Fluorine 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:

Magnesium (Mg) 1 atom
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7nwa

Go back to Fluorine Binding Sites List in 7nwa
Fluorine binding site 1 out of 4 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 Fluorine with other atoms in the F 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:F401

b:19.7
occ:1.00
 F16 A:UTT401 0.0 19.7 1.0
C9 A:UTT401 1.3 16.8 1.0
C10 A:UTT401 2.3 16.9 1.0
C8 A:UTT401 2.4 16.7 1.0
C7 A:UTT401 2.8 18.4 1.0
N A:THR260 3.2 19.0 0.7
N A:THR260 3.2 18.3 0.3
N6 A:UTT401 3.2 18.9 1.0
O A:HOH677 3.2 22.8 1.0
O A:VAL258 3.3 17.2 1.0
OE1 A:GLN244 3.4 20.6 1.0
CG A:MET261 3.4 17.8 1.0
CA A:GLY259 3.4 17.8 1.0
C11 A:UTT401 3.6 17.6 1.0
C13 A:UTT401 3.6 17.1 1.0
OG1 A:THR260 3.7 28.8 0.7
C A:GLY259 3.7 20.2 1.0
C5 A:UTT401 3.8 19.2 1.0
SD A:MET261 3.8 19.3 1.0
CD A:GLN244 3.8 19.8 1.0
C A:VAL258 4.0 17.1 1.0
N A:MET261 4.0 18.0 1.0
N A:GLY259 4.1 17.8 1.0
CB A:MET261 4.1 16.5 1.0
C12 A:UTT401 4.1 18.4 1.0
CA A:THR260 4.2 21.4 0.7
CA A:THR260 4.2 18.1 0.3
CG2 A:THR260 4.3 18.8 0.3
N4 A:UTT401 4.3 18.1 1.0
C A:THR260 4.3 18.7 0.3
C A:THR260 4.4 21.9 0.7
NE2 A:GLN244 4.4 23.2 1.0
CG A:GLN244 4.5 20.4 1.0
CB A:THR260 4.5 24.7 0.7
C1 A:UTT401 4.6 16.2 1.0
CB A:THR260 4.7 17.8 0.3
CA A:MET261 4.7 17.2 1.0
F14 A:UTT401 4.7 19.9 1.0
O A:GLY259 4.9 22.4 1.0

Fluorine binding site 2 out of 4 in 7nwa

Go back to Fluorine Binding Sites List in 7nwa
Fluorine binding site 2 out of 4 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 Fluorine with other atoms in the F 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
A:F401

b:19.9
occ:1.00
 F14 A:UTT401 0.0 19.9 1.0
C13 A:UTT401 1.4 17.1 1.0
C12 A:UTT401 2.4 18.4 1.0
C8 A:UTT401 2.4 16.7 1.0
C7 A:UTT401 2.8 18.4 1.0
CZ A:PHE194 3.2 31.3 1.0
CE2 A:PHE194 3.4 28.7 1.0
CE2 A:TYR193 3.5 27.2 1.0
SG A:CYS338 3.5 26.4 1.0
N6 A:UTT401 3.6 18.9 1.0
C11 A:UTT401 3.6 17.6 1.0
C9 A:UTT401 3.6 16.8 1.0
CD2 A:TYR193 4.0 25.7 1.0
NE2 A:GLN244 4.0 23.2 1.0
O A:HOH778 4.0 31.0 1.0
C10 A:UTT401 4.1 16.9 1.0
CG1 A:VAL202 4.3 26.4 1.0
O A:HOH700 4.3 22.5 1.0
CE1 A:PHE194 4.4 30.9 1.0
CZ A:TYR193 4.4 27.4 1.0
CB A:CYS338 4.5 22.6 1.0
CD A:GLN244 4.5 19.8 1.0
CG A:GLN244 4.5 20.4 1.0
O A:HOH678 4.6 42.3 1.0
OH A:TYR193 4.6 29.2 1.0
CD2 A:PHE194 4.6 29.4 1.0
F16 A:UTT401 4.7 19.7 1.0
C5 A:UTT401 4.8 19.2 1.0
SD A:MET261 4.9 19.3 1.0

Fluorine binding site 3 out of 4 in 7nwa

Go back to Fluorine Binding Sites List in 7nwa
Fluorine binding site 3 out of 4 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 Fluorine with other atoms in the F binding site number 3 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:F401

b:23.3
occ:1.00
 F16 B:UTT401 0.0 23.3 1.0
C9 B:UTT401 1.3 22.1 1.0
C10 B:UTT401 2.3 20.9 1.0
C8 B:UTT401 2.4 18.9 1.0
C7 B:UTT401 2.8 20.2 1.0
CZ B:PHE194 3.2 39.5 1.0
CE2 B:PHE194 3.5 36.1 1.0
CE2 B:TYR193 3.5 45.8 1.0
SG B:CYS338 3.6 25.6 1.0
C11 B:UTT401 3.6 20.3 1.0
N6 B:UTT401 3.6 20.4 1.0
C13 B:UTT401 3.6 21.0 1.0
CD2 B:TYR193 3.7 42.7 1.0
O B:HOH772 3.8 45.3 1.0
NE2 B:GLN244 4.1 25.7 1.0
C12 B:UTT401 4.1 20.0 1.0
CG1 B:VAL202 4.1 26.8 1.0
O B:HOH676 4.3 24.9 1.0
CE1 B:PHE194 4.3 40.7 1.0
CB B:CYS338 4.4 21.2 1.0
CZ B:TYR193 4.5 50.5 1.0
CD B:GLN244 4.6 24.9 1.0
CG B:GLN244 4.6 23.5 1.0
CD2 B:PHE194 4.7 40.9 1.0
F14 B:UTT401 4.7 22.4 1.0
CG B:TYR193 4.8 43.4 1.0
SD B:MET261 4.9 17.1 1.0
C5 B:UTT401 4.9 18.6 1.0
OH B:TYR193 4.9 58.3 1.0

Fluorine binding site 4 out of 4 in 7nwa

Go back to Fluorine Binding Sites List in 7nwa
Fluorine binding site 4 out of 4 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 Fluorine with other atoms in the F binding site number 4 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:F401

b:22.4
occ:1.00
 F14 B:UTT401 0.0 22.4 1.0
C13 B:UTT401 1.3 21.0 1.0
C8 B:UTT401 2.4 18.9 1.0
C12 B:UTT401 2.4 20.0 1.0
C7 B:UTT401 2.8 20.2 1.0
N6 B:UTT401 3.2 20.4 1.0
O B:HOH736 3.2 31.0 1.0
N B:THR260 3.3 16.6 1.0
OE1 B:GLN244 3.3 25.2 1.0
O B:VAL258 3.3 17.6 1.0
CA B:GLY259 3.4 19.9 1.0
CG B:MET261 3.5 16.2 1.0
C9 B:UTT401 3.6 22.1 1.0
C11 B:UTT401 3.6 20.3 1.0
C5 B:UTT401 3.7 18.6 1.0
CD B:GLN244 3.7 24.9 1.0
OG1 B:THR260 3.8 24.6 1.0
SD B:MET261 3.8 17.1 1.0
C B:GLY259 3.8 18.4 1.0
C B:VAL258 4.0 19.4 1.0
N B:GLY259 4.1 19.1 1.0
N B:MET261 4.1 14.5 1.0
C10 B:UTT401 4.1 20.9 1.0
N4 B:UTT401 4.2 17.6 1.0
CB B:MET261 4.2 15.2 1.0
NE2 B:GLN244 4.3 25.7 1.0
CA B:THR260 4.3 19.3 1.0
CG B:GLN244 4.4 23.5 1.0
C B:THR260 4.4 18.9 1.0
C1 B:UTT401 4.5 16.6 1.0
CB B:THR260 4.6 23.5 1.0
F16 B:UTT401 4.7 23.3 1.0
CA B:MET261 4.8 14.1 1.0
CB B:GLN244 5.0 21.3 1.0
O B:GLY259 5.0 20.5 1.0
C25 B:UTT401 5.0 20.2 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: Fri Aug 2 10:16:49 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy