Chlorine in PDB 7nwa: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A:
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A, PDB code: 7nwa was solved by R.C.Hillig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.49 / 1.59
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.986, 106.316, 108.982, 90, 90, 90
R / Rfree (%) 16.8 / 19.9

Other elements in 7nwa:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A (pdb code 7nwa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A, PDB code: 7nwa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7nwa

Go back to Chlorine Binding Sites List in 7nwa
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A


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 Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:20.7
occ:0.80
 CL1 A:UTT401 0.0 20.7 0.8
C11 A:UTT401 1.7 17.6 1.0
C12 A:UTT401 2.7 18.4 1.0
C10 A:UTT401 2.7 16.9 1.0
CG2 A:VAL258 3.4 24.1 1.0
CG2 A:VAL202 3.5 23.5 1.0
O A:CYS338 3.6 20.8 1.0
CG2 A:VAL340 3.7 20.1 1.0
CG1 A:VAL258 3.8 18.9 1.0
C9 A:UTT401 4.0 16.8 1.0
C13 A:UTT401 4.0 17.1 1.0
CB A:CYS338 4.1 22.6 1.0
CB A:VAL258 4.2 19.5 1.0
N A:GLY330 4.2 18.4 1.0
CA A:GLY330 4.4 18.1 1.0
CD2 A:LEU204 4.4 21.4 1.0
C8 A:UTT401 4.5 16.7 1.0
C A:CYS338 4.5 20.1 1.0
O A:PRO339 4.6 20.2 1.0
SD A:MET261 4.7 19.3 1.0
O A:HOH700 4.7 22.5 1.0
CB A:VAL202 4.8 24.7 1.0
CG A:GLN244 4.9 20.4 1.0
CA A:CYS338 5.0 21.6 1.0
O A:VAL258 5.0 17.2 1.0
C A:PRO339 5.0 19.8 1.0

Chlorine binding site 2 out of 2 in 7nwa

Go back to Chlorine Binding Sites List in 7nwa
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A


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 Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Compound A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:22.5
occ:0.80
 CL1 B:UTT401 0.0 22.5 0.8
C11 B:UTT401 1.7 20.3 1.0
C10 B:UTT401 2.7 20.9 1.0
C12 B:UTT401 2.7 20.0 1.0
CG2 B:VAL202 3.5 25.6 1.0
O B:CYS338 3.6 18.4 1.0
CG2 B:VAL340 3.6 18.8 1.0
CG2 B:VAL258 3.8 20.7 1.0
C9 B:UTT401 4.0 22.1 1.0
C13 B:UTT401 4.0 21.0 1.0
CB B:VAL258 4.1 24.1 1.0
N B:GLY330 4.1 14.8 1.0
CB B:CYS338 4.2 21.2 1.0
CA B:GLY330 4.4 15.0 1.0
CD2 B:LEU204 4.4 25.2 1.0
C B:CYS338 4.5 17.5 1.0
C8 B:UTT401 4.5 18.9 1.0
O B:PRO339 4.6 21.4 1.0
SD B:MET261 4.6 17.1 1.0
O B:HOH676 4.7 24.9 1.0
CB B:VAL202 4.8 24.9 1.0
C B:PRO339 4.9 19.4 1.0
CG1 B:VAL258 4.9 30.6 1.0
CG B:GLN244 4.9 23.5 1.0
CB B:VAL340 5.0 18.8 1.0
O B:VAL258 5.0 17.6 1.0

Reference:

J.Gunther, R.C.Hillig, K.Zimmermann, S.Kaulfuss, C.Lemos, D.Nguyen, H.Rehwinkel, M.Habgood, C.Lechner, R.Neuhaus, U.Ganzer, M.Drewes, J.Chai, L.Bouche. Bay-069, A Novel (Trifluoromethyl)Pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe. J.Med.Chem. V. 65 14366 2022.
ISSN: ISSN 0022-2623
PubMed: 36261130
DOI: 10.1021/ACS.JMEDCHEM.2C00441
Page generated: Tue Jul 30 01:07:26 2024

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