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Bromine 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:

Zinc (Zn) 1 atom
Chlorine (Cl) 1 atom

Bromine Binding Sites:

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine where 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:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6sbr

Go back to Bromine Binding Sites List in 6sbr
Bromine binding site 1 out of 2 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 Bromine with other atoms in the Br 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:Br1102

b:31.1
occ:0.70
 BR1 A:L5E1102 0.0 31.1 0.7
C1 A:L5E1102 1.9 28.2 1.0
H4 A:L5E1102 2.6 27.3 1.0
C2 A:L5E1102 2.8 27.3 1.0
HB3 A:TYR575 2.8 23.2 1.0
C6 A:L5E1102 2.9 24.9 1.0
H1 A:L5E1102 2.9 32.8 1.0
HG11 A:VAL459 2.9 31.7 1.0
HG12 A:VAL459 3.1 31.7 1.0
C7 A:L5E1102 3.2 22.8 1.0
HB A:VAL459 3.3 31.4 1.0
CG1 A:VAL459 3.4 26.4 1.0
HB2 A:TYR575 3.5 23.2 1.0
CB A:TYR575 3.6 19.3 1.0
HD2 A:TYR575 3.6 23.4 1.0
O A:HOH1883 3.7 42.2 1.0
O A:HOH1885 3.8 49.2 1.0
CB A:VAL459 3.9 26.1 1.0
H8 A:L5E1102 3.9 25.1 1.0
O A:HOH2408 3.9 38.3 1.0
H3 A:L5E1102 4.0 27.3 1.0
C3 A:L5E1102 4.1 27.3 1.0
C9 A:L5E1102 4.1 20.9 1.0
CD2 A:TYR575 4.1 19.5 1.0
CG A:TYR575 4.1 18.7 1.0
C5 A:L5E1102 4.2 24.9 1.0
HG13 A:VAL459 4.3 31.7 1.0
H7 A:L5E1102 4.3 25.1 1.0
OH A:TYR580 4.4 18.0 1.0
O A:HOH2016 4.4 47.1 1.0
HG21 A:VAL459 4.4 33.2 1.0
O A:TYR575 4.4 21.2 1.0
H32 A:GOL1104 4.6 57.1 1.0
C4 A:L5E1102 4.6 27.1 1.0
HO3 A:GOL1104 4.7 57.6 1.0
CG2 A:VAL459 4.7 27.7 1.0
HH A:TYR580 4.8 21.6 1.0
O A:HOH2010 4.8 48.1 1.0
CZ A:TYR580 4.8 16.9 1.0
HE1 A:TYR580 4.8 19.2 1.0
HA A:VAL459 4.8 28.6 1.0
CA A:TYR575 4.8 20.2 1.0
H A:GLY460 4.9 26.1 1.0
H2 A:L5E1102 4.9 32.8 1.0

Bromine binding site 2 out of 2 in 6sbr

Go back to Bromine Binding Sites List in 6sbr
Bromine binding site 2 out of 2 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 Bromine with other atoms in the Br binding site number 2 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:Br1102

b:29.6
occ:0.70
 BR2 A:L5E1102 0.0 29.6 0.7
C4 A:L5E1102 1.9 27.1 1.0
H5 A:L5E1102 2.6 25.2 1.0
C3 A:L5E1102 2.8 27.3 1.0
C5 A:L5E1102 2.9 24.9 1.0
H2 A:L5E1102 2.9 32.8 1.0
C8 A:L5E1102 3.2 21.0 1.0
H13 A:L5E1102 3.4 21.8 1.0
HE2 A:TYR580 3.4 21.4 1.0
CE1 A:HIS496 3.7 16.5 1.0
NE2 A:HIS496 3.7 14.3 1.0
ND1 A:HIS496 3.9 15.7 1.0
CD2 A:HIS496 3.9 14.8 1.0
H6 A:L5E1102 3.9 25.2 1.0
HE1 A:HIS496 4.0 19.8 1.0
CG A:HIS496 4.0 15.4 1.0
O A:HOH2402 4.0 29.8 1.0
O2 A:L5E1102 4.0 18.2 1.0
C2 A:L5E1102 4.1 27.3 1.0
CE2 A:TYR580 4.1 17.9 1.0
C6 A:L5E1102 4.2 24.9 1.0
C10 A:L5E1102 4.2 19.4 1.0
HD1 A:HIS496 4.2 18.8 1.0
HD2 A:HIS496 4.3 17.8 1.0
HG22 A:VAL493 4.4 18.9 1.0
HD2 A:TYR580 4.4 19.8 1.0
HG13 A:VAL493 4.5 19.6 1.0
HB3 A:HIS496 4.6 16.9 1.0
OE2 A:GLU497 4.6 18.7 1.0
C1 A:L5E1102 4.6 28.2 1.0
ZN A:ZN1101 4.6 16.0 1.0
CD2 A:TYR580 4.7 16.5 1.0
HH A:TYR580 4.7 21.6 1.0
O1 A:L5E1102 4.7 18.5 1.0
CB A:HIS496 4.8 14.1 1.0
O A:HOH1602 4.8 17.5 1.0
HB2 A:HIS496 4.9 16.9 1.0
O2 A:GOL1104 4.9 47.0 1.0
HA A:VAL493 4.9 17.1 1.0
H1 A:L5E1102 4.9 32.8 1.0
HA3 A:GLY460 5.0 23.4 1.0
HG22 A:VAL523 5.0 19.5 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: Thu Jul 11 02:37:53 2024

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