Calcium in PDB 3u16: Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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-(P-Benzyloxy)Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4- B]Pyridine-4-Carboxylic Acid., PDB code: 3u16 was solved by A.M.Gulick, E.J.Drake, C.C.Aldrich, J.Neres, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.65 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.093, 144.780, 148.675, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 21.9

The binding sites of Calcium atom in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4- B]Pyridine-4-Carboxylic Acid. (pdb code 3u16). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)Phenyl-1-(Pyridin-4-Ylmethyl)-1H-Pyrazolo[3,4- B]Pyridine-4-Carboxylic Acid., PDB code: 3u16:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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-(P-Benzyloxy)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:36.9 occ:1.00 O A:GLN53 2.5 35.5 1.0 O A:HOH794 2.5 42.4 1.0 O A:HOH784 2.6 38.1 1.0 OE2 A:GLU58 2.6 43.8 1.0 O A:HOH785 2.6 40.2 1.0 OE1 A:GLU58 2.6 34.3 1.0 CD A:GLU58 3.0 41.1 1.0 C A:GLN53 3.7 36.8 1.0 CA A:LEU54 4.4 31.0 1.0 CG A:GLU58 4.4 27.4 1.0 N A:LEU54 4.5 31.2 1.0 CA A:GLN53 4.7 34.3 1.0 N A:SER55 4.7 26.7 1.0 CB A:GLN53 4.7 31.7 1.0 N A:GLN53 4.9 28.8 1.0 CD2 A:LEU54 4.9 45.7 1.0

Calcium binding site 2 out of 6 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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-(P-Benzyloxy)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:31.7 occ:1.00 O A:GLN305 2.4 29.7 1.0 O A:LEU307 2.5 26.1 1.0 O A:HOH780 2.5 28.3 1.0 O A:HOH781 2.5 28.4 1.0 O A:ASN330 2.5 28.9 1.0 C A:GLN305 3.5 32.4 1.0 C A:LEU307 3.6 30.4 1.0 C A:ASN330 3.7 32.3 1.0 N A:LEU307 4.0 28.0 1.0 CB A:ASN330 4.2 30.7 1.0 CA A:GLN305 4.2 34.5 1.0 C A:SER306 4.3 30.9 1.0 CA A:LEU307 4.3 27.4 1.0 O A:ILE304 4.4 29.0 1.0 CA A:CYS331 4.5 26.3 1.0 N A:CYS331 4.5 32.3 1.0 CB A:CYS331 4.5 25.2 1.0 N A:SER306 4.5 30.9 1.0 O A:HOH617 4.5 38.5 1.0 CA A:ASN330 4.6 30.1 1.0 N A:LYS308 4.6 27.1 1.0 CB A:LEU307 4.6 28.0 1.0 O A:SER306 4.7 27.2 1.0 O A:HOH616 4.7 37.1 1.0 O A:LEU329 4.7 33.2 1.0 CA A:SER306 4.7 30.3 1.0 CA A:LYS308 4.7 26.5 1.0 O A:HOH618 4.8 41.9 1.0

Calcium binding site 3 out of 6 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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-(P-Benzyloxy)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:Ca546 b:44.5 occ:1.00 OD1 A:ASN330 2.5 30.6 1.0 O A:GLU327 2.5 29.7 1.0 O A:HOH619 2.6 57.1 1.0 O A:HOH620 2.7 42.4 1.0 O A:HOH782 2.7 41.8 1.0 O A:HOH621 3.2 43.7 1.0 CG A:ASN330 3.4 32.4 1.0 C A:GLU327 3.5 33.4 1.0 ND2 A:ASN330 3.9 32.0 1.0 O A:PRO326 4.0 30.9 1.0 CA A:GLU327 4.2 36.7 1.0 N A:VAL328 4.5 28.9 1.0 CB A:ASN330 4.6 30.7 1.0 OE2 A:GLU327 4.7 61.8 1.0 CA A:VAL328 4.8 25.8 1.0 CA A:ASN330 4.8 30.1 1.0 C A:PRO326 5.0 32.8 1.0

Calcium binding site 4 out of 6 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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-(P-Benzyloxy)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:Ca547 b:68.4 occ:1.00 O A:HOH576 2.5 41.3 1.0 O A:HOH577 2.7 32.5 1.0 O A:HOH575 2.7 47.1 1.0 O A:HOH647 2.8 35.1 1.0 O A:SER418 3.2 36.2 1.0 O A:HOH747 3.4 39.8 1.0 OD1 A:ASP420 4.3 35.5 1.0 C A:SER418 4.3 37.0 1.0 O A:HOH658 4.3 32.6 1.0 O A:HOH691 4.4 29.5 1.0 OD2 A:ASP420 4.5 31.7 1.0 OH A:TYR416 4.7 36.0 1.0 CG A:ASP420 4.7 32.6 1.0 CB A:SER418 4.8 31.0 1.0 O A:GLY198 4.8 39.1 1.0 CA A:SER418 4.9 32.0 1.0 CD A:ARG435 4.9 41.8 1.0

Calcium binding site 5 out of 6 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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 5 of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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:Ca544 b:55.8 occ:1.00 O B:HOH563 2.6 36.3 1.0 O B:HOH795 2.6 38.8 1.0 O B:HOH562 2.6 26.7 1.0 O B:SER418 2.7 34.0 1.0 O B:HOH591 2.7 47.1 1.0 O B:HOH654 2.8 32.2 1.0 O B:HOH699 3.5 40.8 1.0 C B:SER418 3.8 33.0 1.0 OD1 B:ASP420 4.3 33.9 1.0 NH1 B:ARG435 4.3 58.9 1.0 CB B:SER418 4.4 28.9 1.0 CA B:SER418 4.4 29.5 1.0 OH B:TYR416 4.4 27.7 1.0 OD2 B:ASP420 4.6 34.0 1.0 O B:HOH738 4.6 34.1 1.0 O B:HOH653 4.7 25.1 1.0 CG B:ASP420 4.7 34.3 1.0 O B:GLY198 4.8 39.2 1.0 N B:GLY419 4.9 34.6 1.0 O B:HOH572 5.0 39.3 1.0

Calcium binding site 6 out of 6 in the Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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 6 of Structure of Base N-Terminal Domain From Acinetobacter Baumannii Bound to 6-(P-Benzyloxy)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:Ca545 b:42.5 occ:1.00 O B:GLN305 2.5 33.3 1.0 O B:ASN330 2.5 40.8 1.0 O B:LEU307 2.6 35.8 1.0 O B:HOH566 2.6 35.7 1.0 O B:HOH567 2.6 40.9 1.0 O B:HOH568 2.6 45.7 1.0 O B:HOH569 2.6 41.5 1.0 C B:GLN305 3.6 34.7 1.0 C B:LEU307 3.7 40.3 1.0 C B:ASN330 3.7 38.8 1.0 CB B:ASN330 4.2 40.2 1.0 N B:LEU307 4.2 35.5 1.0 CA B:GLN305 4.2 39.8 1.0 C B:SER306 4.4 38.5 1.0 CA B:LEU307 4.4 34.2 1.0 O B:ILE304 4.5 36.1 1.0 N B:SER306 4.5 32.3 1.0 CA B:ASN330 4.6 40.0 1.0 CA B:CYS331 4.6 33.9 1.0 N B:CYS331 4.6 35.6 1.0 CB B:CYS331 4.7 32.8 1.0 N B:LYS308 4.7 38.4 1.0 CB B:LEU307 4.8 35.5 1.0 CA B:SER306 4.8 36.6 1.0 O B:SER306 4.8 39.8 1.0 O B:LEU329 4.8 37.8 1.0 CA B:LYS308 4.9 35.6 1.0

J.Neres, E.Drake, A.M.Gulick, C.C.Aldrich. Structure-Activity Relationship of Base To Be Published.