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Zinc in PDB 6sbr: The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One

Enzymatic activity of The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One

All present enzymatic activity of The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One:
3.4.11.2;

Protein crystallography data

The structure of The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One, PDB code: 6sbr was solved by E.Salomon, M.Schmitt, E.Mouray, A.G.Mcewen, M.Torchy, P.Poussin-Courmontagne, S.Alavi, C.Tarnus, J.Cavarelli, I.Florent, S.Albrecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 63.82 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 77.161, 109.662, 113.519, 90.00, 90.00, 90.00
R / Rfree (%) 14.3 / 18.1

Other elements in 6sbr:

The structure of The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One also contains other interesting chemical elements:

Bromine (Br) 2 atoms
Chlorine (Cl) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One (pdb code 6sbr). 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 The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One, PDB code: 6sbr:

Zinc binding site 1 out of 1 in 6sbr

Go back to Zinc Binding Sites List in 6sbr
Zinc binding site 1 out of 1 in the The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of The Crystal Structure of Pfa-M1 in Complex with 7-Amino-1,4-Dibromo-5, 7,8,9-Tetrahydrobenzocyclohepten-6-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1101

b:16.0
occ:1.00
 H13 A:L5E1102 1.6 21.8 1.0
O2 A:L5E1102 2.0 18.2 1.0
OE1 A:GLU519 2.0 14.7 1.0
NE2 A:HIS496 2.0 14.3 1.0
NE2 A:HIS500 2.1 13.4 1.0
CD A:GLU519 2.7 15.6 1.0
O1 A:L5E1102 2.7 18.5 1.0
OE2 A:GLU519 2.8 16.1 1.0
C10 A:L5E1102 2.9 19.4 1.0
CE1 A:HIS500 3.0 13.4 1.0
CD2 A:HIS496 3.0 14.8 1.0
CE1 A:HIS496 3.1 16.5 1.0
HH A:TYR580 3.1 21.6 1.0
HE1 A:HIS500 3.1 16.1 1.0
HD2 A:HIS496 3.1 17.8 1.0
CD2 A:HIS500 3.1 12.8 1.0
H10 A:L5E1102 3.2 23.5 1.0
HE2 A:TYR580 3.2 21.4 1.0
HE1 A:HIS496 3.3 19.8 1.0
HD2 A:HIS500 3.3 15.4 1.0
H14 A:L5E1102 3.5 23.5 1.0
N1 A:L5E1102 3.7 19.6 1.0
H12 A:L5E1102 3.7 22.2 1.0
HA A:GLU519 3.8 17.9 1.0
H5 A:L5E1102 3.8 25.2 1.0
C8 A:L5E1102 3.9 21.0 1.0
OH A:TYR580 3.9 18.0 1.0
C11 A:L5E1102 3.9 20.1 1.0
CE2 A:TYR580 3.9 17.9 1.0
HG21 A:THR522 4.1 18.6 1.0
ND1 A:HIS500 4.1 13.8 1.0
HB A:THR522 4.1 18.6 1.0
CG A:GLU519 4.1 14.8 1.0
CG A:HIS496 4.1 15.4 1.0
ND1 A:HIS496 4.2 15.7 1.0
CG A:HIS500 4.2 12.9 1.0
CZ A:TYR580 4.3 16.9 1.0
H8 A:L5E1102 4.3 25.1 1.0
OE1 A:GLU463 4.4 16.4 1.0
C5 A:L5E1102 4.4 24.9 1.0
HZ2 A:LYS518 4.4 18.2 1.0
HG22 A:THR522 4.4 18.6 1.0
HB3 A:GLU519 4.5 17.9 1.0
HG3 A:GLU519 4.5 17.8 1.0
CG2 A:THR522 4.6 15.5 1.0
BR2 A:L5E1102 4.6 29.6 0.7
H11 A:L5E1102 4.6 23.5 1.0
CA A:GLU519 4.7 14.9 1.0
CB A:GLU519 4.7 14.9 1.0
HG2 A:GLU519 4.7 17.8 1.0
H9 A:L5E1102 4.7 24.1 1.0
C9 A:L5E1102 4.7 20.9 1.0
C4 A:L5E1102 4.7 27.1 1.0
HG3 A:LYS518 4.8 20.4 1.0
H6 A:L5E1102 4.8 25.2 1.0
CB A:THR522 4.8 15.5 1.0
HZ3 A:LYS518 4.8 18.2 1.0
CD A:GLU463 4.9 14.9 1.0
OE2 A:GLU497 4.9 18.7 1.0
OE2 A:GLU463 4.9 15.6 1.0
HD1 A:HIS500 4.9 16.6 1.0
HD1 A:HIS496 5.0 18.8 1.0
CD2 A:TYR580 5.0 16.5 1.0

Reference:

E.Salomon, M.Schmitt, E.Mouray, A.G.Mcewen, L.Bounaadja, M.Torchy, P.Poussin-Courmontagne, S.Alavi, C.Tarnus, J.Cavarelli, I.Florent, S.Albrecht. Aminobenzosuberone Derivatives As Pfa-M1 Inhibitors: Molecular Recognition and Antiplasmodial Evaluation. Bioorg.Chem. V. 98 03750 2020.
ISSN: ISSN 0045-2068
PubMed: 32182520
DOI: 10.1016/J.BIOORG.2020.103750
Page generated: Tue Oct 29 07:07:14 2024

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