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Chlorine in PDB 2abj: Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.

Enzymatic activity of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.

All present enzymatic activity of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.:
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate., PDB code: 2abj was solved by J.F.Ohren, D.W.Moreland, J.R.Rubin, H.L.Hu, P.C.Mcconnell, A.Mistry, W.T.Mueller, J.D.Scholten, C.H.Hasemann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 90.91 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 110.327, 114.517, 148.869, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 25.7

Other elements in 2abj:

The structure of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. also contains other interesting chemical elements:

Fluorine (F) 12 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. (pdb code 2abj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate., PDB code: 2abj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2abj

Go back to Chlorine Binding Sites List in 2abj
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.


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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1401

b:28.0
occ:1.00
CL1 A:CBC1401 0.0 28.0 1.0
C48 A:CBC1401 1.8 26.2 1.0
C47 A:CBC1401 2.7 25.9 1.0
C49 A:CBC1401 2.8 25.7 1.0
O A:HOH1666 3.5 47.6 1.0
CB A:GLN241 3.9 21.9 1.0
CG A:GLN242 3.9 20.1 1.0
NE2 A:GLN242 4.0 22.4 1.0
C50 A:CBC1401 4.0 25.0 1.0
CG1 A:VAL200 4.1 17.5 1.0
C52 A:CBC1401 4.1 25.4 1.0
O A:GLN241 4.2 21.4 1.0
CD A:GLN242 4.2 21.8 1.0
O A:HOH1578 4.2 26.0 1.0
C51 A:CBC1401 4.5 25.2 1.0
C A:GLN241 4.5 21.0 1.0
CG A:GLN241 4.6 22.6 1.0
CA A:GLN241 4.8 21.7 1.0

Chlorine binding site 2 out of 4 in 2abj

Go back to Chlorine Binding Sites List in 2abj
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.


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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl2401

b:26.7
occ:1.00
CL1 D:CBC2401 0.0 26.7 1.0
C48 D:CBC2401 1.8 26.3 1.0
C49 D:CBC2401 2.7 26.5 1.0
C47 D:CBC2401 2.8 25.6 1.0
CG D:GLN242 3.7 20.6 1.0
O D:HOH2402 3.8 42.4 1.0
O D:GLN241 3.8 21.1 1.0
NE2 D:GLN242 3.9 23.3 1.0
CB D:GLN241 4.0 21.9 1.0
C50 D:CBC2401 4.0 25.9 1.0
O D:HOH2692 4.0 56.1 1.0
CG1 D:VAL200 4.0 21.8 1.0
CD D:GLN242 4.1 22.6 1.0
C52 D:CBC2401 4.1 25.6 1.0
O D:HOH2500 4.1 35.3 1.0
C D:GLN241 4.3 21.1 1.0
C51 D:CBC2401 4.5 25.6 1.0
O D:HOH2683 4.7 33.7 1.0
CA D:GLN241 4.7 21.6 1.0
O D:HOH2483 4.8 41.1 1.0
O D:HOH2658 4.8 46.3 1.0
CG D:GLN241 4.9 21.6 1.0
OE1 D:GLN242 4.9 23.7 1.0
CB D:GLN242 5.0 19.9 1.0

Chlorine binding site 3 out of 4 in 2abj

Go back to Chlorine Binding Sites List in 2abj
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.


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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl3401

b:26.7
occ:1.00
CL1 G:CBC3401 0.0 26.7 1.0
C48 G:CBC3401 1.8 25.4 1.0
C49 G:CBC3401 2.8 25.6 1.0
C47 G:CBC3401 2.8 25.2 1.0
O G:HOH3723 3.5 40.4 1.0
CG G:GLN242 3.6 20.5 1.0
O G:GLN241 3.7 21.2 1.0
NE2 G:GLN242 3.8 22.4 1.0
CD G:GLN242 4.0 21.9 1.0
CG1 G:VAL200 4.0 24.3 1.0
CB G:GLN241 4.0 22.4 1.0
C50 G:CBC3401 4.0 25.2 1.0
C52 G:CBC3401 4.1 25.5 1.0
C G:GLN241 4.3 21.5 1.0
C51 G:CBC3401 4.5 25.4 1.0
CA G:GLN241 4.7 22.1 1.0
O G:HOH3537 4.8 35.8 1.0
OE1 G:GLN242 4.8 22.8 1.0
CG G:GLN241 4.9 22.5 1.0
CB G:GLN242 4.9 20.2 1.0

Chlorine binding site 4 out of 4 in 2abj

Go back to Chlorine Binding Sites List in 2abj
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl4401

b:28.6
occ:1.00
CL1 J:CBC4401 0.0 28.6 1.0
C48 J:CBC4401 1.8 26.2 1.0
C49 J:CBC4401 2.8 25.8 1.0
C47 J:CBC4401 2.8 25.6 1.0
O J:HOH4573 3.6 26.3 1.0
CG J:GLN242 3.9 20.0 1.0
CB J:GLN241 4.0 20.9 1.0
NE2 J:GLN242 4.0 23.4 1.0
C50 J:CBC4401 4.0 24.5 1.0
CG1 J:VAL200 4.0 16.1 1.0
C52 J:CBC4401 4.1 24.9 1.0
CD J:GLN242 4.2 21.8 1.0
O J:GLN241 4.2 20.5 1.0
C51 J:CBC4401 4.5 24.4 1.0
C J:GLN241 4.6 20.3 1.0
CG J:GLN241 4.7 20.5 1.0
CA J:GLN241 4.8 20.8 1.0

Reference:

L.Y.Hu, P.A.Boxer, S.R.Kesten, H.J.Lei, D.J.Wustrow, D.W.Moreland, L.Zhang, K.Ahn, T.R.Ryder, X.Liu, J.R.Rubin, K.Fahnoe, R.T.Carroll, S.Dutta, D.C.Fahnoe, A.W.Probert, R.L.Roof, M.F.Rafferty, C.R.Kostlan, J.D.Scholten, M.Hood, X.D.Ren, G.P.Schielke, T.Z.Su, C.P.Taylor, A.Mistry, P.Mcconnell, C.Hasemann, J.Ohren. The Design and Synthesis of Human Branched-Chain Amino Acid Aminotransferase Inhibitors For Treatment of Neurodegenerative Diseases. Bioorg.Med.Chem.Lett. V. 16 2337 2006.
ISSN: ISSN 0960-894X
PubMed: 16143519
DOI: 10.1016/J.BMCL.2005.07.058
Page generated: Sat Jul 20 05:11:40 2024

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