Calcium in PDB 7fjh: Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1)

The structure of Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1), PDB code: 7fjh was solved by S.Shanina, S.Kuhaudomlarp, E.Siebs, F.Fuchsberger, M.Denis, P.Da Silvafigueiredo Celstino Gomes, M.H.Clausen, P.H.Seeberger, D.Rognan, A.Titz, A.Imberty, C.Rademacher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.89 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.978, 51.678, 160.532, 90, 90, 90
R / Rfree (%)	18 / 22

The binding sites of Calcium atom in the Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1) (pdb code 7fjh). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1), PDB code: 7fjh:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:29.0 occ:1.00 O A:THR104 2.3 32.9 1.0 O A:TYR36 2.3 28.6 1.0 O2 A:4R9201 2.3 35.2 1.0 OD1 A:ASN107 2.4 30.1 1.0 OD1 A:ASN108 2.4 29.2 1.0 OD2 A:ASP100 2.4 29.5 1.0 O1 A:4R9201 2.5 39.6 1.0 N1 A:4R9201 3.2 48.1 1.0 C1 A:4R9201 3.2 43.1 1.0 C A:TYR36 3.3 30.2 1.0 CG A:ASN107 3.4 33.9 1.0 CG A:ASN108 3.4 30.0 1.0 CG A:ASP100 3.4 29.3 1.0 C A:THR104 3.4 35.3 1.0 OG1 A:THR104 3.5 37.1 1.0 OD1 A:ASP100 3.8 29.7 1.0 ND2 A:ASN107 3.8 35.4 1.0 ND2 A:ASN108 3.9 30.5 1.0 CA A:TYR36 3.9 26.4 1.0 CB A:THR104 3.9 39.3 1.0 CB A:TYR36 4.1 32.4 1.0 CA A:THR104 4.2 31.8 1.0 N A:TYR105 4.4 30.9 1.0 N A:GLY37 4.4 31.1 1.0 O A:HOH340 4.4 42.4 1.0 CA A:TYR105 4.4 36.1 1.0 N A:ASN108 4.5 28.5 1.0 C2 A:4R9201 4.7 42.3 1.0 C A:ASN107 4.7 28.5 1.0 CB A:ASN108 4.7 29.7 1.0 CB A:ASN107 4.7 32.9 1.0 CA A:GLY37 4.7 31.7 1.0 N A:ASN107 4.8 33.2 1.0 CB A:ASP100 4.8 29.6 1.0 C A:TYR105 4.8 32.7 1.0 CA A:ASN108 4.9 29.9 1.0 CA A:ASN107 5.0 33.5 1.0 C4 A:4R9201 5.0 45.4 1.0

Calcium binding site 2 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:31.4 occ:1.00 O B:TYR36 2.2 29.8 1.0 OD1 B:ASN107 2.3 31.3 1.0 O B:THR104 2.3 32.6 1.0 OD1 B:ASN108 2.3 30.5 1.0 OD2 B:ASP100 2.5 29.2 1.0 C B:TYR36 3.3 34.1 1.0 CG B:ASN107 3.3 30.8 1.0 CG B:ASN108 3.4 28.3 1.0 C B:THR104 3.5 32.8 1.0 CG B:ASP100 3.6 30.4 1.0 OG1 B:THR104 3.6 39.0 1.0 ND2 B:ASN107 3.8 34.4 1.0 CA B:TYR36 3.8 31.7 1.0 ND2 B:ASN108 3.9 26.9 1.0 CB B:THR104 3.9 37.0 1.0 OD1 B:ASP100 4.0 29.0 1.0 CB B:TYR36 4.1 31.3 1.0 CA B:THR104 4.3 33.9 1.0 N B:GLY37 4.3 31.1 1.0 N B:TYR105 4.4 28.1 1.0 N B:ASN108 4.5 34.0 1.0 CA B:TYR105 4.5 27.6 1.0 C B:ASN107 4.6 35.1 1.0 CB B:ASN107 4.7 32.5 1.0 CB B:ASN108 4.7 29.5 1.0 CA B:GLY37 4.7 35.2 1.0 N B:ASN107 4.7 29.8 1.0 C B:TYR105 4.8 31.7 1.0 CA B:ASN108 4.8 29.8 1.0 CB B:ASP100 4.9 29.0 1.0 CA B:ASN107 4.9 34.1 1.0

Calcium binding site 3 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1) within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca301 b:38.9 occ:1.00 O C:THR104 2.3 35.5 1.0 O C:TYR36 2.3 32.0 1.0 OD1 C:ASN107 2.4 39.1 1.0 OD1 C:ASN108 2.4 34.6 1.0 OD2 C:ASP100 2.4 32.1 1.0 C C:TYR36 3.3 30.1 1.0 C C:THR104 3.4 39.5 1.0 CG C:ASN107 3.4 42.5 1.0 CG C:ASN108 3.5 38.5 1.0 CG C:ASP100 3.5 36.5 1.0 OG1 C:THR104 3.5 50.9 1.0 OD1 C:ASP100 3.8 34.2 1.0 ND2 C:ASN107 3.9 39.9 1.0 CA C:TYR36 3.9 29.3 1.0 ND2 C:ASN108 3.9 35.2 1.0 CB C:THR104 3.9 48.8 1.0 CB C:TYR36 4.1 31.2 1.0 CA C:THR104 4.3 47.3 1.0 N C:TYR105 4.3 37.7 1.0 CA C:TYR105 4.4 38.9 1.0 N C:GLY37 4.4 35.1 1.0 N C:ASN108 4.6 34.1 1.0 C C:ASN107 4.7 40.0 1.0 CB C:ASN108 4.7 33.3 1.0 CB C:ASN107 4.8 37.3 1.0 CA C:GLY37 4.8 40.5 1.0 N C:ASN107 4.8 35.7 1.0 C C:TYR105 4.8 38.3 1.0 CB C:ASP100 4.8 31.4 1.0 CA C:ASN108 4.9 37.6 1.0

Calcium binding site 4 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1)


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Leca From Pseudomonas Aeruginosa in Complex with 4-Phenylbutyryl Hydroxamic Acid (Cas: 32153-46-1) within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca202 b:27.1 occ:1.00 O D:TYR36 2.3 26.9 1.0 O D:THR104 2.3 32.4 1.0 O2 D:4R9201 2.3 32.7 1.0 OD2 D:ASP100 2.4 28.9 1.0 OD1 D:ASN108 2.4 30.5 1.0 OD1 D:ASN107 2.5 28.4 1.0 O1 D:4R9201 2.5 35.4 1.0 N1 D:4R9201 3.1 40.2 1.0 C1 D:4R9201 3.2 33.3 1.0 C D:TYR36 3.3 19.8 1.0 CG D:ASP100 3.4 32.4 1.0 C D:THR104 3.4 28.4 1.0 OG1 D:THR104 3.5 34.3 1.0 CG D:ASN108 3.5 31.1 1.0 CG D:ASN107 3.5 28.3 1.0 OD1 D:ASP100 3.7 29.8 1.0 CB D:THR104 3.8 31.9 1.0 CA D:TYR36 3.9 24.2 1.0 ND2 D:ASN107 3.9 34.8 1.0 ND2 D:ASN108 3.9 33.1 1.0 CB D:TYR36 4.1 25.6 1.0 CA D:THR104 4.2 29.6 1.0 N D:TYR105 4.3 31.4 1.0 N D:GLY37 4.4 25.4 1.0 CA D:TYR105 4.4 29.5 1.0 N D:ASN108 4.6 27.1 1.0 C2 D:4R9201 4.7 33.7 1.0 CB D:ASP100 4.8 25.3 1.0 CA D:GLY37 4.8 29.3 1.0 C D:ASN107 4.8 24.8 1.0 CB D:ASN108 4.8 25.6 1.0 C D:TYR105 4.8 30.5 1.0 CB D:ASN107 4.8 30.7 1.0 N D:ASN107 4.8 24.8 1.0 CA D:ASN108 5.0 23.5 1.0 CD1 D:TYR36 5.0 29.2 1.0

S.Shanina, S.Kuhaudomlarp, E.Siebs, F.Fuchsberger, M.Denis, P.Da Silva Figueiredo Celstino Gomes, M.H.Clausen, P.H.Seeberger, D.Rognan, A.Titz, A.Imberty, C.Rademacher. Targeting Undruggable Carbohydrate Recognition Sites Through Focused Fragment Library Design. Commun Chem V. 5 2022.
ISSN: ESSN 2399-3669
DOI: 10.1038/S42004-022-00679-3