Atomistry » Zinc » PDB 1kjz-1kys » 1kr3
Atomistry »
  Zinc »
    PDB 1kjz-1kys »
      1kr3 »

Zinc in PDB 1kr3: Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.

Enzymatic activity of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.

All present enzymatic activity of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050., PDB code: 1kr3 was solved by D.J.Payne, J.A.Hueso-Rodrguez, H.Boyd, N.O.Concha, C.A.Janson, M.Gilpin, J.H.Bateson, C.Cheever, N.L.Niconovich, S.Pearson, S.Rittenhouse, D.Tew, E.Dez, P.Prez, J.De La Fuente, M.Rees, A.Rivera-Sagredo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.07 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 41.800, 44.200, 58.500, 92.80, 95.30, 98.00
R / Rfree (%) n/a / n/a

Other elements in 1kr3:

The structure of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050. also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050. (pdb code 1kr3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050., PDB code: 1kr3:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 1kr3

Go back to Zinc Binding Sites List in 1kr3
Zinc binding site 1 out of 4 in the Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:26.3
occ:1.00
 NE2 A:HIS99 2.1 15.6 1.0
ND1 A:HIS101 2.4 19.2 1.0
NE2 A:HIS162 2.4 16.1 1.0
CD2 A:HIS162 3.1 15.9 1.0
CE1 A:HIS99 3.1 17.1 1.0
CD2 A:HIS99 3.2 18.5 1.0
CG A:HIS101 3.3 19.6 1.0
ZN A:ZN302 3.4 55.5 1.0
CE1 A:HIS162 3.4 15.3 1.0
CE1 A:HIS101 3.4 18.0 1.0
CB A:HIS101 3.4 20.3 1.0
O16 A:113602 3.9 37.1 1.0
OD1 A:ASP103 4.0 36.7 1.0
CG A:HIS162 4.2 14.8 1.0
ND1 A:HIS99 4.2 15.1 1.0
CG A:HIS99 4.3 16.1 1.0
ND1 A:HIS162 4.3 14.9 1.0
SG A:CYS181 4.4 30.0 1.0
CD2 A:HIS101 4.5 18.1 1.0
CB A:CYS181 4.5 20.9 1.0
NE2 A:HIS101 4.5 17.5 1.0
OD2 A:ASP103 4.6 37.9 1.0
CG A:ASP103 4.7 35.7 1.0
CA A:HIS101 4.9 19.3 1.0
SG A:CYS104 4.9 25.3 1.0
ND2 A:ASN193 4.9 54.9 1.0
O19 A:113602 4.9 41.8 1.0

Zinc binding site 2 out of 4 in 1kr3

Go back to Zinc Binding Sites List in 1kr3
Zinc binding site 2 out of 4 in the Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:55.5
occ:1.00
 SG A:CYS181 2.1 30.0 1.0
O19 A:113602 2.6 41.8 1.0
NE2 A:HIS223 3.0 33.1 1.0
CB A:CYS181 3.0 20.9 1.0
OD2 A:ASP103 3.0 37.9 1.0
CD2 A:HIS223 3.3 25.9 1.0
ZN A:ZN301 3.4 26.3 1.0
O16 A:113602 3.6 37.1 1.0
C18 A:113602 3.6 42.6 1.0
CG A:ASP103 4.0 35.7 1.0
C5 A:113602 4.0 41.6 1.0
C6 A:113602 4.1 39.6 1.0
OD1 A:ASP103 4.2 36.7 1.0
CE1 A:HIS223 4.2 30.1 1.0
NE2 A:HIS162 4.3 16.1 1.0
CA A:CYS181 4.3 17.0 1.0
CE1 A:HIS162 4.4 15.3 1.0
NE2 A:HIS99 4.5 15.6 1.0
CE1 A:HIS99 4.5 17.1 1.0
O30 A:113602 4.6 44.5 1.0
CG A:HIS223 4.6 30.1 1.0
CD2 A:HIS162 4.8 15.9 1.0
N A:CYS181 4.9 15.3 1.0
ND1 A:HIS162 4.9 14.9 1.0
O31 A:113602 4.9 44.4 1.0

Zinc binding site 3 out of 4 in 1kr3

Go back to Zinc Binding Sites List in 1kr3
Zinc binding site 3 out of 4 in the Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn401

b:22.7
occ:1.00
 ND1 B:HIS101 2.0 3.1 1.0
NE2 B:HIS162 2.1 5.8 1.0
O B:HOH616 2.2 4.8 1.0
NE2 B:HIS99 2.4 30.4 1.0
CE1 B:HIS162 2.9 4.0 1.0
CG B:HIS101 3.0 8.0 1.0
CE1 B:HIS101 3.1 4.5 1.0
CD2 B:HIS162 3.2 6.1 1.0
O16 B:113601 3.2 24.1 1.0
CE1 B:HIS99 3.3 25.2 1.0
CB B:HIS101 3.3 7.9 1.0
CD2 B:HIS99 3.6 26.1 1.0
ZN B:ZN402 3.7 34.5 1.0
ND1 B:HIS162 4.1 9.7 1.0
O19 B:113601 4.1 39.1 1.0
OD1 B:ASP103 4.1 12.5 1.0
CD2 B:HIS101 4.2 12.7 1.0
NE2 B:HIS101 4.2 8.1 1.0
CG B:HIS162 4.2 7.2 1.0
SG B:CYS181 4.3 25.9 1.0
C6 B:113601 4.5 32.4 1.0
CB B:CYS181 4.5 15.9 1.0
ND1 B:HIS99 4.5 22.4 1.0
OD2 B:ASP103 4.5 14.7 1.0
CG B:HIS99 4.7 20.7 1.0
C18 B:113601 4.8 34.6 1.0
CG B:ASP103 4.8 10.7 1.0
CA B:HIS101 4.8 8.8 1.0
O B:HOH603 4.9 14.0 1.0

Zinc binding site 4 out of 4 in 1kr3

Go back to Zinc Binding Sites List in 1kr3
Zinc binding site 4 out of 4 in the Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of the Metallo Beta-Lactamase From Bacteroides Fragilis (Cfia) in Complex with the Tricyclic Inhibitor Sb-236050. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn402

b:34.5
occ:1.00
 O B:HOH616 2.2 4.8 1.0
NE2 B:HIS223 2.2 23.4 1.0
SG B:CYS181 2.3 25.9 1.0
O19 B:113601 2.5 39.1 1.0
OD2 B:ASP103 2.5 14.7 1.0
CD2 B:HIS223 3.0 20.3 1.0
CE1 B:HIS223 3.3 18.3 1.0
C18 B:113601 3.4 34.6 1.0
CB B:CYS181 3.4 15.9 1.0
O16 B:113601 3.5 24.1 1.0
C5 B:113601 3.5 32.1 1.0
C6 B:113601 3.5 32.4 1.0
CG B:ASP103 3.5 10.7 1.0
O B:HOH617 3.7 14.4 1.0
ZN B:ZN401 3.7 22.7 1.0
OD1 B:ASP103 3.9 12.5 1.0
CG B:HIS223 4.2 18.1 1.0
C4 B:113601 4.3 31.1 1.0
CE1 B:HIS162 4.3 4.0 1.0
ND1 B:HIS223 4.3 23.4 1.0
C1 B:113601 4.4 33.6 1.0
NE2 B:HIS162 4.5 5.8 1.0
O30 B:113601 4.6 31.5 1.0
CA B:CYS181 4.6 7.7 1.0
O31 B:113601 4.8 32.2 1.0
CB B:ASP103 4.8 13.3 1.0
C11 B:113601 4.9 30.9 1.0
CE1 B:HIS99 5.0 25.2 1.0
ND1 B:HIS162 5.0 9.7 1.0

Reference:

D.J.Payne, J.A.Hueso-Rodrguez, H.Boyd, N.O.Concha, C.A.Janson, M.Gilpin, J.H.Bateson, C.Cheever, N.L.Niconovich, S.Pearson, S.Rittenhouse, D.Tew, E.Dez, P.Prez, J.De La Fuente, M.Rees, A.Rivera-Sagredo. Identification of A Series of Tricyclic Natural Products As Potent Broad-Spectrum Inhibitors of Metallo-Beta-Lactamases Antimicrob.Agents Chemother. V. 46 1880 2002.
ISSN: ISSN 0066-4804
PubMed: 12019104
DOI: 10.1128/AAC.46.6.1880-1886.2002
Page generated: Sun Oct 13 04:37:59 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy