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Chlorine in PDB 7nya: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36)

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36)

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36):
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36), PDB code: 7nya 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) 47.90 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.584, 103.294, 108.118, 90, 90, 90
R / Rfree (%) 18.3 / 22.1

Other elements in 7nya:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36) also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Fluorine (F) 6 atoms

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 Small Molecule Inhibitor Bay-069 (Compound 36) (pdb code 7nya). 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 Small Molecule Inhibitor Bay-069 (Compound 36), PDB code: 7nya:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7nya

Go back to Chlorine Binding Sites List in 7nya
Chlorine binding site 1 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36)


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 Small Molecule Inhibitor Bay-069 (Compound 36) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:31.0
occ:1.00
 CL1 A:UUZ401 0.0 31.0 1.0
C6 A:UUZ401 1.7 31.3 1.0
C1 A:UUZ401 2.7 32.3 1.0
C5 A:UUZ401 2.7 31.3 1.0
O13 A:UUZ401 2.8 33.2 1.0
C10 A:UUZ401 3.1 30.4 1.0
CE1 A:TYR161 3.4 23.0 1.0
CA A:ALA334 3.6 31.1 1.0
CZ A:PHE49 3.7 27.3 1.0
CE1 A:PHE49 3.7 29.6 1.0
O A:HOH569 3.8 29.7 1.0
CD1 A:TYR161 3.9 23.2 1.0
N A:ALA334 3.9 28.1 1.0
CB A:ALA334 3.9 34.3 1.0
C2 A:UUZ401 4.0 31.3 1.0
CZ A:TYR161 4.0 23.0 1.0
C4 A:UUZ401 4.0 29.1 1.0
C14 A:UUZ401 4.1 27.8 1.0
OH A:TYR161 4.3 23.0 1.0
CE2 A:PHE49 4.4 28.4 1.0
C A:THR333 4.4 28.2 1.0
O A:HOH529 4.4 26.8 1.0
CD1 A:PHE49 4.4 30.8 1.0
C9 A:UUZ401 4.5 34.9 1.0
C3 A:UUZ401 4.5 28.9 1.0
C20 A:UUZ401 4.5 34.6 1.0
O A:THR333 4.7 32.6 1.0
CG A:TYR161 4.7 22.4 1.0
CG2 A:THR333 4.8 39.5 1.0
CE A:LYS99 4.8 30.8 1.0
CE2 A:TYR161 4.8 22.7 1.0
C15 A:UUZ401 4.8 31.4 1.0
CB A:THR333 4.9 36.3 1.0
C A:ALA334 5.0 31.6 1.0

Chlorine binding site 2 out of 2 in 7nya

Go back to Chlorine Binding Sites List in 7nya
Chlorine binding site 2 out of 2 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Small Molecule Inhibitor Bay-069 (Compound 36)


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 Small Molecule Inhibitor Bay-069 (Compound 36) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:33.5
occ:1.00
 CL1 B:UUZ401 0.0 33.5 1.0
C6 B:UUZ401 1.7 32.8 1.0
C1 B:UUZ401 2.6 34.0 1.0
C5 B:UUZ401 2.7 32.2 1.0
O13 B:UUZ401 2.8 40.6 1.0
C10 B:UUZ401 3.1 34.4 1.0
CE1 B:TYR161 3.5 24.4 1.0
CE1 B:PHE49 3.6 33.8 1.0
CA B:ALA334 3.6 32.3 1.0
CZ B:PHE49 3.6 35.2 1.0
CD1 B:TYR161 3.8 26.1 1.0
N B:ALA334 3.8 33.0 1.0
C2 B:UUZ401 4.0 29.8 1.0
C4 B:UUZ401 4.0 30.3 1.0
C B:THR333 4.0 29.5 1.0
CZ B:TYR161 4.1 23.9 1.0
C14 B:UUZ401 4.1 35.1 1.0
O B:THR333 4.1 29.5 1.0
CB B:ALA334 4.2 31.7 1.0
CG2 B:THR333 4.3 36.7 1.0
CD1 B:PHE49 4.3 35.4 1.0
CE2 B:PHE49 4.3 33.7 1.0
OH B:TYR161 4.5 22.0 1.0
C9 B:UUZ401 4.5 33.7 1.0
CB B:THR333 4.5 34.9 1.0
C3 B:UUZ401 4.5 29.4 1.0
O B:HOH505 4.5 30.6 1.0
CG B:TYR161 4.5 23.9 1.0
C20 B:UUZ401 4.6 40.0 1.0
CE B:LYS99 4.6 29.5 1.0
O B:HOH575 4.7 39.1 1.0
CE2 B:TYR161 4.8 23.9 1.0
C B:ALA334 4.8 35.0 1.0
C15 B:UUZ401 4.9 34.9 1.0
CG B:PHE49 4.9 34.9 1.0
CA B:THR333 4.9 31.0 1.0
CD2 B:PHE49 4.9 32.3 1.0
C19 B:UUZ401 4.9 39.1 1.0
CD2 B:TYR161 5.0 24.6 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: Sun Jul 13 04:38:47 2025

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