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Chlorine in PDB 4ixv: Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-)

Enzymatic activity of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-)

All present enzymatic activity of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-):
3.5.3.1;

Protein crystallography data

The structure of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-), PDB code: 4ixv was solved by A.Cousido-Siah, A.Mitschler, F.X.Ruiz, D.Whitehouse, P.Beckett, M.C.Vanzandt, M.K.Ji, T.Ryder, R.Jagdmann, M.Andreoli, J.Olczak, M.Mazur, W.Czestkowski, W.Piotrowska, H.Schroeter, A.Golebiowski, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.83 / 2.30
Space group P 42 21 2
Cell size a, b, c (Å), α, β, γ (°) 128.123, 128.123, 159.362, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 23.2

Other elements in 4ixv:

The structure of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-) also contains other interesting chemical elements:

Manganese (Mn) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-) (pdb code 4ixv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-), PDB code: 4ixv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4ixv

Go back to Chlorine Binding Sites List in 4ixv
Chlorine binding site 1 out of 3 in the Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:61.6
occ:1.00
 CL1 A:XA1405 0.0 61.6 1.0
C23 A:XA1405 1.8 69.2 1.0
C22 A:XA1405 2.8 49.8 1.0
C24 A:XA1405 2.8 44.8 1.0
C21 A:XA1405 4.1 50.5 1.0
C25 A:XA1405 4.1 54.7 1.0
O A:HOH645 4.3 33.2 1.0
O A:HOH683 4.3 51.0 1.0
C20 A:XA1405 4.6 54.9 1.0

Chlorine binding site 2 out of 3 in 4ixv

Go back to Chlorine Binding Sites List in 4ixv
Chlorine binding site 2 out of 3 in the Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:57.1
occ:1.00
 CL1 B:XA1405 0.0 57.1 1.0
C23 B:XA1405 1.8 51.3 1.0
C22 B:XA1405 2.8 40.4 1.0
C24 B:XA1405 2.8 36.5 1.0
C21 B:XA1405 4.1 40.6 1.0
C25 B:XA1405 4.1 51.0 1.0
C20 B:XA1405 4.6 44.2 1.0

Chlorine binding site 3 out of 3 in 4ixv

Go back to Chlorine Binding Sites List in 4ixv
Chlorine binding site 3 out of 3 in the Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Arginase-2 Complexed with Inhibitor 2D: {(5R)-5-Amino-5-Carboxy-5-[1-(4-Chlorobenzyl)Piperidin-4- Yl]Pentyl}(Trihydroxy)Borate(1-) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl405

b:83.2
occ:1.00
 CL1 C:XA1405 0.0 83.2 1.0
C23 C:XA1405 1.8 67.8 1.0
C22 C:XA1405 2.8 53.9 1.0
C24 C:XA1405 2.8 43.9 1.0
C21 C:XA1405 4.1 59.1 1.0
C25 C:XA1405 4.1 59.6 1.0
C20 C:XA1405 4.6 44.7 1.0

Reference:

A.Golebiowski, D.Whitehouse, R.P.Beckett, M.Van Zandt, M.K.Ji, T.R.Ryder, E.Jagdmann, M.Andreoli, Y.Lee, R.Sheeler, B.Conway, J.Olczak, M.Mazur, W.Czestkowski, W.Piotrowska, A.Cousido-Siah, F.X.Ruiz, A.Mitschler, A.Podjarny, H.Schroeter. Synthesis of Quaternary Alpha-Amino Acid-Based Arginase Inhibitors Via the Ugi Reaction. Bioorg.Med.Chem.Lett. V. 23 4837 2013.
ISSN: ISSN 0960-894X
PubMed: 23886684
DOI: 10.1016/J.BMCL.2013.06.092
Page generated: Sat Dec 12 10:47:12 2020

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