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Bromine in PDB 5fr9: Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine

Enzymatic activity of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine

All present enzymatic activity of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine:
2.6.1.18;

Protein crystallography data

The structure of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine, PDB code: 5fr9 was solved by A.Cuetos, W.Kroutil, I.Lavandera, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 194.08 / 2.81
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 84.148, 135.506, 197.319, 90.00, 100.40, 90.00
R / Rfree (%) 21.012 / 23.866

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Bromine atom in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine (pdb code 5fr9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 12 binding sites of Bromine where determined in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine, PDB code: 5fr9:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 12 in 5fr9

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Bromine binding site 1 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1331

b:86.7
occ:1.00
 BR A:9HC1331 0.0 86.7 1.0
CAS A:9HC1331 1.9 73.6 1.0
CAH A:9HC1331 2.8 70.9 1.0
CAI A:9HC1331 2.9 66.0 1.0
CB A:GLN155 3.6 73.9 1.0
CAJ A:9HC1331 4.1 64.9 1.0
CG A:GLN155 4.2 76.9 1.0
CAK A:9HC1331 4.2 63.3 1.0
O A:GLN155 4.3 55.7 1.0
C A:GLN155 4.4 65.3 1.0
CE2 B:PHE136 4.4 66.1 1.0
CA A:GLY284 4.6 57.5 1.0
N A:ILE157 4.6 69.3 1.0
CAU A:9HC1331 4.7 63.1 1.0
CA A:GLN155 4.7 71.0 1.0
O A:GLY284 4.7 61.4 1.0
N A:TRP156 4.8 70.7 1.0
CD2 B:PHE136 4.8 64.3 1.0
C A:TRP156 4.8 69.7 1.0
CA A:ILE157 4.8 67.5 1.0
CB A:ILE157 4.9 73.2 1.0
SD A:MET122 4.9 96.7 1.0

Bromine binding site 2 out of 12 in 5fr9

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Bromine binding site 2 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1331

b:78.2
occ:1.00
 BR B:9HC1331 0.0 78.2 1.0
CAS B:9HC1331 1.9 72.2 1.0
CAH B:9HC1331 2.8 68.7 1.0
CAI B:9HC1331 2.9 62.8 1.0
CB B:GLN155 3.9 61.6 1.0
CAJ B:9HC1331 4.1 63.8 1.0
CAK B:9HC1331 4.2 64.2 1.0
CE2 A:PHE136 4.3 65.1 1.0
O B:GLN155 4.3 63.9 1.0
C B:GLN155 4.4 63.8 1.0
N B:ILE157 4.5 70.5 1.0
CA B:GLY284 4.6 51.5 1.0
CD2 A:PHE136 4.6 67.4 1.0
O B:GLY284 4.7 51.1 1.0
CAU B:9HC1331 4.7 66.4 1.0
CA B:GLN155 4.7 62.7 1.0
CA B:ILE157 4.8 64.8 1.0
N B:TRP156 4.8 65.6 1.0
CB B:ILE157 4.8 66.3 1.0
C B:TRP156 4.8 64.9 1.0

Bromine binding site 3 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 3 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1331

b:80.6
occ:1.00
 BR C:9HC1331 0.0 80.6 1.0
CAS C:9HC1331 1.9 69.6 1.0
CAH C:9HC1331 2.8 71.8 1.0
CAI C:9HC1331 2.9 67.2 1.0
CB C:GLN155 3.6 76.6 1.0
CG1 C:ILE157 3.7 68.0 1.0
CD1 C:ILE157 4.1 69.5 1.0
CAJ C:9HC1331 4.1 67.0 1.0
O C:GLN155 4.2 74.9 1.0
CAK C:9HC1331 4.2 66.8 1.0
CE C:MET122 4.3 92.3 1.0
C C:GLN155 4.4 78.1 1.0
CA C:GLY284 4.4 58.6 1.0
CG C:GLN155 4.4 83.5 1.0
CE2 E:PHE136 4.6 72.9 1.0
O C:GLY284 4.6 59.9 1.0
N C:ILE157 4.6 73.4 1.0
CA C:GLN155 4.6 77.7 1.0
CAU C:9HC1331 4.7 65.4 1.0
N C:TRP156 4.8 77.6 1.0
C C:GLY284 4.9 57.1 1.0
CD2 E:PHE136 4.9 73.7 1.0
C C:TRP156 4.9 71.9 1.0
CA C:ILE157 5.0 69.0 1.0
CB C:ILE157 5.0 68.4 1.0

Bromine binding site 4 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 4 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1331

b:61.8
occ:1.00
 BR D:9HC1331 0.0 61.8 1.0
CAS D:9HC1331 1.9 58.3 1.0
CAI D:9HC1331 2.8 53.6 1.0
CAH D:9HC1331 2.9 49.0 1.0
CB D:GLN155 3.7 61.1 1.0
CAK D:9HC1331 4.1 51.2 1.0
CAJ D:9HC1331 4.2 50.9 1.0
O D:GLN155 4.2 51.2 1.0
CG D:GLN155 4.2 69.7 1.0
C D:GLN155 4.3 55.8 1.0
CE2 F:PHE136 4.4 54.3 1.0
N D:ILE157 4.4 54.4 1.0
CA D:GLY284 4.5 47.2 1.0
O D:GLY284 4.5 53.5 1.0
CA D:ILE157 4.7 62.2 1.0
CAU D:9HC1331 4.7 52.9 1.0
CD2 F:PHE136 4.7 56.1 1.0
CA D:GLN155 4.7 55.5 1.0
N D:TRP156 4.7 61.9 1.0
CE D:MET122 4.7 98.2 1.0
C D:TRP156 4.7 55.4 1.0
CB D:ILE157 4.7 64.7 1.0
C D:GLY284 4.9 45.7 1.0

Bromine binding site 5 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 5 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1331

b:1.0
occ:1.00
 BR E:9HC1331 0.0 1.0 1.0
CAS E:9HC1331 1.9 92.0 1.0
CAI E:9HC1331 2.8 89.8 1.0
CAH E:9HC1331 2.9 87.9 1.0
CB E:GLN155 3.7 83.0 1.0
CAK E:9HC1331 4.1 83.1 1.0
CAJ E:9HC1331 4.2 85.2 1.0
O E:GLN155 4.3 69.8 1.0
CG E:GLN155 4.3 88.1 1.0
CA E:GLY284 4.4 79.3 1.0
C E:GLN155 4.5 82.5 1.0
CE2 C:PHE136 4.5 76.7 1.0
N E:ILE157 4.6 93.0 1.0
O E:GLY284 4.6 85.6 1.0
CAU E:9HC1331 4.7 84.9 1.0
CA E:GLN155 4.8 81.9 1.0
N E:TRP156 4.9 82.7 1.0
CB E:ILE157 4.9 0.3 1.0
CA E:ILE157 4.9 92.8 1.0
SD E:MET122 4.9 0.8 1.0
C E:TRP156 4.9 94.1 1.0
CD2 C:PHE136 4.9 79.7 1.0
C E:GLY284 4.9 80.7 1.0

Bromine binding site 6 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 6 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1331

b:73.7
occ:1.00
 BR F:9HC1331 0.0 73.7 1.0
CAS F:9HC1331 1.9 67.2 1.0
CAH F:9HC1331 2.9 62.1 1.0
CAI F:9HC1331 2.9 61.9 1.0
CB F:GLN155 3.8 62.7 1.0
CAJ F:9HC1331 4.1 59.9 1.0
CAK F:9HC1331 4.2 57.9 1.0
O F:GLN155 4.3 57.9 1.0
C F:GLN155 4.4 56.0 1.0
CG F:GLN155 4.4 70.0 1.0
CE2 D:PHE136 4.4 76.9 1.0
N F:ILE157 4.5 57.6 1.0
CA F:GLY284 4.6 59.6 1.0
O F:GLY284 4.7 52.8 1.0
CAU F:9HC1331 4.7 58.6 1.0
CA F:GLN155 4.7 57.0 1.0
N F:TRP156 4.8 53.9 1.0
CD2 D:PHE136 4.8 73.3 1.0
CA F:ILE157 4.8 64.3 1.0
C F:TRP156 4.8 56.8 1.0
CE F:MET122 4.8 0.4 1.0
CB F:ILE157 4.8 70.2 1.0

Bromine binding site 7 out of 12 in 5fr9

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Bromine binding site 7 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1331

b:78.1
occ:1.00
 BR G:9HC1331 0.0 78.1 1.0
CAS G:9HC1331 1.9 63.8 1.0
CAI G:9HC1331 2.8 60.3 1.0
CAH G:9HC1331 2.9 55.3 1.0
CB G:GLN155 3.7 65.8 1.0
CAK G:9HC1331 4.1 55.0 1.0
CAJ G:9HC1331 4.2 56.5 1.0
CG G:GLN155 4.2 74.6 1.0
CE2 H:PHE136 4.3 73.5 1.0
O G:GLN155 4.3 73.7 1.0
C G:GLN155 4.4 65.7 1.0
N G:ILE157 4.5 68.4 1.0
CD2 H:PHE136 4.6 72.0 1.0
CA G:GLY284 4.6 55.6 1.0
CAU G:9HC1331 4.7 55.8 1.0
O G:GLY284 4.7 55.6 1.0
C G:TRP156 4.7 66.0 1.0
CA G:ILE157 4.7 72.3 1.0
CA G:GLN155 4.7 65.2 1.0
N G:TRP156 4.8 65.5 1.0
CB G:ILE157 4.8 81.0 1.0

Bromine binding site 8 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 8 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1331

b:77.9
occ:1.00
 BR H:9HC1331 0.0 77.9 1.0
CAS H:9HC1331 1.9 63.9 1.0
CAH H:9HC1331 2.8 57.6 1.0
CAI H:9HC1331 2.8 60.6 1.0
CB H:GLN155 3.8 57.7 1.0
CAJ H:9HC1331 4.1 58.7 1.0
CAK H:9HC1331 4.1 53.7 1.0
O H:GLN155 4.2 54.1 1.0
C H:GLN155 4.3 59.2 1.0
CE2 G:PHE136 4.3 59.3 1.0
CA H:GLY284 4.5 55.1 1.0
N H:ILE157 4.5 49.2 1.0
O H:GLY284 4.6 50.4 1.0
CA H:GLN155 4.7 60.7 1.0
CAU H:9HC1331 4.7 52.5 1.0
CD2 G:PHE136 4.7 60.8 1.0
N H:TRP156 4.8 63.0 1.0
CA H:ILE157 4.8 52.8 1.0
CG H:GLN155 4.8 64.1 1.0
CB H:ILE157 4.8 57.8 1.0
C H:TRP156 4.8 49.9 1.0
SD H:MET122 4.9 0.7 1.0
C H:GLY284 4.9 55.7 1.0

Bromine binding site 9 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 9 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Br1331

b:93.6
occ:1.00
 BR I:9HC1331 0.0 93.6 1.0
CAS I:9HC1331 1.9 81.4 1.0
CAI I:9HC1331 2.9 77.6 1.0
CAH I:9HC1331 2.9 75.7 1.0
CB I:GLN155 3.7 85.1 1.0
CAK I:9HC1331 4.2 72.1 1.0
CAJ I:9HC1331 4.2 66.5 1.0
O I:GLN155 4.2 85.3 1.0
C I:GLN155 4.3 88.8 1.0
CE2 K:PHE136 4.3 77.7 1.0
N I:ILE157 4.4 98.6 1.0
CA I:GLY284 4.5 73.8 1.0
O I:GLY284 4.5 83.2 1.0
CA I:ILE157 4.7 99.7 1.0
CA I:GLN155 4.7 86.9 1.0
CAU I:9HC1331 4.7 63.7 1.0
CB I:ILE157 4.7 0.3 1.0
C I:TRP156 4.7 91.1 1.0
N I:TRP156 4.7 82.1 1.0
CD2 K:PHE136 4.7 74.5 1.0
C I:GLY284 4.9 77.6 1.0

Bromine binding site 10 out of 12 in 5fr9

Go back to Bromine Binding Sites List in 5fr9
Bromine binding site 10 out of 12 in the Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Structure of Transaminase Ata-117 ARRMUT11 From Arthrobacter Sp. KNK168 Inhibited with 1-(4-Bromophenyl)-2-Fluoroethylamine within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Br1331

b:88.1
occ:1.00
 BR J:9HC1331 0.0 88.1 1.0
CAS J:9HC1331 1.9 79.2 1.0
CAH J:9HC1331 2.9 76.0 1.0
CAI J:9HC1331 2.9 75.9 1.0
CB J:GLN155 3.7 53.4 1.0
CAK J:9HC1331 4.1 70.8 1.0
CAJ J:9HC1331 4.2 76.3 1.0
CE2 L:PHE136 4.2 77.6 1.0
O J:GLN155 4.3 60.9 1.0
C J:GLN155 4.4 63.2 1.0
CD2 L:PHE136 4.6 78.3 1.0
N J:ILE157 4.6 77.1 1.0
CA J:GLY284 4.6 56.3 1.0
CAU J:9HC1331 4.7 70.6 1.0
CA J:GLN155 4.7 57.4 1.0
O J:GLY284 4.7 52.6 1.0
N J:TRP156 4.8 63.4 1.0
CA J:ILE157 4.8 73.7 1.0
CB J:ILE157 4.9 73.3 1.0
C J:TRP156 4.9 68.2 1.0

Reference:

A.Cuetos, M.Garcia-Ramos, E.Fischereder, A.Diaz-Rodriguez, G.Grogan, V.Gotor, W.Kroutil, I.Lavandera. Catalytic Promiscuity of Transaminases: Preparation of Enantioenriched Beta-Fluoroamines By Formal Tandem Hydrodefluorination/Deamination. Angew.Chem.Int.Ed.Engl. V. 55 3144 2016.
ISSN: ISSN 1433-7851
PubMed: 26836037
DOI: 10.1002/ANIE.201510554
Page generated: Wed Jul 10 23:42:14 2024

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