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Arsenic in PDB 3smp: Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha

Enzymatic activity of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha

All present enzymatic activity of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha:
2.7.1.33;

Protein crystallography data

The structure of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha, PDB code: 3smp was solved by X.Guan, W.Tempel, B.Hong, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, H.Park, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 152.680, 66.680, 88.160, 90.00, 92.20, 90.00
R / Rfree (%) 20.9 / 24.2

Other elements in 3smp:

The structure of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha also contains other interesting chemical elements:

Chlorine (Cl) 5 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha (pdb code 3smp). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 6 binding sites of Arsenic where determined in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha, PDB code: 3smp:
Jump to Arsenic binding site number: 1; 2; 3; 4; 5; 6;

Arsenic binding site 1 out of 6 in 3smp

Go back to Arsenic Binding Sites List in 3smp
Arsenic binding site 1 out of 6 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As2397

b:0.9
occ:1.00
 SG A:CYS397 2.6 50.8 1.0
CB A:CYS397 3.5 51.3 1.0
CE2 A:PHE388 4.0 43.1 1.0
CD2 A:PHE388 4.1 42.8 1.0
O A:CYS397 4.2 53.1 1.0
C A:CYS397 4.3 52.1 1.0
CA A:CYS397 4.5 52.4 1.0
CE A:MET553 4.7 47.7 0.5
N A:GLN398 4.7 50.1 1.0
N A:LYS399 4.9 46.9 1.0
CD A:LYS557 4.9 41.9 1.0

Arsenic binding site 2 out of 6 in 3smp

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Arsenic binding site 2 out of 6 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As2301

b:89.3
occ:1.00
 SG A:CYS301 2.3 61.0 1.0
CB A:CYS301 3.1 55.8 1.0
CA A:CYS301 3.7 56.3 1.0
CB A:PHE592 3.9 52.5 1.0
CD2 A:PHE592 4.0 52.8 1.0
CG A:PHE592 4.2 51.3 1.0
CA A:PHE592 4.7 52.8 1.0
O A:PHE592 4.7 57.7 1.0
N A:CYS301 4.7 54.5 1.0
C A:CYS301 4.8 57.0 1.0
CD A:PRO234 4.9 61.6 1.0
CE2 A:PHE592 4.9 53.2 1.0
O A:CYS301 4.9 57.5 1.0

Arsenic binding site 3 out of 6 in 3smp

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Arsenic binding site 3 out of 6 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As2337

b:63.5
occ:0.50
 SG A:CYS337 1.5 43.6 1.0
CB A:CYS337 2.6 36.4 1.0
CA A:CYS337 3.1 36.5 1.0
ND1 A:HIS359 3.5 52.5 1.0
CB A:HIS359 3.5 43.8 1.0
N A:CYS337 3.6 37.0 1.0
CG A:HIS359 3.7 48.9 1.0
CG A:GLU590 4.3 46.7 1.0
O A:HIS359 4.3 39.8 1.0
CD1 A:LEU361 4.3 35.3 1.0
C A:LEU336 4.4 37.9 1.0
CE1 A:HIS359 4.4 51.8 1.0
CB A:GLU590 4.4 42.6 1.0
C A:CYS337 4.5 34.2 1.0
O A:LEU336 4.6 37.8 1.0
CD2 A:HIS359 4.7 52.3 1.0
O A:HOH6080 4.8 35.5 1.0
CA A:HIS359 4.8 42.9 1.0
N A:LEU591 4.8 44.7 1.0
O A:ALA587 4.8 33.0 1.0
C A:GLU590 4.9 44.4 1.0
CG A:LEU361 4.9 37.1 1.0
C A:HIS359 4.9 41.3 1.0

Arsenic binding site 4 out of 6 in 3smp

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Arsenic binding site 4 out of 6 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 4 of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
A:As2385

b:75.0
occ:0.70
 SG A:CYS385 2.2 38.6 0.5
SG A:CYS385 3.3 34.4 0.5
CB A:CYS385 3.4 33.8 0.5
CB A:CYS385 3.5 33.2 0.5
OD1 A:ASP375 3.9 45.5 1.0
CG2 A:VAL543 4.2 21.2 1.0
CD2 A:LEU576 4.3 29.4 1.0
O A:HOH6129 4.3 49.7 1.0
CG A:ASP375 4.4 39.9 1.0
CE A:MET410 4.4 35.1 1.0
CD1 A:LEU574 4.5 32.2 1.0
OD2 A:ASP375 4.7 46.3 1.0
CA A:CYS385 4.8 32.9 0.5
CA A:CYS385 4.8 33.5 0.5
CD1 A:TYR402 4.9 57.1 1.0

Arsenic binding site 5 out of 6 in 3smp

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Arsenic binding site 5 out of 6 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 5 of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As2301

b:99.0
occ:1.00
 SG B:CYS301 2.1 48.9 1.0
CB B:CYS301 3.2 41.5 1.0
CA B:CYS301 3.6 41.9 1.0
CB B:PHE592 3.8 38.8 1.0
CG B:PHE592 4.2 33.7 1.0
CD2 B:PHE592 4.3 33.2 1.0
C B:CYS301 4.4 42.7 1.0
O B:PHE592 4.5 42.5 1.0
O B:CYS301 4.6 43.2 1.0
CA B:PHE592 4.7 39.2 1.0
N B:CYS301 4.8 39.7 1.0

Arsenic binding site 6 out of 6 in 3smp

Go back to Arsenic Binding Sites List in 3smp
Arsenic binding site 6 out of 6 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 6 of Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha within 5.0Å range:
probe atom residue distance (Å) B Occ
B:As2385

b:54.7
occ:0.70
 SG B:CYS385 2.2 43.4 0.7
SG B:CYS385 3.0 35.5 0.3
CB B:CYS385 3.3 38.9 0.7
CB B:CYS385 3.3 37.5 0.3
CD2 B:LEU576 3.7 34.1 1.0
CG2 B:VAL543 3.9 30.3 1.0
OD1 B:ASP375 4.4 45.5 1.0
CD1 B:LEU574 4.5 37.7 1.0
CA B:CYS385 4.6 37.2 0.3
CA B:CYS385 4.6 38.4 0.7
CB B:LEU574 4.9 34.4 1.0
CG1 B:VAL543 5.0 25.5 1.0
CG B:LEU576 5.0 30.1 1.0

Reference:

X.Guan, W.Tempel, B.Hong, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, H.Park. Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha To Be Published.
Page generated: Wed Jul 10 11:54:01 2024

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