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Iron in PDB 6b6g: Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction

Enzymatic activity of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction

All present enzymatic activity of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction:
2.6.1.19; 2.6.1.22;

Protein crystallography data

The structure of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction, PDB code: 6b6g was solved by R.Mascarenhas, J.I.Juncosa, K.Takaya, L.V.Le, M.J.Moschitto, R.B.Silverman, D.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.71 / 1.95
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 69.633, 228.022, 70.816, 90.00, 109.14, 90.00
R / Rfree (%) 16.8 / 21.3

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction (pdb code 6b6g). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction, PDB code: 6b6g:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 6b6g

Go back to Iron Binding Sites List in 6b6g
Iron binding site 1 out of 4 in the Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:25.4
occ:1.00
 FE1 A:FES501 0.0 25.4 1.0
S1 A:FES501 2.2 26.2 1.0
S2 A:FES501 2.2 24.5 1.0
SG A:CYS135 2.4 22.3 1.0
SG A:CYS138 2.5 25.9 1.0
FE2 A:FES501 2.8 26.0 1.0
CB A:CYS138 3.2 18.8 1.0
CB A:CYS135 3.4 23.9 1.0
N A:CYS135 3.7 19.7 1.0
N A:CYS138 3.8 21.7 1.0
CA A:CYS135 4.0 25.8 1.0
CA A:CYS138 4.1 21.6 1.0
C A:ALA134 4.4 19.9 1.0
CB A:ALA134 4.5 21.3 1.0
C A:CYS135 4.5 21.9 1.0
SG B:CYS135 4.5 26.1 1.0
O A:CYS135 4.6 26.1 1.0
O B:HOH773 4.7 48.2 1.0
CA A:ALA134 4.8 20.1 1.0
N A:ALA134 4.8 26.0 1.0
SG B:CYS138 4.9 23.0 1.0
C A:SER137 4.9 20.3 0.8
C A:SER137 4.9 20.5 0.1
O A:HOH812 5.0 32.5 1.0
CB A:SER137 5.0 22.3 0.1

Iron binding site 2 out of 4 in 6b6g

Go back to Iron Binding Sites List in 6b6g
Iron binding site 2 out of 4 in the Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:26.0
occ:1.00
 FE2 A:FES501 0.0 26.0 1.0
S2 A:FES501 2.2 24.5 1.0
S1 A:FES501 2.2 26.2 1.0
SG B:CYS135 2.4 26.1 1.0
SG B:CYS138 2.5 23.0 1.0
FE1 A:FES501 2.8 25.4 1.0
CB B:CYS138 3.2 24.1 1.0
CB B:CYS135 3.3 20.9 1.0
N B:CYS135 3.7 19.1 1.0
N B:CYS138 3.8 23.1 1.0
CA B:CYS135 4.0 27.2 1.0
CA B:CYS138 4.1 28.3 1.0
C B:ALA134 4.4 24.7 1.0
C B:CYS135 4.5 29.6 1.0
SG A:CYS135 4.5 22.3 1.0
O B:CYS135 4.5 23.8 1.0
CB B:ALA134 4.5 25.4 1.0
CA B:ALA134 4.8 25.4 1.0
N B:ALA134 4.8 24.1 1.0
SG A:CYS138 4.9 25.9 1.0
C B:SER137 4.9 21.8 1.0
O B:HOH767 4.9 28.2 1.0

Iron binding site 3 out of 4 in 6b6g

Go back to Iron Binding Sites List in 6b6g
Iron binding site 3 out of 4 in the Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:19.3
occ:1.00
 FE1 C:FES501 0.0 19.3 1.0
S1 C:FES501 2.2 23.0 1.0
S2 C:FES501 2.2 19.0 1.0
SG D:CYS135 2.4 19.7 1.0
SG D:CYS138 2.4 18.7 1.0
FE2 C:FES501 2.8 20.2 1.0
CB D:CYS138 3.3 23.0 1.0
CB D:CYS135 3.4 14.3 1.0
N D:CYS135 3.8 13.2 1.0
N D:CYS138 3.8 16.2 1.0
CA D:CYS135 4.1 17.5 1.0
CA D:CYS138 4.2 17.2 1.0
C D:ALA134 4.4 15.7 1.0
SG C:CYS135 4.5 19.5 1.0
C D:CYS135 4.5 21.6 1.0
O D:CYS135 4.6 14.5 1.0
CB D:ALA134 4.6 15.2 1.0
SG C:CYS138 4.7 19.0 1.0
O D:HOH654 4.8 32.4 1.0
O D:HOH838 4.8 28.8 1.0
CA D:ALA134 4.9 17.8 1.0
N D:ALA134 4.9 16.5 1.0
C D:SER137 4.9 15.0 1.0

Iron binding site 4 out of 4 in 6b6g

Go back to Iron Binding Sites List in 6b6g
Iron binding site 4 out of 4 in the Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Gaba Aminotransferase Bound to (S)-3-Amino-4- (Difluoromethylenyl)Cyclopent-1-Ene-1-Carboxylic Acid, An Potent Inactivatorfor the Treatment of Addiction within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe501

b:20.2
occ:1.00
 FE2 C:FES501 0.0 20.2 1.0
S2 C:FES501 2.2 19.0 1.0
S1 C:FES501 2.2 23.0 1.0
SG C:CYS135 2.4 19.5 1.0
SG C:CYS138 2.5 19.0 1.0
FE1 C:FES501 2.8 19.3 1.0
CB C:CYS138 3.3 15.7 1.0
CB C:CYS135 3.4 17.8 1.0
N C:CYS135 3.7 13.2 1.0
N C:CYS138 3.8 16.9 1.0
CA C:CYS135 4.0 15.5 1.0
CA C:CYS138 4.1 22.6 1.0
C C:ALA134 4.4 14.5 1.0
C C:CYS135 4.5 16.8 1.0
SG D:CYS135 4.5 19.7 1.0
O C:CYS135 4.5 16.1 1.0
CB C:ALA134 4.5 15.2 1.0
SG D:CYS138 4.7 18.7 1.0
O C:HOH826 4.8 26.5 1.0
CA C:ALA134 4.8 18.5 1.0
N C:ALA134 4.8 15.0 1.0
C C:SER137 4.9 17.9 0.8
C C:SER137 4.9 18.0 0.2
CB C:SER137 5.0 19.2 0.2
O C:HOH627 5.0 37.6 1.0
CB C:SER137 5.0 19.1 0.8

Reference:

J.I.Juncosa, K.Takaya, H.V.Le, M.J.Moschitto, P.M.Weerawarna, R.Mascarenhas, D.Liu, S.L.Dewey, R.B.Silverman. Design and Mechanism of (S)-3-Amino-4-(Difluoromethylenyl) Cyclopent-1-Ene-1-Carboxylic Acid, A Highly Potent Gamma-Aminobutyric Acid Aminotransferase Inactivator For the Treatment of Addiction. J. Am. Chem. Soc. V. 140 2151 2018.
ISSN: ESSN 1520-5126
PubMed: 29381352
DOI: 10.1021/JACS.7B10965
Page generated: Tue Aug 6 14:05:15 2024

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