Calcium in PDB 3o84: Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid.

The structure of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid., PDB code: 3o84 was solved by E.J.Drake, B.P.Duckworth, J.Neres, C.C.Aldrich, A.M.Gulick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.80 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.534, 143.312, 148.815, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.1

The binding sites of Calcium atom in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid. (pdb code 3o84). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid., PDB code: 3o84:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca543 b:44.2 occ:1.00 O A:HOH764 2.3 58.8 1.0 O A:GLU327 2.4 29.5 1.0 OD1 A:ASN330 2.4 28.5 1.0 O A:HOH763 2.4 40.4 1.0 O A:HOH762 2.5 43.5 1.0 CG A:ASN330 3.3 27.3 1.0 C A:GLU327 3.4 30.1 1.0 ND2 A:ASN330 3.9 26.0 1.0 O A:PRO326 3.9 29.5 1.0 CA A:GLU327 4.1 31.0 1.0 N A:VAL328 4.4 29.1 1.0 CB A:ASN330 4.5 26.4 1.0 CA A:VAL328 4.7 28.3 1.0 OE2 A:GLU327 4.7 46.0 1.0 CA A:ASN330 4.8 26.6 1.0 C A:PRO326 4.9 29.6 1.0 N A:ASN330 5.0 26.9 1.0 CD A:GLU327 5.0 41.8 1.0 C A:VAL328 5.0 28.2 1.0

Calcium binding site 2 out of 4 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca544 b:33.1 occ:1.00 O A:HOH767 2.0 37.2 1.0 O A:HOH766 2.1 43.7 1.0 O A:GLN53 2.4 31.9 1.0 OE1 A:GLU58 2.5 33.8 1.0 OE2 A:GLU58 2.5 36.5 1.0 O A:HOH765 2.6 32.9 1.0 CD A:GLU58 2.8 34.1 1.0 C A:GLN53 3.6 31.5 1.0 O A:HOH680 3.6 36.2 1.0 CA A:LEU54 4.3 29.9 1.0 CG A:GLU58 4.4 30.4 1.0 N A:LEU54 4.4 30.6 1.0 CA A:GLN53 4.6 31.5 1.0 N A:GLN53 4.7 31.0 1.0 N A:SER55 4.8 27.8 1.0 CB A:GLN53 4.8 31.4 1.0 CD2 A:LEU54 4.9 33.7 1.0

Calcium binding site 3 out of 4 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca545 b:25.0 occ:1.00 O A:GLN305 2.3 27.1 1.0 O A:ASN330 2.3 25.6 1.0 O A:LEU307 2.4 25.7 1.0 O A:HOH768 2.4 23.2 1.0 O A:HOH769 2.4 22.1 1.0 C A:GLN305 3.4 28.0 1.0 C A:ASN330 3.5 26.3 1.0 C A:LEU307 3.5 26.4 1.0 N A:LEU307 4.1 26.4 1.0 CA A:GLN305 4.2 29.1 1.0 CB A:ASN330 4.2 26.4 1.0 CA A:LEU307 4.3 26.5 1.0 C A:SER306 4.3 26.7 1.0 CA A:CYS331 4.4 26.9 1.0 CB A:CYS331 4.4 26.4 1.0 NE2 A:GLN305 4.4 39.4 1.0 N A:CYS331 4.4 26.2 1.0 N A:SER306 4.4 27.3 1.0 O A:ILE304 4.4 29.1 1.0 CA A:ASN330 4.5 26.6 1.0 O A:HOH702 4.5 41.4 1.0 N A:LYS308 4.5 26.1 1.0 O A:LEU329 4.6 27.5 1.0 O A:HOH693 4.6 46.6 1.0 CB A:LEU307 4.6 26.8 1.0 CA A:LYS308 4.7 26.5 1.0 CA A:SER306 4.7 27.1 1.0 O A:SER306 4.8 26.8 1.0 CD A:GLN305 4.9 38.6 1.0

Calcium binding site 4 out of 4 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4-B]Pyridine-4- Carboxylic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca543 b:42.5 occ:1.00 O B:HOH754 2.3 40.6 1.0 O B:HOH753 2.3 42.9 1.0 O B:ASN330 2.4 37.0 1.0 O B:GLN305 2.4 30.1 1.0 O B:LEU307 2.5 33.1 1.0 O B:HOH755 2.5 34.3 1.0 O B:HOH756 2.5 43.0 1.0 C B:GLN305 3.5 30.9 1.0 C B:ASN330 3.6 36.9 1.0 C B:LEU307 3.6 32.8 1.0 CB B:ASN330 4.1 38.0 1.0 N B:LEU307 4.1 32.1 1.0 CA B:GLN305 4.2 31.5 1.0 CA B:LEU307 4.4 32.5 1.0 C B:SER306 4.4 31.9 1.0 O B:ILE304 4.5 32.2 1.0 CA B:ASN330 4.5 37.5 1.0 N B:CYS331 4.5 36.0 1.0 CA B:CYS331 4.6 35.8 1.0 N B:SER306 4.6 30.9 1.0 CB B:CYS331 4.7 35.4 1.0 N B:LYS308 4.7 32.7 1.0 O B:LEU329 4.7 38.4 1.0 CB B:LEU307 4.7 32.4 1.0 O B:HOH640 4.8 41.9 1.0 O B:SER306 4.8 32.3 1.0 CA B:LYS308 4.9 32.5 1.0 CA B:SER306 4.9 31.6 1.0

E.J.Drake, B.P.Duckworth, J.Neres, C.C.Aldrich, A.M.Gulick. Biochemical and Structural Characterization of Bisubstrate Inhibitors of Base, the Self-Standing Nonribosomal Peptide Synthetase Adenylate-Forming Enzyme of Acinetobactin Synthesis. Biochemistry V. 49 9292 2010.
ISSN: ISSN 0006-2960
PubMed: 20853905
DOI: 10.1021/BI101226N