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Cobalt in PDB 5faq: Oxa-48 in Complex with Fpi-1465

Enzymatic activity of Oxa-48 in Complex with Fpi-1465

All present enzymatic activity of Oxa-48 in Complex with Fpi-1465:
3.5.2.6;

Protein crystallography data

The structure of Oxa-48 in Complex with Fpi-1465, PDB code: 5faq 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) 43.64 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 72.760, 75.470, 106.970, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21

Other elements in 5faq:

The structure of Oxa-48 in Complex with Fpi-1465 also contains other interesting chemical elements:

Cadmium (Cd) 3 atoms
Chlorine (Cl) 1 atom

Cobalt Binding Sites:

The binding sites of Cobalt atom in the Oxa-48 in Complex with Fpi-1465 (pdb code 5faq). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 6 binding sites of Cobalt where determined in the Oxa-48 in Complex with Fpi-1465, PDB code: 5faq:
Jump to Cobalt binding site number: 1; 2; 3; 4; 5; 6;

Cobalt binding site 1 out of 6 in 5faq

Go back to Cobalt Binding Sites List in 5faq
Cobalt binding site 1 out of 6 in the Oxa-48 in Complex with Fpi-1465


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-1465 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Co306

b:26.3
occ:0.50
 CO B:CO303 3.8 31.0 0.5
OE1 B:GLU147 4.2 22.9 1.0
O B:ASN146 4.7 22.9 1.0

Cobalt binding site 2 out of 6 in 5faq

Go back to Cobalt Binding Sites List in 5faq
Cobalt binding site 2 out of 6 in the Oxa-48 in Complex with Fpi-1465


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-1465 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co301

b:48.1
occ:1.00
 ND1 B:HIS34 2.4 37.1 1.0
OE2 B:GLU37 2.4 82.0 1.0
OE1 B:GLU256 2.5 52.8 1.0
CE1 B:HIS34 3.1 36.0 1.0
CD B:GLU256 3.1 49.2 1.0
CD B:GLU37 3.4 83.1 1.0
CG B:HIS34 3.5 34.9 1.0
CG B:GLU256 3.6 41.5 1.0
OE1 B:GLU37 3.8 90.1 1.0
CB B:HIS34 4.0 35.0 1.0
OE2 B:GLU256 4.1 57.8 1.0
CB B:GLU256 4.1 35.5 1.0
CA B:HIS34 4.1 38.1 1.0
NE2 B:HIS34 4.3 34.5 1.0
CD2 B:HIS34 4.5 32.6 1.0
CG B:GLU37 4.7 72.8 1.0
O B:HOH425 4.7 38.6 1.0
N B:HIS34 4.9 37.9 1.0
CE1 B:HIS38 4.9 41.6 1.0

Cobalt binding site 3 out of 6 in 5faq

Go back to Cobalt Binding Sites List in 5faq
Cobalt binding site 3 out of 6 in the Oxa-48 in Complex with Fpi-1465


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-1465 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co302

b:12.1
occ:0.70
 CO B:CO305 1.3 19.1 1.0
OE1 B:GLU147 2.3 22.9 1.0
OE2 B:GLU147 2.6 24.3 1.0
CD B:GLU147 2.8 23.2 1.0
CD2 B:HIS140 4.1 26.3 1.0
OD1 B:ASP143 4.2 22.4 1.0
CG B:GLU147 4.3 23.2 1.0
NE2 B:HIS140 4.9 29.5 1.0
O B:HIS140 5.0 22.5 1.0
CG B:HIS140 5.0 27.3 1.0

Cobalt binding site 4 out of 6 in 5faq

Go back to Cobalt Binding Sites List in 5faq
Cobalt binding site 4 out of 6 in the Oxa-48 in Complex with Fpi-1465


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-1465 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co303

b:31.0
occ:0.50
 NE2 B:HIS140 2.3 29.5 1.0
CE1 B:HIS140 3.1 30.3 1.0
CD2 B:HIS140 3.3 26.3 1.0
CO A:CO306 3.8 26.3 0.5
ND1 B:HIS140 4.3 28.5 1.0
CG B:HIS140 4.4 27.3 1.0
OE1 B:GLU147 4.4 22.9 1.0
O B:GLU147 5.0 21.5 1.0

Cobalt binding site 5 out of 6 in 5faq

Go back to Cobalt Binding Sites List in 5faq
Cobalt binding site 5 out of 6 in the Oxa-48 in Complex with Fpi-1465


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-1465 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co304

b:56.7
occ:1.00
 O B:HOH572 2.5 36.9 1.0
CD2 B:HIS90 3.0 32.4 1.0
ND1 A:HIS178 3.2 25.6 1.0
O A:HOH443 3.3 32.1 1.0
NE2 B:HIS90 3.4 34.2 1.0
CG B:HIS90 3.9 29.0 1.0
CE1 A:HIS178 4.0 24.7 1.0
CG A:HIS178 4.2 20.9 1.0
CA A:HIS178 4.2 20.1 1.0
CE1 B:HIS90 4.4 31.4 1.0
CB A:HIS178 4.4 22.4 1.0
ND1 B:HIS90 4.6 31.8 1.0
CB B:HIS90 4.6 26.2 1.0
O A:HIS178 4.7 18.2 1.0
C A:HIS178 4.8 20.2 1.0
CE2 A:TYR177 4.9 17.2 1.0
O A:TYR177 5.0 18.5 1.0

Cobalt binding site 6 out of 6 in 5faq

Go back to Cobalt Binding Sites List in 5faq
Cobalt binding site 6 out of 6 in the Oxa-48 in Complex with Fpi-1465


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-1465 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Co305

b:19.1
occ:1.00
 CO B:CO302 1.3 12.1 0.7
OE1 B:GLU147 2.4 22.9 1.0
OE2 B:GLU147 2.6 24.3 1.0
CD B:GLU147 2.8 23.2 1.0
CD2 B:HIS140 3.0 26.3 1.0
CG B:HIS140 3.8 27.3 1.0
CB B:HIS140 4.0 23.6 1.0
NE2 B:HIS140 4.1 29.5 1.0
CA B:HIS140 4.1 22.0 1.0
O B:HIS140 4.1 22.5 1.0
OD1 B:ASP143 4.3 22.4 1.0
CG B:GLU147 4.3 23.2 1.0
C B:HIS140 4.6 21.6 1.0
CB B:GLU147 4.9 24.6 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 17:52:26 2024

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