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Zinc in PDB 4zw8: X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9R

Protein crystallography data

The structure of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9R, PDB code: 4zw8 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) 35.69 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 75.530, 109.110, 118.400, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / 21

Zinc Binding Sites:

The binding sites of Zinc atom in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9R (pdb code 4zw8). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9R, PDB code: 4zw8:

Zinc binding site 1 out of 1 in 4zw8

Go back to Zinc Binding Sites List in 4zw8
Zinc binding site 1 out of 1 in the X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9R


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Crystal Structure of Pfa-M1 in Complex with Hydroxamic Acid- Based Inhibitor 9R within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1101

b:11.3
occ:1.00
NE2 A:HIS500 2.1 16.4 1.0
OE1 A:GLU519 2.1 14.7 1.0
O A:4T21102 2.1 15.8 1.0
NE2 A:HIS496 2.2 15.2 1.0
OAH A:4T21102 2.3 17.0 1.0
C A:4T21102 2.8 16.1 1.0
CD A:GLU519 2.9 13.9 1.0
OE2 A:GLU519 2.9 18.3 1.0
CD2 A:HIS500 3.0 13.2 1.0
NAR A:4T21102 3.0 12.7 1.0
CD2 A:HIS496 3.0 14.1 1.0
CE1 A:HIS500 3.1 13.9 1.0
CE1 A:HIS496 3.3 15.6 1.0
O A:HOH1236 3.5 16.7 1.0
OH A:TYR580 4.1 9.1 1.0
OE1 A:GLU463 4.1 16.1 1.0
CG A:HIS500 4.2 9.1 1.0
ND1 A:HIS500 4.2 13.9 1.0
CE1 A:TYR580 4.2 11.9 1.0
CG A:HIS496 4.2 16.1 1.0
CA A:4T21102 4.3 19.4 1.0
ND1 A:HIS496 4.3 15.2 1.0
CG A:GLU519 4.3 11.4 1.0
OE1 A:GLU497 4.5 13.2 1.0
CZ A:TYR580 4.6 11.0 1.0
CD A:GLU463 4.6 15.5 1.0
OE2 A:GLU463 4.7 17.5 1.0
CG2 A:THR522 4.8 13.6 1.0
CA A:GLU519 4.8 14.3 1.0
CB A:GLU519 4.9 12.4 1.0
CB A:THR522 5.0 15.8 1.0
NZ A:LYS518 5.0 16.5 1.0
OE2 A:GLU497 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 Oct 27 12:06:27 2024

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