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Chlorine in PDB 9gz4: Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State

Enzymatic activity of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State

All present enzymatic activity of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State:
1.12.7.2;

Protein crystallography data

The structure of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State, PDB code: 9gz4 was solved by S.B.Carr, Z.Duan, P.Rodroguez-Macia, K.A.Vincent, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.94 / 0.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.718, 87.713, 89.885, 90, 90, 90
R / Rfree (%) 14.4 / 15.2

Other elements in 9gz4:

The structure of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State also contains other interesting chemical elements:

Iron (Fe) 14 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State (pdb code 9gz4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State, PDB code: 9gz4:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 9gz4

Go back to Chlorine Binding Sites List in 9gz4
Chlorine binding site 1 out of 3 in the Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1005

b:21.4
occ:1.00
 HH A:TYR44 2.1 13.0 1.0
O A:HOH1470 2.8 24.3 1.0
OH A:TYR44 2.9 10.8 1.0
HB2 B:PRO121 2.9 14.7 1.0
HG13 B:ILE39 3.1 14.9 1.0
HE2 A:TYR44 3.1 11.6 1.0
O A:HOH1481 3.2 33.5 1.0
HD2 A:HIS75 3.2 9.3 1.0
HB3 B:TYR122 3.7 11.6 1.0
CE2 A:TYR44 3.8 9.6 1.0
CZ A:TYR44 3.8 9.7 1.0
HG21 B:ILE39 3.8 14.3 1.0
HA B:TYR122 3.9 12.0 1.0
CB B:PRO121 3.9 12.2 1.0
CD2 A:HIS75 3.9 7.7 1.0
CG1 B:ILE39 3.9 12.4 1.0
HB B:ILE39 4.0 13.0 1.0
N B:TYR122 4.1 10.1 1.0
HB3 B:PRO121 4.1 14.7 1.0
HG12 B:ILE39 4.1 14.9 1.0
HB3 A:HIS75 4.2 9.8 1.0
H B:TYR122 4.2 12.1 1.0
C B:PRO121 4.2 10.6 1.0
CA B:TYR122 4.3 10.0 1.0
CB B:ILE39 4.4 10.8 1.0
O A:HOH1150 4.4 22.6 1.0
CB B:TYR122 4.4 9.7 1.0
O B:HOH331 4.5 32.0 1.0
O B:PRO121 4.5 10.9 1.0
CG2 B:ILE39 4.6 11.9 1.0
HG2 B:PRO121 4.6 14.7 1.0
CG A:HIS75 4.6 7.3 1.0
CA B:PRO121 4.7 11.3 1.0
NE2 A:HIS75 4.7 7.5 1.0
HB2 B:TYR122 4.8 11.6 1.0
CG B:PRO121 4.8 12.2 1.0
O B:HOH273 4.8 14.6 1.0
CB A:HIS75 4.9 8.1 1.0
HG23 A:THR40 4.9 15.9 1.0
HD2 B:PRO121 5.0 13.7 1.0

Chlorine binding site 2 out of 3 in 9gz4

Go back to Chlorine Binding Sites List in 9gz4
Chlorine binding site 2 out of 3 in the Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1006

b:21.3
occ:1.00
 H A:ASP17 2.3 15.8 1.0
HA A:PRO16 2.8 15.5 1.0
HE1 A:HIS14 2.9 16.0 1.0
N A:ASP17 3.2 13.1 1.0
HB2 A:ALA20 3.2 15.7 1.0
HD11 A:LEU25 3.3 24.9 1.0
HB2 A:ASP17 3.5 19.0 1.0
CA A:PRO16 3.6 12.9 1.0
CE1 A:HIS14 3.7 13.3 1.0
HB3 A:ASP17 3.7 19.0 1.0
HD21 A:LEU25 3.7 26.2 1.0
HB3 A:PRO16 3.8 15.8 1.0
HB1 A:ALA20 3.9 15.7 1.0
C A:PRO16 3.9 13.2 1.0
CB A:ASP17 4.0 15.8 1.0
CB A:ALA20 4.0 13.1 1.0
CD1 A:LEU25 4.1 20.7 1.0
CA A:ASP17 4.2 13.5 1.0
NE2 A:HIS14 4.2 13.7 1.0
HD13 A:LEU25 4.2 24.9 1.0
CB A:PRO16 4.3 13.1 1.0
HB3 A:ALA20 4.5 15.7 1.0
CD2 A:LEU25 4.5 21.8 1.0
HD22 A:LEU25 4.6 26.2 1.0
O A:THR15 4.6 13.2 1.0
O A:HOH1379 4.7 43.8 1.0
N A:PRO16 4.7 12.5 1.0
HD12 A:LEU25 4.8 24.9 1.0
ND1 A:HIS14 4.8 13.0 1.0
HA A:ASP17 4.8 16.2 1.0
HA A:ALA20 4.9 14.9 1.0
CG A:LEU25 4.9 20.3 1.0
O A:ASP17 4.9 11.9 1.0
O A:HOH1428 4.9 26.7 1.0
HB2 A:PRO16 5.0 15.8 1.0
HG3 A:PRO16 5.0 16.2 1.0
HD1 A:HIS14 5.0 15.6 1.0

Chlorine binding site 3 out of 3 in 9gz4

Go back to Chlorine Binding Sites List in 9gz4
Chlorine binding site 3 out of 3 in the Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fefe Hydrogenase From Desulfovibrio Desulfuricans Labelled with Cyanophenylalanine - Reduced State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1007

b:20.2
occ:1.00
 H A:GLY128 2.5 12.1 1.0
O A:HOH1483 2.9 39.2 1.0
HB A:THR127 3.0 10.9 1.0
O A:HOH1362 3.1 13.8 1.0
HG12 A:VAL125 3.2 13.4 1.0
H A:THR127 3.3 10.4 1.0
O A:HOH1360 3.3 36.2 1.0
N A:GLY128 3.3 10.1 1.0
N A:THR127 3.6 8.6 1.0
CB A:THR127 3.8 9.1 1.0
O A:VAL125 3.9 11.9 1.0
HA3 A:GLY128 3.9 12.8 1.0
CA A:THR127 4.1 9.1 1.0
CG1 A:VAL125 4.1 11.1 1.0
HA A:THR126 4.2 10.6 1.0
C A:THR127 4.2 9.4 1.0
C A:THR126 4.2 8.7 1.0
CA A:GLY128 4.2 10.6 1.0
HG11 A:VAL125 4.3 13.4 1.0
OG1 A:THR127 4.3 9.2 1.0
C A:VAL125 4.3 9.9 1.0
HB A:VAL125 4.4 12.6 1.0
HG1 A:THR127 4.5 11.1 1.0
CA A:THR126 4.5 8.8 1.0
OD1 A:ASP279 4.6 18.8 1.0
N A:THR126 4.6 9.0 1.0
H A:LYS129 4.7 12.3 1.0
OD2 A:ASP279 4.7 20.5 1.0
O A:HOH1458 4.7 18.5 1.0
HG13 A:VAL125 4.7 13.4 1.0
CB A:VAL125 4.7 10.5 1.0
HA2 A:GLY128 4.8 12.8 1.0
CG A:ASP279 4.9 19.0 1.0
HG22 A:THR127 4.9 11.8 1.0
CG2 A:THR127 5.0 9.8 1.0
O A:THR126 5.0 9.6 1.0

Reference:

Z.Duan, J.Wei, S.B.Carr, M.Ramirez, R.M.Evans, P.A.Ash, P.Rodriguez-Macia, A.Sachdeva, K.A.Vincent. Cyanophenylalanine As An Infrared Probe For Iron-Sulfur Cluster Redox State in Multi-Centre Metalloenzymes. Chembiochem 00251 2025.
ISSN: ESSN 1439-7633
PubMed: 40347495
DOI: 10.1002/CBIC.202500251
Page generated: Sun Jul 13 16:58:22 2025

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