Bromine in PDB 8hfk: Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone

The structure of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone, PDB code: 8hfk was solved by X.D.Hou, D.J.Yin, Y.J.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.05 / 2.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	124.867, 124.867, 133.195, 90, 90, 90
R / Rfree (%)	20.2 / 28.9

The binding sites of Bromine atom in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone (pdb code 8hfk). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone, PDB code: 8hfk:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:41.9 occ:1.00 BR1 A:L8U302 0.0 41.9 1.0 C08 A:L8U302 1.9 45.6 1.0 C07 A:L8U302 2.6 48.5 1.0 O09 A:L8U302 2.6 46.9 1.0 SD A:MET202 3.1 22.0 1.0 OH A:TYR165 3.5 17.2 1.0 CZ A:TYR165 3.6 17.0 1.0 C3N A:NAP301 3.8 20.0 1.0 C4N A:NAP301 3.8 20.4 1.0 C05 A:L8U302 3.9 53.7 1.0 CG A:MET202 4.0 21.6 1.0 CE2 A:TYR165 4.0 16.5 1.0 C2N A:NAP301 4.0 19.4 1.0 CG2 A:VAL105 4.1 19.6 1.0 C5N A:NAP301 4.1 20.1 1.0 CG1 A:VAL206 4.1 34.9 1.0 CB A:VAL105 4.1 19.6 1.0 CE1 A:TYR165 4.2 17.1 1.0 C7N A:NAP301 4.2 20.8 1.0 N1N A:NAP301 4.3 20.1 1.0 C6N A:NAP301 4.3 20.2 1.0 O7N A:NAP301 4.3 20.9 1.0 C06 A:L8U302 4.4 52.7 1.0 CZ A:PHE162 4.6 22.1 1.0 O2D A:NAP301 4.7 19.4 1.0 CE A:MET202 4.7 22.2 1.0 CB A:MET202 4.8 22.0 1.0 CD2 A:TYR165 4.8 16.6 1.0 C2D A:NAP301 4.9 20.6 1.0 CD1 A:TYR165 4.9 17.5 1.0 CG1 A:VAL105 5.0 20.3 1.0 N7N A:NAP301 5.0 21.8 1.0

Bromine binding site 2 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:129.0 occ:1.00 BR2 A:L8U302 0.0 129.0 1.0 C02 A:L8U302 1.9 67.6 1.0 C03 A:L8U302 2.8 64.3 1.0 C01 A:L8U302 2.9 59.8 1.0 CB A:ALA268 3.3 45.0 1.0 CA A:ALA268 3.4 43.9 1.0 C A:ALA268 3.8 45.9 1.0 C04 A:L8U302 4.1 59.2 1.0 C06 A:L8U302 4.2 52.7 1.0 OD1 A:ASN152 4.4 39.4 1.0 C A:GLY196 4.5 18.0 1.0 N A:GLY197 4.5 19.1 1.0 C05 A:L8U302 4.6 53.7 1.0 ND2 A:ASN152 4.6 38.3 1.0 O A:GLY196 4.6 17.5 1.0 CA A:GLY197 4.7 20.1 1.0 N A:ALA268 4.7 41.4 1.0 O A:ALA268 4.8 46.0 1.0 CA A:GLY196 4.9 17.4 1.0 CG A:ASN152 5.0 37.2 1.0

Bromine binding site 3 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:49.5 occ:1.00 BR1 B:L8U302 0.0 49.5 1.0 C08 B:L8U302 1.9 56.9 1.0 C07 B:L8U302 2.9 61.0 1.0 O09 B:L8U302 3.0 61.3 1.0 C4N B:NAP301 3.7 24.3 1.0 SD B:MET202 3.8 29.1 1.0 OH B:TYR165 3.8 24.6 1.0 C3N B:NAP301 3.8 25.3 1.0 CZ B:TYR165 4.0 27.6 1.0 CZ B:PHE162 4.1 42.4 1.0 CG1 B:VAL206 4.1 50.5 1.0 C7N B:NAP301 4.1 25.7 1.0 CG2 B:VAL105 4.1 22.5 1.0 CG B:MET202 4.1 28.3 1.0 C5N B:NAP301 4.1 23.7 1.0 N7N B:NAP301 4.2 24.7 1.0 CE2 B:TYR165 4.2 29.1 1.0 C05 B:L8U302 4.3 67.9 1.0 C2N B:NAP301 4.3 24.5 1.0 CG2 B:VAL206 4.6 47.8 1.0 CE1 B:TYR165 4.6 28.6 1.0 C6N B:NAP301 4.6 23.0 1.0 N1N B:NAP301 4.7 23.2 1.0 O7N B:NAP301 4.7 27.0 1.0 CB B:VAL105 4.7 23.1 1.0 C06 B:L8U302 4.8 71.2 1.0 CB B:VAL206 4.8 48.4 1.0 CE2 B:PHE162 4.9 43.0 1.0 CE1 B:PHE162 4.9 40.2 1.0 CD2 B:TYR165 5.0 29.5 1.0

Bromine binding site 4 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ B:Br302 b:127.7 occ:1.00 BR2 B:L8U302 0.0 127.7 1.0 C02 B:L8U302 2.0 89.1 1.0 C01 B:L8U302 2.9 82.2 1.0 C03 B:L8U302 2.9 76.2 1.0 C06 B:L8U302 4.2 71.2 1.0 C04 B:L8U302 4.2 71.1 1.0 CB B:ALA226 4.7 62.6 1.0 C05 B:L8U302 4.7 67.9 1.0 CE1 B:PHE203 5.0 37.0 1.0

Bromine binding site 5 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:55.3 occ:1.00 BR1 C:L8U302 0.0 55.3 1.0 C08 C:L8U302 1.9 61.3 1.0 O09 C:L8U302 2.7 61.4 1.0 C07 C:L8U302 2.7 66.7 1.0 C4N C:NAP301 3.6 22.6 1.0 SD C:MET202 3.7 34.2 1.0 C3N C:NAP301 3.8 23.0 1.0 OH C:TYR165 3.8 18.9 1.0 CZ C:TYR165 4.0 18.9 1.0 CG2 C:VAL105 4.1 19.7 1.0 C5N C:NAP301 4.1 22.7 1.0 C7N C:NAP301 4.1 21.7 1.0 CE2 C:TYR165 4.1 18.7 1.0 CG1 C:VAL206 4.2 46.7 1.0 C05 C:L8U302 4.2 77.0 1.0 CZ C:PHE162 4.2 31.9 1.0 O7N C:NAP301 4.2 20.6 1.0 CG C:MET202 4.3 32.5 1.0 C2N C:NAP301 4.3 23.7 1.0 C6N C:NAP301 4.6 23.4 1.0 CE1 C:TYR165 4.7 19.2 1.0 N1N C:NAP301 4.7 23.6 1.0 N7N C:NAP301 4.8 21.0 1.0 CB C:VAL105 4.8 20.0 1.0 CB C:VAL206 4.9 45.8 1.0 CD2 C:TYR165 4.9 19.5 1.0 C06 C:L8U302 4.9 76.9 1.0 O10 C:L8U302 5.0 79.0 1.0 CE2 C:PHE162 5.0 30.3 1.0

Bromine binding site 6 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ C:Br302 b:128.6 occ:1.00 BR2 C:L8U302 0.0 128.6 1.0 C02 C:L8U302 1.9 89.2 1.0 C01 C:L8U302 2.9 82.7 1.0 C03 C:L8U302 2.9 85.9 1.0 O C:GLY196 3.4 18.8 1.0 C04 C:L8U302 4.2 82.0 1.0 C06 C:L8U302 4.2 76.9 1.0 C C:GLY196 4.4 18.5 1.0 CA C:GLY197 4.7 19.1 1.0 CB C:ALA267 4.7 53.3 1.0 C05 C:L8U302 4.7 77.0 1.0 OD1 C:ASN152 4.8 40.5 1.0 N C:GLY197 5.0 18.6 1.0

Bromine binding site 7 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ D:Br302 b:44.5 occ:1.00 BR1 D:L8U302 0.0 44.5 1.0 C08 D:L8U302 1.9 48.3 1.0 C07 D:L8U302 2.8 51.9 1.0 SD D:MET202 2.9 24.4 1.0 O09 D:L8U302 2.9 52.4 1.0 CG D:MET202 3.2 26.1 1.0 CG2 D:VAL206 3.7 32.7 1.0 C3N D:NAP301 3.8 22.6 1.0 C4N D:NAP301 3.9 22.5 1.0 OH D:TYR165 3.9 20.5 1.0 C7N D:NAP301 4.0 23.1 1.0 O7N D:NAP301 4.1 23.0 1.0 CG2 D:VAL105 4.2 20.7 1.0 CZ D:TYR165 4.2 20.9 1.0 CB D:MET202 4.2 27.8 1.0 C05 D:L8U302 4.3 57.2 1.0 C2N D:NAP301 4.3 22.5 1.0 CB D:VAL105 4.4 20.2 1.0 O D:MET202 4.4 27.5 1.0 C5N D:NAP301 4.4 23.3 1.0 C D:MET202 4.5 29.1 1.0 CE D:MET202 4.5 25.2 1.0 N7N D:NAP301 4.6 23.0 1.0 CE2 D:TYR165 4.6 20.8 1.0 N D:PHE203 4.7 31.0 1.0 N1N D:NAP301 4.8 22.1 1.0 CB D:VAL206 4.8 33.4 1.0 C06 D:L8U302 4.8 57.5 1.0 CE1 D:TYR165 4.8 21.4 1.0 C6N D:NAP301 4.8 22.6 1.0 CZ D:PHE162 4.9 27.1 1.0 CA D:MET202 5.0 30.0 1.0

Bromine binding site 8 out of 8 in the Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Cbar Mutant (H162F) in Complex with Nadp+ and Halogenated Aryl Ketone within 5.0Å range: probe atom residue distance (Å) B Occ D:Br302 b:127.4 occ:1.00 BR2 D:L8U302 0.0 127.4 1.0 C02 D:L8U302 1.9 69.6 1.0 C03 D:L8U302 2.9 63.3 1.0 C01 D:L8U302 2.9 63.8 1.0 OD1 D:ASN152 4.1 32.4 1.0 C04 D:L8U302 4.1 62.4 1.0 C06 D:L8U302 4.1 57.5 1.0 N D:GLY197 4.3 28.1 1.0 CA D:GLY197 4.6 29.2 1.0 C05 D:L8U302 4.6 57.2 1.0 CB D:ALA267 4.7 41.5 1.0 C D:GLY196 4.7 28.0 1.0 CG D:ASN152 5.0 36.2 1.0 ND2 D:ASN152 5.0 32.5 1.0

X.Hou, H.Xu, Z.Yuan, Z.Deng, K.Fu, Y.Gao, C.Liu, Y.Zhang, Y.Rao. Structural Analysis of An Anthrol Reductase Inspires Enantioselective Synthesis of Enantiopure Hydroxycycloketones and Beta-Halohydrins. Nat Commun V. 14 353 2023.
ISSN: ESSN 2041-1723
PubMed: 36681664
DOI: 10.1038/S41467-023-36064-4