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Cobalt in PDB 5fas: Oxa-48 in Complex with Fpi-1523

Enzymatic activity of Oxa-48 in Complex with Fpi-1523

All present enzymatic activity of Oxa-48 in Complex with Fpi-1523:
3.5.2.6;

Protein crystallography data

The structure of Oxa-48 in Complex with Fpi-1523, PDB code: 5fas was solved by A.M.King, D.T.King, S.French, E.Brouillette, A.Asli, A.N.Alexander, M.Vuckovic, S.N.Maiti, T.R.Parr, E.D.Brown, F.Malouin, N.C.J.Strynadka, G.D.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.62 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.080, 75.800, 106.670, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / 17.8

Other elements in 5fas:

The structure of Oxa-48 in Complex with Fpi-1523 also contains other interesting chemical elements:

Cadmium (Cd) 2 atoms
Chlorine (Cl) 1 atom

Cobalt Binding Sites:

The binding sites of Cobalt atom in the Oxa-48 in Complex with Fpi-1523 (pdb code 5fas). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 7 binding sites of Cobalt where determined in the Oxa-48 in Complex with Fpi-1523, PDB code: 5fas:
Jump to Cobalt binding site number: 1; 2; 3; 4; 5; 6; 7;

Cobalt binding site 1 out of 7 in 5fas

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Cobalt binding site 1 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co305

b:19.4
occ:1.00
 CO A:CO306 1.3 19.1 1.0
OE1 A:GLU147 2.2 21.0 1.0
OE2 A:GLU147 2.5 22.5 1.0
CD A:GLU147 2.6 22.4 1.0
O A:HOH438 2.9 23.4 1.0
O A:HOH609 3.4 48.9 1.0
ND1 A:HIS140 3.9 30.0 1.0
CG A:GLU147 4.2 19.1 1.0
OD1 A:ASP143 4.2 20.4 1.0
CE1 A:HIS140 4.6 21.5 1.0
O A:HIS140 4.9 21.7 1.0
O A:HOH618 4.9 47.8 1.0
CG A:HIS140 5.0 19.8 1.0
CB A:GLU147 5.0 19.3 1.0

Cobalt binding site 2 out of 7 in 5fas

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Cobalt binding site 2 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co306

b:19.1
occ:1.00
 CO A:CO305 1.3 19.4 1.0
O A:HOH438 2.0 23.4 1.0
OE1 A:GLU147 2.4 21.0 1.0
OE2 A:GLU147 2.5 22.5 1.0
CD A:GLU147 2.8 22.4 1.0
ND1 A:HIS140 2.9 30.0 1.0
CE1 A:HIS140 3.8 21.5 1.0
CG A:HIS140 3.8 19.8 1.0
CB A:HIS140 4.0 21.2 1.0
O A:HIS140 4.1 21.7 1.0
CA A:HIS140 4.1 17.7 1.0
CG A:GLU147 4.2 19.1 1.0
OD1 A:ASP143 4.3 20.4 1.0
O A:HOH609 4.4 48.9 1.0
C A:HIS140 4.5 16.6 1.0
CB A:GLU147 4.8 19.3 1.0
NE2 A:HIS140 4.9 26.9 1.0
CD2 A:HIS140 5.0 24.2 1.0

Cobalt binding site 3 out of 7 in 5fas

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Cobalt binding site 3 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 3 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co307

b:19.9
occ:1.00
 ND1 A:HIS34 2.1 26.0 1.0
O A:HOH613 2.2 33.5 1.0
OE2 A:GLU37 2.3 24.2 1.0
O A:HOH572 2.4 27.9 1.0
OE1 A:GLU256 2.5 21.8 1.0
CE1 A:HIS34 2.7 24.3 1.0
CD A:GLU37 3.1 38.9 1.0
OE1 A:GLU37 3.2 30.4 1.0
CD A:GLU256 3.3 21.1 1.0
CG A:HIS34 3.3 21.9 1.0
CD A:CD304 3.4 19.9 1.0
NE2 A:HIS34 3.9 29.3 1.0
OE2 A:GLU256 3.9 25.9 1.0
CB A:HIS34 3.9 21.4 1.0
CG A:GLU256 4.1 18.8 1.0
CB A:GLU256 4.1 18.5 1.0
CD2 A:HIS34 4.2 22.1 1.0
CA A:HIS34 4.2 22.5 1.0
CG A:GLU37 4.5 44.9 1.0
O A:HOH612 4.7 41.6 1.0
O A:HOH424 4.7 22.2 1.0
N A:HIS34 4.9 23.9 1.0

Cobalt binding site 4 out of 7 in 5fas

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Cobalt binding site 4 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 4 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co301

b:23.0
occ:0.50
 O B:HOH527 2.0 29.6 1.0
NE2 B:HIS140 2.1 25.4 1.0
CE1 B:HIS140 2.9 29.6 1.0
CD2 B:HIS140 3.3 28.6 1.0
CO B:CO302 3.8 20.6 0.5
ND1 B:HIS140 4.1 27.4 1.0
CG B:HIS140 4.3 25.3 1.0
OE1 B:GLU147 4.3 21.9 1.0
O B:GLU147 4.8 25.5 1.0

Cobalt binding site 5 out of 7 in 5fas

Go back to Cobalt Binding Sites List in 5fas
Cobalt binding site 5 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 5 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co302

b:20.6
occ:0.50
 CO B:CO301 3.8 23.0 0.5
OE1 B:GLU147 4.2 21.9 1.0
O B:HOH527 4.4 29.6 1.0
O B:ASN146 4.7 22.4 1.0

Cobalt binding site 6 out of 7 in 5fas

Go back to Cobalt Binding Sites List in 5fas
Cobalt binding site 6 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 6 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co303

b:45.6
occ:1.00
 OE2 B:GLU37 2.2 93.9 1.0
ND1 B:HIS34 2.3 30.8 1.0
OE2 B:GLU256 2.4 47.5 1.0
CD B:GLU37 2.9 90.4 1.0
OE1 B:GLU37 3.0 78.1 1.0
CE1 B:HIS34 3.0 32.8 1.0
CD B:GLU256 3.2 46.3 1.0
CG B:HIS34 3.5 30.3 1.0
OE1 B:GLU256 3.9 58.1 1.0
CB B:HIS34 4.0 33.2 1.0
CG B:GLU256 4.0 37.0 1.0
CB B:GLU256 4.1 33.0 1.0
CA B:HIS34 4.1 34.7 1.0
NE2 B:HIS34 4.3 33.8 1.0
CG B:GLU37 4.3 80.8 1.0
CD2 B:HIS34 4.5 28.5 1.0
N B:HIS34 4.8 36.8 1.0
CB B:GLU37 4.9 71.4 1.0
NE2 B:HIS38 4.9 47.1 1.0

Cobalt binding site 7 out of 7 in 5fas

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Cobalt binding site 7 out of 7 in the Oxa-48 in Complex with Fpi-1523


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 7 of Oxa-48 in Complex with Fpi-1523 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co305

b:29.0
occ:0.50
 O A:HOH648 2.2 37.9 1.0
CD2 B:HIS90 3.0 34.2 1.0
ND1 A:HIS178 3.3 23.4 1.0
NE2 B:HIS90 3.5 33.7 1.0
CG B:HIS90 3.8 27.3 1.0
CE1 A:HIS178 4.1 22.7 1.0
CG A:HIS178 4.3 20.6 1.0
CA A:HIS178 4.4 19.8 1.0
CE1 B:HIS90 4.4 34.0 1.0
CB B:HIS90 4.5 26.0 1.0
CB A:HIS178 4.5 22.4 1.0
ND1 B:HIS90 4.6 36.7 1.0
O A:HIS178 4.7 19.3 1.0
CE1 A:TYR177 4.9 18.6 1.0
C A:HIS178 4.9 20.7 1.0

Reference:

A.M.King, D.T.King, S.French, E.Brouillette, A.Asli, J.A.Alexander, M.Vuckovic, S.N.Maiti, T.R.Parr, E.D.Brown, F.Malouin, N.C.Strynadka, G.D.Wright. Structural and Kinetic Characterization of Diazabicyclooctanes As Dual Inhibitors of Both Serine-Beta-Lactamases and Penicillin-Binding Proteins. Acs Chem.Biol. V. 11 864 2016.
ISSN: ESSN 1554-8937
PubMed: 26731698
DOI: 10.1021/ACSCHEMBIO.5B00944
Page generated: Tue Jul 30 17:52:39 2024

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