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Manganese in PDB 5wew: Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound

Protein crystallography data

The structure of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound, PDB code: 5wew was solved by E.H.Klontz, E.J.Sundberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.75 / 3.18
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 120.399, 197.615, 117.027, 90.00, 90.00, 90.00
R / Rfree (%) 22.1 / 26.2

Other elements in 5wew:

The structure of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound also contains other interesting chemical elements:

Bromine (Br) 16 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound (pdb code 5wew). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 8 binding sites of Manganese where determined in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound, PDB code: 5wew:
Jump to Manganese binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Manganese binding site 1 out of 8 in 5wew

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Manganese binding site 1 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn201

b:21.4
occ:1.00
 NE2 B:HIS7 2.0 24.9 1.0
OE1 A:GLU113 2.1 26.4 1.0
O17 A:A81202 2.1 29.0 1.0
NE2 A:HIS67 2.1 22.1 1.0
CE1 B:HIS7 2.8 29.4 1.0
C16 A:A81202 3.1 31.7 1.0
CD A:GLU113 3.1 28.5 1.0
CD2 A:HIS67 3.1 24.8 1.0
CE1 A:HIS67 3.1 24.5 1.0
CD2 B:HIS7 3.2 27.9 1.0
OE2 A:GLU113 3.4 32.8 1.0
OG1 B:THR9 3.8 28.2 1.0
C18 A:A81202 3.9 29.4 1.0
N15 A:A81202 3.9 36.9 1.0
ND1 B:HIS7 4.0 36.0 1.0
CG B:HIS7 4.2 31.1 1.0
ND1 A:HIS67 4.2 23.6 1.0
CG A:HIS67 4.2 24.5 1.0
BR2 A:A81202 4.3 43.2 1.0
CB A:ALA69 4.4 27.7 1.0
CG A:GLU113 4.4 27.1 1.0
CE1 A:TYR103 4.6 34.8 1.0
CB A:GLU113 4.7 22.6 1.0
CB B:THR9 4.7 23.4 1.0
OH A:TYR65 4.8 28.1 1.0
OH A:TYR103 4.9 34.3 1.0

Manganese binding site 2 out of 8 in 5wew

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Manganese binding site 2 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn201

b:17.2
occ:1.00
 O17 B:A81202 2.0 25.9 1.0
NE2 A:HIS7 2.0 21.5 1.0
OE1 B:GLU113 2.0 22.7 1.0
NE2 B:HIS67 2.1 23.6 1.0
CE1 A:HIS7 2.7 28.2 1.0
C16 B:A81202 2.9 27.3 1.0
CD2 B:HIS67 3.0 24.2 1.0
CD B:GLU113 3.1 28.7 1.0
CE1 B:HIS67 3.1 24.9 1.0
CD2 A:HIS7 3.2 24.8 1.0
OE2 B:GLU113 3.4 33.5 1.0
OG1 A:THR9 3.7 28.6 1.0
N15 B:A81202 3.8 26.3 1.0
C18 B:A81202 3.8 24.9 1.0
ND1 A:HIS7 4.0 30.1 1.0
CG B:HIS67 4.2 24.0 1.0
ND1 B:HIS67 4.2 29.6 1.0
CG A:HIS7 4.2 29.8 1.0
BR2 B:A81202 4.3 35.1 1.0
CB B:ALA69 4.4 27.6 1.0
CG B:GLU113 4.4 31.6 1.0
CE1 B:TYR103 4.4 32.9 1.0
CB A:THR9 4.7 23.3 1.0
CB B:GLU113 4.7 27.6 1.0
OH B:TYR103 4.8 35.8 1.0
OH B:TYR65 4.9 30.0 1.0
N13 B:A81202 5.0 22.9 1.0
C12 B:A81202 5.0 24.4 1.0

Manganese binding site 3 out of 8 in 5wew

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Manganese binding site 3 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 3 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mn201

b:24.9
occ:1.00
 O17 C:A81202 2.0 31.7 1.0
OE1 C:GLU113 2.0 24.8 1.0
NE2 D:HIS7 2.0 22.3 1.0
NE2 C:HIS67 2.2 19.1 1.0
C16 C:A81202 2.8 34.1 1.0
CE1 D:HIS7 2.8 28.4 1.0
CD C:GLU113 2.8 27.2 1.0
OE2 C:GLU113 3.1 25.9 1.0
CE1 C:HIS67 3.1 21.6 1.0
CD2 D:HIS7 3.2 28.6 1.0
CD2 C:HIS67 3.3 20.2 1.0
C18 C:A81202 3.6 33.8 1.0
N15 C:A81202 3.7 32.8 1.0
OG1 D:THR9 3.8 39.7 1.0
ND1 D:HIS7 4.0 33.4 1.0
BR2 C:A81202 4.0 38.4 1.0
CG D:HIS7 4.2 32.0 1.0
ND1 C:HIS67 4.3 22.4 1.0
CG C:GLU113 4.3 28.9 1.0
CG C:HIS67 4.4 22.1 1.0
CE1 C:TYR103 4.4 28.5 1.0
CB C:ALA69 4.6 25.8 1.0
OH C:TYR103 4.6 34.2 1.0
CB C:GLU113 4.7 25.4 1.0
CB D:THR9 4.7 30.7 1.0
C12 C:A81202 4.7 36.5 1.0
N13 C:A81202 4.8 34.4 1.0
OH C:TYR65 4.8 26.8 1.0

Manganese binding site 4 out of 8 in 5wew

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Manganese binding site 4 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 4 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mn201

b:24.9
occ:1.00
 NE2 C:HIS7 1.9 27.1 1.0
OE1 D:GLU113 2.0 27.4 1.0
O17 D:A81202 2.0 28.9 1.0
NE2 D:HIS67 2.3 23.6 1.0
CE1 C:HIS7 2.7 34.4 1.0
CD D:GLU113 2.9 29.3 1.0
C16 D:A81202 2.9 32.6 1.0
OE2 D:GLU113 3.1 25.7 1.0
CD2 C:HIS7 3.1 34.2 1.0
CE1 D:HIS67 3.2 20.7 1.0
CD2 D:HIS67 3.3 23.3 1.0
C18 D:A81202 3.7 34.3 1.0
N15 D:A81202 3.8 27.7 1.0
OG1 C:THR9 3.8 33.3 1.0
ND1 C:HIS7 3.9 33.4 1.0
CG C:HIS7 4.1 36.8 1.0
BR2 D:A81202 4.2 41.8 1.0
CE2 D:TYR103 4.2 28.8 1.0
CG D:GLU113 4.3 31.7 1.0
CB D:ALA69 4.3 29.0 1.0
ND1 D:HIS67 4.4 22.1 1.0
CG D:HIS67 4.4 19.3 1.0
OH D:TYR103 4.5 34.1 1.0
CB D:GLU113 4.7 26.9 1.0
OH D:TYR65 4.8 26.4 1.0
CB C:THR9 4.8 25.8 1.0
C12 D:A81202 4.9 36.1 1.0
N13 D:A81202 4.9 30.5 1.0
CZ D:TYR103 4.9 31.0 1.0

Manganese binding site 5 out of 8 in 5wew

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Manganese binding site 5 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 5 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mn201

b:47.1
occ:1.00
 O17 E:A81202 1.8 53.4 1.0
OE1 E:GLU113 1.9 52.2 1.0
NE2 E:HIS67 2.0 41.5 1.0
NE2 F:HIS7 2.2 41.1 1.0
C16 E:A81202 2.8 56.9 1.0
CD E:GLU113 2.8 59.0 1.0
CD2 E:HIS67 2.9 44.1 1.0
CE1 F:HIS7 3.0 47.4 1.0
CE1 E:HIS67 3.0 49.8 1.0
OE2 E:GLU113 3.1 59.4 1.0
CD2 F:HIS7 3.4 42.4 1.0
N15 E:A81202 3.5 57.6 1.0
C18 E:A81202 3.8 54.5 1.0
CE1 E:TYR103 3.9 56.6 1.0
OG1 F:THR9 4.1 48.1 1.0
ND1 E:HIS67 4.1 53.5 1.0
CG E:HIS67 4.1 47.7 1.0
ND1 F:HIS7 4.2 50.1 1.0
CG E:GLU113 4.2 59.8 1.0
CG F:HIS7 4.4 43.4 1.0
BR2 E:A81202 4.5 64.0 1.0
OH E:TYR103 4.5 74.2 1.0
CB E:ALA69 4.5 48.8 1.0
CB E:GLU113 4.6 55.9 1.0
CZ E:TYR103 4.7 60.1 1.0
N13 E:A81202 4.7 60.7 1.0
CD1 E:TYR103 4.7 61.3 1.0
C12 E:A81202 4.8 58.2 1.0
OH E:TYR65 4.9 49.6 1.0
CB F:THR9 4.9 48.8 1.0

Manganese binding site 6 out of 8 in 5wew

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Manganese binding site 6 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 6 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Mn201

b:25.2
occ:1.00
 OE1 F:GLU113 2.1 44.7 1.0
NE2 F:HIS67 2.1 30.5 1.0
O28 F:A81203 2.2 44.6 1.0
NE2 E:HIS7 2.2 36.5 1.0
CE1 E:HIS7 2.9 40.1 1.0
CE1 F:HIS67 3.0 40.7 1.0
CD F:GLU113 3.0 48.0 1.0
C27 F:A81203 3.0 46.5 1.0
CD2 F:HIS67 3.1 37.5 1.0
OE2 F:GLU113 3.2 41.3 1.0
CD2 E:HIS7 3.4 39.0 1.0
OG1 E:THR9 3.7 43.7 1.0
N26 F:A81203 3.8 50.9 1.0
C29 F:A81203 3.9 46.9 1.0
CE2 F:TYR103 4.0 48.8 1.0
ND1 F:HIS67 4.1 45.3 1.0
ND1 E:HIS7 4.1 40.7 1.0
CG F:HIS67 4.2 45.2 1.0
OH F:TYR103 4.2 58.8 1.0
CG F:GLU113 4.4 45.5 1.0
CG E:HIS7 4.4 43.5 1.0
BR F:A81203 4.5 57.2 1.0
CB F:ALA69 4.5 37.0 1.0
CZ F:TYR103 4.6 53.0 1.0
OH F:TYR65 4.7 39.4 1.0
CB F:GLU113 4.7 37.9 1.0
CB E:THR9 4.8 43.5 1.0
N24 F:A81203 4.9 50.0 1.0
C23 F:A81203 5.0 51.0 1.0

Manganese binding site 7 out of 8 in 5wew

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Manganese binding site 7 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 7 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Mn201

b:23.0
occ:1.00
 O28 G:A81202 1.7 36.5 1.0
NE2 H:HIS7 2.0 29.7 1.0
OE1 G:GLU113 2.1 36.7 1.0
NE2 G:HIS67 2.1 33.8 1.0
CE1 H:HIS7 2.6 35.3 1.0
C27 G:A81202 2.8 44.8 1.0
CE1 G:HIS67 3.0 38.5 1.0
CD G:GLU113 3.0 41.0 1.0
CD2 G:HIS67 3.2 34.9 1.0
CD2 H:HIS7 3.3 32.2 1.0
OE2 G:GLU113 3.3 32.5 1.0
N26 G:A81202 3.6 42.3 1.0
OG1 H:THR9 3.7 26.3 1.0
C29 G:A81202 3.7 46.2 1.0
ND1 H:HIS7 3.9 38.0 1.0
CE1 G:TYR103 4.0 47.1 1.0
ND1 G:HIS67 4.1 39.1 1.0
CG H:HIS7 4.2 33.5 1.0
CG G:HIS67 4.2 31.4 1.0
OH G:TYR103 4.3 43.0 1.0
BR G:A81202 4.3 48.7 1.0
CG G:GLU113 4.4 45.4 1.0
OH G:TYR65 4.5 57.9 1.0
CB G:ALA69 4.5 29.8 1.0
CZ G:TYR103 4.6 49.8 1.0
CB H:THR9 4.7 27.4 1.0
CB G:GLU113 4.8 38.3 1.0
N24 G:A81202 4.8 47.4 1.0
C23 G:A81202 4.9 46.6 1.0
CD1 G:TYR103 4.9 45.4 1.0

Manganese binding site 8 out of 8 in 5wew

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Manganese binding site 8 out of 8 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 8 of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY1) Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Mn201

b:26.5
occ:1.00
 O28 F:A81202 1.7 42.5 1.0
OE1 H:GLU113 2.0 36.9 1.0
NE2 H:HIS67 2.1 32.5 1.0
NE2 G:HIS7 2.2 35.4 1.0
C27 F:A81202 2.8 49.1 1.0
CE1 G:HIS7 2.8 39.6 1.0
CD H:GLU113 2.9 40.1 1.0
CE1 H:HIS67 3.0 32.4 1.0
CD2 H:HIS67 3.1 35.9 1.0
OE2 H:GLU113 3.2 45.6 1.0
CD2 G:HIS7 3.4 35.8 1.0
N26 F:A81202 3.6 51.9 1.0
C29 F:A81202 3.8 40.5 1.0
OG1 G:THR9 4.0 35.8 1.0
ND1 G:HIS7 4.0 35.6 1.0
ND1 H:HIS67 4.1 31.4 1.0
CE2 H:TYR103 4.1 46.2 1.0
CG H:HIS67 4.2 29.7 1.0
CG H:GLU113 4.3 44.5 1.0
CG G:HIS7 4.4 33.6 1.0
BR F:A81202 4.4 54.7 1.0
OH H:TYR103 4.5 48.9 1.0
CB H:ALA69 4.6 35.1 1.0
CB H:GLU113 4.7 39.0 1.0
OH H:TYR65 4.8 38.2 1.0
CZ H:TYR103 4.8 51.4 1.0
N24 F:A81202 4.9 41.6 1.0
C23 F:A81202 5.0 38.0 1.0
CB G:THR9 5.0 31.1 1.0
CD2 H:TYR103 5.0 41.5 1.0

Reference:

A.D.Tomich, E.H.Klontz, D.Deredge, J.P.Barnard, C.L.Mcelheny, M.L.Eshbach, O.A.Weisz, P.Wintrode, Y.Doi, E.J.Sundberg, N.Sluis-Cremer. Small-Molecule Inhibitor of Fosa Expands Fosfomycin Activity to Multidrug-Resistant Gram-Negative Pathogens. Antimicrob. Agents V. 63 2019CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 30642934
DOI: 10.1128/AAC.01524-18
Page generated: Sun Oct 6 03:21:04 2024

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