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Zinc in PDB 1jjt: Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)

Enzymatic activity of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)

All present enzymatic activity of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1):
3.5.2.6;

Protein crystallography data

The structure of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1), PDB code: 1jjt was solved by P.M.D.Fitzgerald, N.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.800, 45.180, 64.510, 90.00, 100.32, 90.00
R / Rfree (%) 19.9 / 29.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) (pdb code 1jjt). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1), PDB code: 1jjt:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 1jjt

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Zinc binding site 1 out of 6 in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn251

b:17.6
occ:1.00
 NE2 A:HIS139 1.9 22.9 1.0
ND1 A:HIS79 2.0 13.5 1.0
O3 A:BDS250 2.1 19.9 1.0
NE2 A:HIS77 2.1 18.4 1.0
O4 A:BDS250 2.7 19.5 1.0
C2 A:BDS250 2.7 26.0 1.0
CE1 A:HIS139 2.8 15.3 1.0
CD2 A:HIS77 3.0 14.6 1.0
CG A:HIS79 3.0 14.7 1.0
CD2 A:HIS139 3.0 19.4 1.0
CE1 A:HIS79 3.0 11.4 1.0
CE1 A:HIS77 3.2 27.4 1.0
CB A:HIS79 3.3 15.8 1.0
ZN A:ZN252 3.6 18.4 1.0
SG A:CYS158 3.9 20.0 1.0
OD1 A:ASP81 4.0 19.9 1.0
ND1 A:HIS139 4.0 15.7 1.0
CG A:HIS139 4.1 20.7 1.0
CD2 A:HIS79 4.1 14.7 1.0
O17 A:BDS250 4.1 18.8 1.0
CB A:CYS158 4.1 19.5 1.0
NE2 A:HIS79 4.1 12.1 1.0
CG A:HIS77 4.2 14.7 1.0
C1 A:BDS250 4.2 22.6 1.0
ND1 A:HIS77 4.2 15.2 1.0
OD2 A:ASP81 4.4 23.7 1.0
C16 A:BDS250 4.6 29.1 1.0
CG A:ASP81 4.6 23.0 1.0
CA A:HIS79 4.7 16.2 1.0
CG2 A:THR140 4.7 26.5 1.0

Zinc binding site 2 out of 6 in 1jjt

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Zinc binding site 2 out of 6 in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn252

b:18.4
occ:1.00
 OD2 A:ASP81 2.0 23.7 1.0
NE2 A:HIS197 2.1 14.0 1.0
O3 A:BDS250 2.1 19.9 1.0
SG A:CYS158 2.3 20.0 1.0
O17 A:BDS250 2.4 18.8 1.0
C2 A:BDS250 2.9 26.0 1.0
CD2 A:HIS197 3.0 20.2 1.0
CE1 A:HIS197 3.1 15.8 1.0
CG A:ASP81 3.1 23.0 1.0
C1 A:BDS250 3.2 22.6 1.0
CB A:CYS158 3.4 19.5 1.0
C16 A:BDS250 3.4 29.1 1.0
OD1 A:ASP81 3.5 19.9 1.0
ZN A:ZN251 3.6 17.6 1.0
C15 A:BDS250 3.8 22.1 1.0
O4 A:BDS250 4.0 19.5 1.0
CG A:HIS197 4.2 15.3 1.0
ND1 A:HIS197 4.2 23.0 1.0
C19 A:BDS250 4.2 32.9 1.0
NE2 A:HIS139 4.3 22.9 1.0
NE2 A:HIS77 4.3 18.4 1.0
CE1 A:HIS77 4.4 27.4 1.0
CB A:ASP81 4.4 14.2 1.0
CB A:SER196 4.5 15.3 1.0
O18 A:BDS250 4.6 18.8 1.0
CE1 A:HIS139 4.6 15.3 1.0
CA A:CYS158 4.6 12.9 1.0
C5 A:BDS250 4.6 31.0 1.0
OG A:SER196 4.7 22.7 1.0
CE A:LYS33 4.7 15.7 1.0
CD A:LYS33 4.9 9.7 1.0
C6 A:BDS250 5.0 48.2 1.0

Zinc binding site 3 out of 6 in 1jjt

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Zinc binding site 3 out of 6 in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn261

b:20.9
occ:1.00
 O A:ACT260 1.8 42.0 1.0
OE1 A:GLU199 2.0 19.3 1.0
NE2 A:HIS34 2.0 21.1 1.0
O A:HOH1016 2.0 17.2 1.0
OXT A:ACT260 2.3 31.9 1.0
C A:ACT260 2.3 12.9 1.0
OE2 A:GLU199 2.5 26.2 1.0
CD A:GLU199 2.5 21.1 1.0
CD2 A:HIS34 2.9 14.4 1.0
CE1 A:HIS34 3.0 22.5 1.0
O A:HOH1311 3.6 45.4 1.0
CH3 A:ACT260 3.8 16.1 1.0
OG1 A:THR20 4.0 19.2 1.0
CG A:GLU199 4.0 19.3 1.0
CG A:HIS34 4.0 22.1 1.0
ND1 A:HIS34 4.1 23.0 1.0
CG2 A:THR20 4.2 21.9 1.0
NZ A:LYS8 4.4 24.9 1.0
O A:HOH1116 4.4 29.3 1.0
CB A:THR20 4.8 17.6 1.0
CB A:GLU199 4.8 13.2 1.0
CA A:GLU199 4.9 12.2 1.0

Zinc binding site 4 out of 6 in 1jjt

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Zinc binding site 4 out of 6 in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn251

b:14.9
occ:1.00
 NE2 B:HIS139 1.9 12.7 1.0
ND1 B:HIS79 2.0 15.2 1.0
O3 B:BDS250 2.0 19.9 1.0
NE2 B:HIS77 2.1 17.9 1.0
C2 B:BDS250 2.8 22.2 1.0
CE1 B:HIS139 2.8 13.4 1.0
O4 B:BDS250 2.8 16.4 1.0
CD2 B:HIS77 2.9 10.7 1.0
CD2 B:HIS139 3.0 12.9 1.0
CG B:HIS79 3.0 17.2 1.0
CE1 B:HIS79 3.0 18.1 1.0
CE1 B:HIS77 3.2 19.8 1.0
CB B:HIS79 3.3 20.8 1.0
ZN B:ZN252 3.6 15.5 1.0
OD1 B:ASP81 3.9 16.5 1.0
SG B:CYS158 3.9 15.8 1.0
ND1 B:HIS139 4.0 13.4 1.0
CG B:HIS139 4.1 13.5 1.0
O17 B:BDS250 4.1 18.6 1.0
NE2 B:HIS79 4.1 16.7 1.0
CB B:CYS158 4.1 20.0 1.0
CD2 B:HIS79 4.1 14.8 1.0
CG B:HIS77 4.2 12.9 1.0
ND1 B:HIS77 4.3 14.3 1.0
C1 B:BDS250 4.3 13.5 1.0
OD2 B:ASP81 4.4 11.7 1.0
CG B:ASP81 4.6 12.7 1.0
CG2 B:THR140 4.6 20.8 1.0
C16 B:BDS250 4.7 17.2 1.0
CA B:HIS79 4.8 16.0 1.0
C6 B:BDS250 4.9 14.6 1.0

Zinc binding site 5 out of 6 in 1jjt

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Zinc binding site 5 out of 6 in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn252

b:15.5
occ:1.00
 OD2 B:ASP81 2.0 11.7 1.0
NE2 B:HIS197 2.1 15.6 1.0
O3 B:BDS250 2.1 19.9 1.0
SG B:CYS158 2.3 15.8 1.0
O17 B:BDS250 2.5 18.6 1.0
C2 B:BDS250 2.9 22.2 1.0
CD2 B:HIS197 3.0 9.8 1.0
CG B:ASP81 3.1 12.7 1.0
C1 B:BDS250 3.1 13.5 1.0
CE1 B:HIS197 3.1 16.6 1.0
C16 B:BDS250 3.4 17.2 1.0
CB B:CYS158 3.4 20.0 1.0
OD1 B:ASP81 3.4 16.5 1.0
ZN B:ZN251 3.6 14.9 1.0
C15 B:BDS250 3.6 15.1 1.0
O4 B:BDS250 3.9 16.4 1.0
CG B:HIS197 4.2 13.8 1.0
ND1 B:HIS197 4.2 8.9 1.0
NE2 B:HIS77 4.2 17.9 1.0
CE1 B:HIS77 4.3 19.8 1.0
C19 B:BDS250 4.3 13.0 1.0
NE2 B:HIS139 4.3 12.7 1.0
CB B:ASP81 4.4 10.8 1.0
CB B:SER196 4.5 13.7 1.0
O18 B:BDS250 4.5 15.2 1.0
CA B:CYS158 4.6 15.3 1.0
C5 B:BDS250 4.6 11.3 1.0
CE1 B:HIS139 4.6 13.4 1.0
CE B:LYS33 4.7 19.0 1.0
C7 B:BDS250 4.7 32.0 1.0
OG B:SER196 4.7 16.2 1.0
CD B:LYS33 4.7 15.7 1.0
C6 B:BDS250 4.9 14.6 1.0

Zinc binding site 6 out of 6 in 1jjt

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Zinc binding site 6 out of 6 in the Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Imp-1 Metallo Beta-Lactamase From Pseudomonas Aeruginosa in Complex with A Biaryl Succinic Acid Inhibitor (1) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn261

b:20.7
occ:1.00
 O B:ACT260 1.8 61.4 1.0
OE2 B:GLU199 1.9 15.7 1.0
NE2 B:HIS34 2.0 16.6 1.0
OXT B:ACT260 2.3 51.9 1.0
C B:ACT260 2.4 48.6 1.0
CD B:GLU199 2.5 23.1 1.0
OE1 B:GLU199 2.5 19.9 1.0
CD2 B:HIS34 2.9 13.2 1.0
CE1 B:HIS34 3.0 25.5 1.0
CH3 B:ACT260 3.9 68.3 1.0
CG B:GLU199 4.0 28.7 1.0
OG1 B:THR20 4.0 14.4 1.0
ND1 B:HIS34 4.1 30.1 1.0
CG B:HIS34 4.1 19.2 1.0
O B:HOH1062 4.1 24.5 1.0
CG2 B:THR20 4.5 15.1 1.0
OE1 B:GLU10 4.8 27.6 1.0
CB B:THR20 4.9 13.0 1.0

Reference:

J.H.Toney, G.G.Hammond, P.M.Fitzgerald, N.Sharma, J.M.Balkovec, G.P.Rouen, S.H.Olson, M.L.Hammond, M.L.Greenlee, Y.D.Gao. Succinic Acids As Potent Inhibitors of Plasmid-Borne Imp-1 Metallo-Beta-Lactamase. J.Biol.Chem. V. 276 31913 2001.
ISSN: ISSN 0021-9258
PubMed: 11390410
DOI: 10.1074/JBC.M104742200
Page generated: Sun Oct 13 03:35:41 2024

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