Fluorine in PDB 7nwe: Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10

Enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10

All present enzymatic activity of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10:
2.6.1.42;

Protein crystallography data

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10, PDB code: 7nwe 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) 47.78 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 66.49, 103.461, 107.749, 90, 90, 90
R / Rfree (%) 21.1 / 24.5

Other elements in 7nwe:

The structure of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

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 Inhibitor Compound 10 (pdb code 7nwe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10, PDB code: 7nwe:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:84.1
occ:1.00
 F27 A:UTE401 0.0 84.1 1.0
C25 A:UTE401 1.3 70.4 1.0
F28 A:UTE401 2.2 65.0 1.0
F26 A:UTE401 2.2 64.6 1.0
C24 A:UTE401 2.4 67.7 1.0
C29 A:UTE401 2.8 67.5 1.0
O B:VAL175 3.5 56.4 1.0
N23 A:UTE401 3.6 60.2 1.0
NE2 A:GLN234 3.7 57.7 1.0
CG A:GLN234 3.9 57.3 1.0
CD A:GLN234 4.0 58.9 1.0
C2 A:UTE401 4.2 65.0 1.0
C21 A:UTE401 4.8 57.6 1.0
C B:VAL175 4.8 53.7 1.0
OE1 A:GLN234 4.8 64.1 1.0
O1 A:UTE401 5.0 65.7 1.0

Fluorine binding site 2 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:65.0
occ:1.00
 F28 A:UTE401 0.0 65.0 1.0
C25 A:UTE401 1.3 70.4 1.0
F26 A:UTE401 2.2 64.6 1.0
F27 A:UTE401 2.2 84.1 1.0
C24 A:UTE401 2.3 67.7 1.0
N23 A:UTE401 2.7 60.2 1.0
NE2 A:GLN234 3.1 57.7 1.0
O A:GLN243 3.3 55.4 1.0
NE2 A:GLN244 3.4 61.1 1.0
CD A:GLN234 3.6 58.9 1.0
C29 A:UTE401 3.6 67.5 1.0
OE1 A:GLN244 3.8 62.1 1.0
CD A:GLN244 3.8 59.3 1.0
OE1 A:GLN234 4.0 64.1 1.0
C21 A:UTE401 4.1 57.6 1.0
CG A:GLN234 4.2 57.3 1.0
C A:GLN243 4.6 54.9 1.0
C2 A:UTE401 4.7 65.0 1.0
O22 A:UTE401 4.8 56.4 1.0
N3 A:UTE401 4.9 61.2 1.0
CG A:GLN244 5.0 56.3 1.0

Fluorine binding site 3 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:64.6
occ:1.00
 F26 A:UTE401 0.0 64.6 1.0
C25 A:UTE401 1.3 70.4 1.0
F28 A:UTE401 2.2 65.0 1.0
F27 A:UTE401 2.2 84.1 1.0
C24 A:UTE401 2.3 67.7 1.0
N23 A:UTE401 3.2 60.2 1.0
CD A:GLN234 3.2 58.9 1.0
C29 A:UTE401 3.2 67.5 1.0
CG A:GLN234 3.2 57.3 1.0
NE2 A:GLN234 3.5 57.7 1.0
OE1 A:GLN234 3.5 64.1 1.0
OE1 A:GLN244 4.0 62.1 1.0
O B:VAL175 4.0 56.4 1.0
CB A:GLN234 4.2 55.5 1.0
C21 A:UTE401 4.4 57.6 1.0
C2 A:UTE401 4.4 65.0 1.0
NE2 A:GLN244 4.6 61.1 1.0
CD A:GLN244 4.6 59.3 1.0
O A:GLN243 4.8 55.4 1.0
N3 A:UTE401 4.9 61.2 1.0

Fluorine binding site 4 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 4 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


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 Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:93.8
occ:1.00
 F27 B:UTE401 0.0 93.8 1.0
C25 B:UTE401 1.3 98.0 1.0
F26 B:UTE401 2.2 103.5 1.0
F28 B:UTE401 2.2 98.2 1.0
C24 B:UTE401 2.3 90.9 1.0
N23 B:UTE401 2.9 87.0 1.0
NE2 B:GLN244 3.0 69.4 1.0
NE2 B:GLN234 3.1 67.0 1.0
O B:GLN243 3.3 56.9 1.0
C29 B:UTE401 3.5 80.7 1.0
CD B:GLN234 3.6 64.8 1.0
OE1 B:GLN234 4.1 67.1 1.0
C21 B:UTE401 4.2 86.5 1.0
CG B:GLN234 4.2 58.6 1.0
CD B:GLN244 4.2 63.1 1.0
C B:GLN243 4.6 59.7 1.0
C2 B:UTE401 4.6 74.4 1.0
O A:VAL175 4.7 55.8 1.0
OE1 B:GLN244 4.8 60.5 1.0
N3 B:UTE401 4.9 81.6 1.0
O22 B:UTE401 5.0 84.8 1.0

Fluorine binding site 5 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:98.2
occ:1.00
 F28 B:UTE401 0.0 98.2 1.0
C25 B:UTE401 1.3 98.0 1.0
F26 B:UTE401 2.2 103.5 1.0
F27 B:UTE401 2.2 93.8 1.0
C24 B:UTE401 2.3 90.9 1.0
N23 B:UTE401 2.9 87.0 1.0
NE2 B:GLN244 3.1 69.4 1.0
CD B:GLN234 3.1 64.8 1.0
OE1 B:GLN234 3.1 67.1 1.0
C29 B:UTE401 3.4 80.7 1.0
NE2 B:GLN234 3.4 67.0 1.0
CG B:GLN234 3.5 58.6 1.0
CD B:GLN244 3.9 63.1 1.0
OE1 B:GLN244 4.0 60.5 1.0
O B:GLN243 4.2 56.9 1.0
O A:VAL175 4.2 55.8 1.0
C21 B:UTE401 4.2 86.5 1.0
CB B:GLN234 4.5 54.4 1.0
C2 B:UTE401 4.5 74.4 1.0
N3 B:UTE401 4.9 81.6 1.0

Fluorine binding site 6 out of 6 in 7nwe

Go back to Fluorine Binding Sites List in 7nwe
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Cytosolic Branched-Chain Aminotransferase (BCAT1) in Complex with Plp and Inhibitor Compound 10 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:103.5
occ:1.00
 F26 B:UTE401 0.0 103.5 1.0
C25 B:UTE401 1.3 98.0 1.0
F27 B:UTE401 2.2 93.8 1.0
F28 B:UTE401 2.2 98.2 1.0
C24 B:UTE401 2.4 90.9 1.0
O A:VAL175 2.6 55.8 1.0
C29 B:UTE401 2.8 80.7 1.0
CG B:GLN234 3.4 58.6 1.0
CD B:GLN234 3.6 64.8 1.0
NE2 B:GLN234 3.6 67.0 1.0
N23 B:UTE401 3.7 87.0 1.0
C A:VAL175 3.8 53.5 1.0
C2 B:UTE401 4.2 74.4 1.0
OE1 B:GLN234 4.3 67.1 1.0
CB B:GLN234 4.6 54.4 1.0
CB A:VAL175 4.7 52.9 1.0
NE2 B:GLN244 4.7 69.4 1.0
CA A:VAL175 4.7 50.6 1.0
N A:LYS176 4.7 57.1 1.0
CA A:LYS176 4.8 60.5 1.0
C21 B:UTE401 4.8 86.5 1.0
O1 B:UTE401 4.9 68.6 1.0
CB A:LYS176 4.9 68.2 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: Wed Apr 5 00:22:12 2023

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy