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Fluorine in PDB 4zw7: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M

Protein crystallography data

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M, PDB code: 4zw7 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) 31.73 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.190, 109.090, 118.300, 90.00, 90.00, 90.00
R / Rfree (%) 16.1 / 20.7

Other elements in 4zw7:

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M also contains other interesting chemical elements:

Magnesium (Mg) 3 atoms
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 9M (pdb code 4zw7). 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 9M, PDB code: 4zw7:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4zw7

Go back to Fluorine Binding Sites List in 4zw7
Fluorine binding site 1 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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 9M within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:13.9
occ:1.00
FAG A:4SZ1102 0.0 13.9 1.0
CAU A:4SZ1102 1.4 12.3 1.0
CAZ A:4SZ1102 2.4 13.8 1.0
CAN A:4SZ1102 2.4 9.5 1.0
FAI A:4SZ1102 2.7 16.8 1.0
CG A:GLN317 3.3 11.6 1.0
ND2 A:ASN458 3.3 13.7 1.0
O A:HOH2014 3.3 14.1 1.0
CG2 A:THR305 3.5 9.6 1.0
SD A:MET1034 3.6 15.8 1.0
CAV A:4SZ1102 3.7 13.2 1.0
CAX A:4SZ1102 3.7 11.3 1.0
CB A:ASN458 4.0 8.4 1.0
O A:GLU319 4.1 10.9 1.0
CD A:GLN317 4.1 13.8 1.0
O A:HOH1685 4.1 10.9 1.0
O A:LEU304 4.1 15.9 1.0
NE2 A:GLN317 4.1 11.3 1.0
CG A:ASN458 4.2 12.2 1.0
CAO A:4SZ1102 4.2 11.3 1.0
CE A:MET1034 4.3 13.9 1.0
O A:HOH1619 4.3 10.3 1.0
CB A:GLN317 4.5 11.9 1.0
CB A:THR305 4.7 12.6 1.0
FAH A:4SZ1102 4.7 15.0 1.0
CAW A:4SZ1102 4.8 12.1 1.0
CA A:THR305 4.9 13.9 1.0

Fluorine binding site 2 out of 3 in 4zw7

Go back to Fluorine Binding Sites List in 4zw7
Fluorine binding site 2 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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 9M within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:16.8
occ:1.00
FAI A:4SZ1102 0.0 16.8 1.0
CAZ A:4SZ1102 1.4 13.8 1.0
CAV A:4SZ1102 2.4 13.2 1.0
CAU A:4SZ1102 2.4 12.3 1.0
FAH A:4SZ1102 2.7 15.0 1.0
FAG A:4SZ1102 2.7 13.9 1.0
O A:HOH1415 3.3 11.6 1.0
CG A:GLU572 3.3 16.7 1.0
OE2 A:GLU572 3.4 18.8 1.0
O A:HOH1685 3.4 10.9 1.0
CG2 A:THR305 3.5 9.6 1.0
O A:GLU319 3.5 10.9 1.0
CD A:GLU572 3.6 18.2 1.0
SD A:MET1034 3.6 15.8 1.0
O A:HOH1701 3.6 13.1 1.0
CAN A:4SZ1102 3.6 9.5 1.0
CAO A:4SZ1102 3.6 11.3 1.0
CAX A:4SZ1102 4.1 11.3 1.0
CE A:MET1034 4.3 13.9 1.0
CB A:GLU572 4.3 16.2 1.0
C A:GLU319 4.4 9.0 1.0
N A:ALA320 4.4 10.2 1.0
CB A:THR305 4.5 12.6 1.0
OE1 A:GLU572 4.6 20.3 1.0
CA A:GLU572 4.7 17.7 1.0
ND2 A:ASN458 4.9 13.7 1.0

Fluorine binding site 3 out of 3 in 4zw7

Go back to Fluorine Binding Sites List in 4zw7
Fluorine binding site 3 out of 3 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9M


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 9M within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1102

b:15.0
occ:1.00
FAH A:4SZ1102 0.0 15.0 1.0
CAV A:4SZ1102 1.3 13.2 1.0
CAZ A:4SZ1102 2.3 13.8 1.0
CAO A:4SZ1102 2.3 11.3 1.0
FAI A:4SZ1102 2.7 16.8 1.0
O A:HOH1701 3.2 13.1 1.0
N A:ALA320 3.4 10.2 1.0
CA A:GLU572 3.5 17.7 1.0
CG A:GLU572 3.5 16.7 1.0
CAU A:4SZ1102 3.6 12.3 1.0
CAX A:4SZ1102 3.6 11.3 1.0
O A:GLU319 3.7 10.9 1.0
CE2 A:TYR575 3.8 10.5 1.0
O A:MET571 3.8 16.0 1.0
C A:GLU319 3.9 9.0 1.0
N A:GLU572 4.0 15.6 1.0
CB A:GLU572 4.0 16.2 1.0
CAN A:4SZ1102 4.1 9.5 1.0
C A:MET571 4.1 15.8 1.0
CD2 A:TYR575 4.2 8.4 1.0
CB A:ALA320 4.2 10.0 1.0
CE A:MET1034 4.4 13.9 1.0
CA A:ALA320 4.5 10.1 1.0
CZ A:TYR575 4.5 8.6 1.0
C A:GLU572 4.6 20.3 1.0
SD A:MET1034 4.7 15.8 1.0
O A:HOH1415 4.7 11.6 1.0
FAG A:4SZ1102 4.7 13.9 1.0
CD A:GLU572 4.7 18.2 1.0
O A:GLU572 4.7 21.6 1.0
OH A:TYR575 4.8 9.6 1.0
CAW A:4SZ1102 4.8 12.1 1.0
OE2 A:GLU572 4.9 18.8 1.0
CB A:MET571 5.0 19.3 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: Thu Aug 1 07:27:52 2024

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