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Bromine in PDB 1pwx: Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide

Protein crystallography data

The structure of Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide, PDB code: 1pwx was solved by R.M.De Jong, J.J.W.Tiesinga, H.J.Rozeboom, K.H.Kalk, L.Tang, D.B.Janssen, B.W.Dijkstra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.76 / 1.80
Space group P 43
Cell size a, b, c (Å), α, β, γ (°) 103.213, 103.213, 117.413, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 31.3

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide (pdb code 1pwx). 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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide, PDB code: 1pwx:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 1pwx

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Bromine binding site 1 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br601

b:15.8
occ:1.00
 CB A:LEU178 3.3 15.1 1.0
CE1 A:PHE12 3.4 11.9 1.0
O A:HOH649 3.4 26.6 1.0
N A:LEU178 3.5 14.3 1.0
N A:ASN176 3.6 16.8 1.0
CB A:PRO175 3.6 5.8 1.0
CE1 A:TYR187 3.7 26.3 1.0
C A:PRO175 3.8 11.2 1.0
N A:TYR177 3.8 17.0 1.0
O A:HOH617 3.8 30.0 1.0
CA A:ASN176 3.8 16.8 1.0
CD1 A:TYR187 3.9 26.3 1.0
O A:HOH715 3.9 37.0 1.0
CA A:LEU178 4.0 14.3 1.0
O A:PRO175 4.1 11.2 1.0
C A:ASN176 4.1 16.8 1.0
CD1 A:PHE12 4.1 11.9 1.0
O A:LEU178 4.2 14.3 1.0
CZ A:PHE12 4.3 11.9 1.0
CA A:PRO175 4.3 11.2 1.0
CD1 A:PHE186 4.4 20.7 1.0
CD2 A:LEU178 4.4 15.1 1.0
CG A:LEU178 4.5 15.1 1.0
C A:TYR177 4.6 17.0 1.0
C A:LEU178 4.6 14.3 1.0
CA A:TYR177 4.7 17.0 1.0
CG A:PRO175 4.7 5.8 1.0
CZ A:TYR187 4.8 26.3 1.0
CB A:PHE186 4.9 20.7 1.0
CG A:PHE186 4.9 20.7 1.0

Bromine binding site 2 out of 8 in 1pwx

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Bromine binding site 2 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br606

b:5.2
occ:1.00
 N B:GLU141 2.9 11.1 1.0
O B:HOH636 2.9 22.1 1.0
OE2 A:GLU162 3.1 12.7 1.0
CG A:GLU162 3.2 12.7 1.0
O A:ALA158 3.2 14.5 1.0
CB A:GLU162 3.3 12.7 1.0
OG B:SER143 3.4 13.9 1.0
CD A:GLU162 3.5 12.7 1.0
N A:GLU162 3.5 16.4 1.0
CA B:GLU141 3.6 11.1 1.0
CB A:LYS161 3.8 14.4 1.0
C A:ALA158 3.8 14.5 1.0
N B:LEU142 3.9 16.6 1.0
C B:LYS140 3.9 20.4 1.0
CA B:LYS140 4.0 20.4 1.0
CA A:GLU162 4.0 16.4 1.0
O B:TRP139 4.1 13.1 1.0
C B:GLU141 4.1 11.1 1.0
CA A:LEU159 4.2 13.9 1.0
N A:LEU159 4.3 13.9 1.0
C A:LYS161 4.3 12.8 1.0
N B:SER143 4.4 19.8 1.0
CA A:LYS161 4.5 12.8 1.0
CB B:SER143 4.6 13.9 1.0
OE1 A:GLU162 4.6 12.7 1.0
C A:LEU159 4.7 13.9 1.0
O A:LEU159 4.7 13.9 1.0
CG A:LYS161 4.7 14.4 1.0
CA A:ALA158 4.7 14.5 1.0
N A:LYS161 4.8 12.8 1.0
CB A:ALA158 4.8 11.8 1.0
C B:LEU142 4.8 16.6 1.0
CA B:SER143 4.9 19.8 1.0
CB B:LYS140 4.9 17.8 1.0
CB B:GLU141 4.9 16.2 1.0
CA B:LEU142 5.0 16.6 1.0
C B:TRP139 5.0 13.1 1.0

Bromine binding site 3 out of 8 in 1pwx

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Bromine binding site 3 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br604

b:15.8
occ:1.00
 CE1 B:TYR187 3.5 13.8 1.0
N B:TYR177 3.6 19.4 1.0
C B:PRO175 3.6 5.6 1.0
O B:PRO175 3.6 5.6 1.0
N B:LEU178 3.6 11.0 1.0
N B:ASN176 3.6 26.2 1.0
O B:HOH641 3.7 28.4 1.0
CA B:ASN176 3.7 26.2 1.0
CD1 B:TYR187 3.8 13.8 1.0
O B:HOH689 3.8 28.3 1.0
CB B:PRO175 3.8 9.7 1.0
CE1 B:PHE12 3.8 13.8 1.0
C B:ASN176 3.9 26.2 1.0
CB B:LEU178 4.0 12.1 1.0
CD1 B:PHE186 4.1 12.1 1.0
CA B:PRO175 4.3 5.6 1.0
CA B:LEU178 4.4 11.0 1.0
CB B:PHE186 4.4 12.1 1.0
CA B:TYR177 4.4 19.4 1.0
O B:LEU178 4.5 11.0 1.0
C B:TYR177 4.5 19.4 1.0
CG B:PHE186 4.6 12.1 1.0
CZ B:PHE12 4.6 13.8 1.0
CD1 B:PHE12 4.7 13.8 1.0
CZ B:TYR187 4.7 13.8 1.0
O B:ASN176 4.8 26.2 1.0
C B:LEU178 4.9 11.0 1.0
CG B:LEU178 5.0 12.1 1.0

Bromine binding site 4 out of 8 in 1pwx

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Bromine binding site 4 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br605

b:10.8
occ:1.00
 N B:SER2 3.1 20.9 1.0
CE1 B:HIS26 3.9 14.3 1.0
CB B:SER2 3.9 14.8 1.0
NE2 B:HIS26 3.9 14.3 1.0
CA B:SER2 4.1 20.9 1.0
ND1 B:HIS26 4.2 14.3 1.0
CD2 B:HIS26 4.3 14.3 1.0
CG B:HIS26 4.5 14.3 1.0
O B:ALA24 4.5 24.7 1.0

Bromine binding site 5 out of 8 in 1pwx

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Bromine binding site 5 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br608

b:3.8
occ:1.00
 N B:ILE246 2.8 20.2 1.0
O D:PRO138 3.5 21.4 1.0
CA B:MET245 3.5 14.0 1.0
O D:HOH613 3.5 15.3 1.0
CD C:LYS161 3.6 9.4 1.0
CE C:LYS161 3.6 9.4 1.0
C B:MET245 3.6 14.0 1.0
SD B:MET245 3.7 11.1 1.0
CA B:ILE246 3.7 20.2 1.0
CB B:ILE246 3.7 10.1 1.0
O B:ILE246 3.9 20.2 1.0
CE B:MET245 3.9 11.1 1.0
CG C:LYS161 3.9 9.4 1.0
CB B:MET245 4.1 11.1 1.0
CB C:LYS161 4.2 9.4 1.0
C B:ILE246 4.2 20.2 1.0
O B:PRO244 4.3 16.8 1.0
C D:PRO138 4.3 21.4 1.0
CG2 B:ILE246 4.5 10.1 1.0
CG B:MET245 4.6 11.1 1.0
CA D:TRP139 4.7 17.2 1.0
N B:MET245 4.7 14.0 1.0
N D:LYS140 4.7 18.6 1.0
O B:MET245 4.8 14.0 1.0
CG1 B:ILE246 4.8 10.1 1.0
N D:TRP139 4.9 17.2 1.0
NZ C:LYS161 4.9 9.4 1.0
CD1 B:ILE246 4.9 10.1 1.0
C B:PRO244 4.9 16.8 1.0
C D:TRP139 5.0 17.2 1.0

Bromine binding site 6 out of 8 in 1pwx

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Bromine binding site 6 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br602

b:15.8
occ:1.00
 CE1 C:TYR187 3.4 13.6 1.0
O C:HOH609 3.4 18.1 1.0
CA C:ASN176 3.5 16.8 1.0
CD1 C:TYR187 3.5 13.6 1.0
N C:TYR177 3.7 19.3 1.0
O C:PRO175 3.8 15.2 1.0
N C:LEU178 3.9 17.0 1.0
N C:ASN176 3.9 16.8 1.0
C C:ASN176 3.9 16.8 1.0
C C:PRO175 3.9 15.2 1.0
CE1 C:PHE12 4.1 13.2 1.0
CB C:LEU178 4.1 13.7 1.0
CD1 C:PHE186 4.2 14.0 1.0
OD1 C:ASN176 4.3 11.5 1.0
CB C:PHE186 4.3 14.0 1.0
CA C:LEU178 4.5 17.0 1.0
O C:LEU178 4.7 17.0 1.0
CZ C:TYR187 4.7 13.6 1.0
CB C:ASN176 4.7 11.5 1.0
CZ C:PHE12 4.7 13.2 1.0
CG C:PHE186 4.7 14.0 1.0
CA C:TYR177 4.7 19.3 1.0
CG C:PRO175 4.8 12.8 1.0
CB C:PRO175 4.8 12.8 1.0
N C:PHE186 4.8 21.1 1.0
CG C:ASN176 4.8 11.5 1.0
C C:TYR177 4.8 19.3 1.0
O C:ASN176 4.8 16.8 1.0
CD1 C:PHE12 4.8 13.2 1.0
CG C:TYR187 4.8 13.6 1.0
CA C:PRO175 5.0 15.2 1.0

Bromine binding site 7 out of 8 in 1pwx

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Bromine binding site 7 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br607

b:6.8
occ:1.00
 O C:HOH716 3.0 14.0 1.0
O C:PHE12 3.2 15.9 1.0
N C:MET15 3.2 11.2 1.0
C C:HIS11 3.4 19.3 1.0
CG C:MET15 3.5 13.9 1.0
N C:PHE12 3.6 15.9 1.0
CA C:HIS11 3.6 19.3 1.0
CB C:MET15 3.7 13.9 1.0
C C:PHE12 3.7 15.9 1.0
N C:HIS11 3.7 19.3 1.0
OE1 C:GLN214 3.7 12.0 1.0
N C:GLY14 3.8 9.9 1.0
O C:HIS11 3.8 19.3 1.0
O C:VAL9 3.9 10.3 1.0
C C:LYS10 4.0 13.2 1.0
CD C:GLN214 4.0 12.0 1.0
O C:LYS10 4.0 13.2 1.0
CA C:MET15 4.1 11.2 1.0
CA C:GLY14 4.1 9.9 1.0
C C:GLY14 4.1 9.9 1.0
NE2 C:GLN214 4.1 12.0 1.0
C C:GLY13 4.2 17.0 1.0
CA C:PHE12 4.2 15.9 1.0
O C:HOH648 4.3 30.5 1.0
N C:GLY13 4.4 17.0 1.0
CA C:GLY13 4.6 17.0 1.0
CB C:SER183 4.7 15.6 1.0
O C:GLY13 4.8 17.0 1.0
CG C:GLN214 4.8 12.0 1.0
CA C:LYS10 4.8 13.2 1.0
C C:VAL9 4.8 10.3 1.0
SD C:MET15 4.9 13.9 1.0
N C:GLY16 4.9 12.7 1.0
CB C:SER180 5.0 13.7 1.0

Bromine binding site 8 out of 8 in 1pwx

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Bromine binding site 8 out of 8 in the Crystal Structure of the Haloalcohol Dehalogenase Hhec Complexed with Bromide


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 the Haloalcohol Dehalogenase Hhec Complexed with Bromide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br603

b:15.8
occ:1.00
 O D:HOH643 3.5 16.9 1.0
CE1 D:PHE12 3.6 12.6 1.0
CE1 D:TYR187 3.6 14.9 1.0
CD1 D:TYR187 3.7 14.9 1.0
O D:HOH662 3.8 26.3 1.0
CA D:ASN176 3.9 12.5 1.0
O D:PRO175 3.9 17.6 1.0
CD1 D:PHE186 3.9 14.0 1.0
C D:PRO175 4.1 17.6 1.0
N D:ASN176 4.2 12.5 1.0
N D:TYR177 4.2 11.1 1.0
N D:LEU178 4.3 16.7 1.0
CG D:PRO175 4.3 7.4 1.0
CB D:LEU178 4.3 18.8 1.0
OD1 D:ASN176 4.4 12.5 1.0
CZ D:PHE12 4.4 12.6 1.0
CD1 D:PHE12 4.4 12.6 1.0
C D:ASN176 4.4 12.5 1.0
CB D:PHE186 4.5 14.0 1.0
CG D:PHE186 4.6 14.0 1.0
O D:LEU178 4.7 16.7 1.0
CE1 D:PHE186 4.8 14.0 1.0
CA D:LEU178 4.8 16.7 1.0
CB D:PRO175 4.8 7.4 1.0
N D:PHE186 4.9 13.7 1.0
CZ D:TYR187 4.9 14.9 1.0

Reference:

R.M.De Jong, J.J.W.Tiesinga, H.J.Rozeboom, K.H.Kalk, L.Tang, D.B.Janssen, B.W.Dijkstra. Structure and Mechanism of A Bacterial Haloalcohol Dehalogenase: A New Variation of the Short-Chain Dehydrogenase/Reductase Fold Without An Nad(P)H Binding Site Embo J. V. 22 4933 2003.
ISSN: ISSN 0261-4189
PubMed: 14517233
DOI: 10.1093/EMBOJ/CDG479
Page generated: Wed Jul 10 17:13:29 2024

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