101 0.0 18.8 1.0
CAU A:4TL1101 1.4 20.0 1.0
CAX A:4TL1101 2.3 22.3 1.0
CAO A:4TL1101 2.4 16.4 1.0
FAI A:4TL1101 2.6 23.8 1.0
CG A:GLN317 3.4 11.2 1.0
O A:HOH1969 3.5 14.5 1.0
ND2 A:ASN458 3.6 13.3 1.0
SD A:MET1034 3.6 28.9 1.0
CAT A:4TL1101 3.6 21.2 1.0
CG2 A:THR305 3.7 15.0 1.0
CAW A:4TL1101 3.7 18.7 1.0
O A:GLU319 3.8 16.1 1.0
O A:HOH1741 4.0 18.3 1.0
NE2 A:GLN317 4.1 14.1 1.0
CD A:GLN317 4.2 14.7 1.0
CAN A:4TL1101 4.2 19.2 1.0
CE A:MET1034 4.2 30.1 1.0
O A:LEU304 4.3 16.1 1.0
CB A:ASN458 4.3 13.2 1.0
CG A:ASN458 4.5 14.8 1.0
O A:HOH1558 4.6 15.2 1.0
CB A:GLN317 4.7 11.7 1.0
FAG A:4TL1101 4.7 23.0 1.0
CB A:THR305 4.8 17.2 1.0
CAV A:4TL1101 4.8 18.9 1.0
C A:GLU319 5.0 14.8 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: Sun Dec 13 12:17:27 2020

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