Atomistry » Chlorine » PDB 7nr3-7o04 » 7nya
Atomistry »
  Chlorine »
    PDB 7nr3-7o04 »
      7nya »

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: Tue Jul 30 01:10:45 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy