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

Protein crystallography data

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

Calcium Binding Sites:

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 7fjh

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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 7fjh

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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 7fjh

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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 7fjh

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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

Reference:

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
Page generated: Fri Jul 19 00:57:06 2024

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