Atomistry » Calcium » PDB 7f9g-7g2q » 7fjh
Atomistry »
  Calcium »
    PDB 7f9g-7g2q »
      7fjh »

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

Go back to Calcium Binding Sites List in 7fjh
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

Go back to Calcium Binding Sites List in 7fjh
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

Go back to Calcium Binding Sites List in 7fjh
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

Go back to Calcium Binding Sites List in 7fjh
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

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy