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Chlorine 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:

Arsenic (As) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha, PDB code: 3smp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 3smp

Go back to Chlorine Binding Sites List in 3smp
Chlorine binding site 1 out of 5 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl3001

b:48.2
occ:1.00
 N A:LEU247 3.2 30.9 1.0
OG1 A:THR246 3.4 38.4 1.0
N A:THR246 3.4 36.5 1.0
N A:GLY245 3.6 34.7 1.0
O A:LEU247 3.6 28.5 1.0
CA A:GLY244 3.7 31.2 1.0
NZ A:LYS249 3.8 34.3 1.0
C A:GLY244 3.8 33.6 1.0
CA A:LEU247 4.0 30.6 1.0
CA A:THR246 4.1 35.6 1.0
CB A:LEU247 4.1 30.7 1.0
C A:THR246 4.1 34.1 1.0
CB A:THR246 4.2 36.8 1.0
C A:LEU247 4.3 28.6 1.0
C A:GLY245 4.3 37.0 1.0
CA A:GLY245 4.4 36.6 1.0
CG2 A:THR246 4.5 35.5 1.0
N A:GLY244 4.7 30.0 1.0
O A:HOH6126 4.7 42.5 1.0
O A:GLY244 4.7 34.7 1.0

Chlorine binding site 2 out of 5 in 3smp

Go back to Chlorine Binding Sites List in 3smp
Chlorine binding site 2 out of 5 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl3002

b:35.4
occ:1.00
 C A:GLY580 3.3 24.5 1.0
N A:GLY580 3.3 25.6 1.0
N A:PHE582 3.3 24.7 1.0
CA A:GLY580 3.4 24.8 1.0
CB A:PHE582 3.6 25.2 1.0
O A:GLY580 3.6 24.6 1.0
N A:TYR581 3.6 23.4 1.0
CD2 A:PHE582 3.8 23.9 1.0
CD1 A:LEU367 3.9 34.2 1.0
N A:GLY583 3.9 24.6 1.0
CA A:PHE582 3.9 25.3 1.0
NH2 A:ARG550 4.1 46.2 1.0
CG A:PHE582 4.1 22.9 1.0
O A:HOH6051 4.2 27.1 1.0
C A:TYR581 4.2 24.6 1.0
CA A:TYR581 4.4 24.6 1.0
C A:PHE582 4.4 24.6 1.0
C A:GLU579 4.5 25.9 1.0
OE2 A:GLU579 4.6 29.5 1.0
CA A:GLU579 4.8 25.9 1.0
CD A:GLU579 4.8 32.9 1.0
CE2 A:PHE582 4.9 26.2 1.0
CZ A:ARG550 5.0 47.0 1.0
CA A:GLY583 5.0 25.0 1.0

Chlorine binding site 3 out of 5 in 3smp

Go back to Chlorine Binding Sites List in 3smp
Chlorine binding site 3 out of 5 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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
B:Cl3597

b:46.5
occ:1.00
 O B:HOH6150 2.7 35.9 1.0
N B:GLY580 3.1 24.5 1.0
N B:PHE582 3.1 23.4 1.0
C B:GLY580 3.1 24.1 1.0
CA B:GLY580 3.1 24.6 1.0
N B:TYR581 3.4 24.2 1.0
O B:GLY580 3.6 24.7 1.0
CB B:PHE582 3.6 23.6 1.0
CA B:PHE582 3.8 23.8 1.0
CD2 B:PHE582 3.8 25.0 1.0
N B:GLY583 3.8 22.5 1.0
O B:HOH6065 4.0 24.3 1.0
C B:TYR581 4.0 24.3 1.0
CG B:PHE582 4.1 23.7 1.0
NH2 B:ARG550 4.2 50.5 1.0
CA B:TYR581 4.2 24.5 1.0
CD1 B:LEU367 4.3 26.1 1.0
C B:PHE582 4.3 23.4 1.0
C B:GLU579 4.3 25.6 1.0
OE2 B:GLU579 4.5 34.7 1.0
CA B:GLU579 4.8 27.1 1.0
CE2 B:PHE582 4.9 26.7 1.0
CA B:GLY583 4.9 22.3 1.0
O B:HIS578 5.0 27.2 1.0
CD B:GLU579 5.0 34.8 1.0
O B:HOH6132 5.0 40.8 1.0

Chlorine binding site 4 out of 5 in 3smp

Go back to Chlorine Binding Sites List in 3smp
Chlorine binding site 4 out of 5 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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
B:Cl3598

b:49.0
occ:1.00
 N B:ARG432 3.1 29.3 1.0
CD2 A:PHE486 3.5 36.9 1.0
CA B:LYS431 3.5 31.8 1.0
CB B:LYS431 3.6 33.9 1.0
C B:LYS431 3.8 30.0 1.0
O B:ARG432 3.9 31.0 1.0
CA B:ARG432 4.1 28.8 1.0
CB B:ARG432 4.1 28.3 1.0
CE2 A:PHE486 4.3 38.2 1.0
C B:ARG432 4.4 29.6 1.0
CG A:PHE486 4.5 36.2 1.0
CB A:PHE486 4.5 35.5 1.0
CA A:PHE486 4.6 37.4 1.0
CG B:LYS431 4.7 37.1 1.0
O A:PHE486 4.8 38.3 1.0
NH2 A:ARG485 4.9 42.8 1.0
N B:LYS431 4.9 31.1 1.0
O B:LYS431 5.0 29.9 1.0

Chlorine binding site 5 out of 5 in 3smp

Go back to Chlorine Binding Sites List in 3smp
Chlorine binding site 5 out of 5 in the Monoclinic Crystal Structure of Human Pantothenate Kinase 1 Alpha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl3599

b:69.3
occ:1.00
 N B:CYS301 3.1 39.7 1.0
CA B:MET300 3.8 36.9 0.5
CA B:MET300 3.9 37.2 0.5
C B:MET300 4.0 38.1 1.0
CA B:CYS301 4.0 41.9 1.0
CE1 B:TYR373 4.2 32.9 1.0
SD B:MET300 4.2 36.4 0.5
CG B:MET300 4.3 34.2 0.5
O B:THR299 4.5 36.9 1.0
CD2 B:LEU589 4.6 34.5 1.0
CB B:MET300 4.6 35.5 0.5
CG B:MET300 4.6 36.3 0.5
CB B:CYS301 4.7 41.5 1.0
CD1 B:PHE592 4.7 33.7 1.0
CD1 B:TYR373 4.8 30.2 1.0
CB B:MET300 4.8 36.3 0.5
N B:MET300 4.8 37.7 1.0
CE1 B:PHE592 5.0 31.6 1.0
C B:THR299 5.0 37.5 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: Sat Dec 12 10:10:24 2020

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