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Chlorine in PDB 4ihc: Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703

Protein crystallography data

The structure of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703, PDB code: 4ihc was solved by Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, N.F.Al Obaidi, M.Stead, J.Love, J.A.Gerlt, S.C.Almo, Enzyme Functioninitiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.331, 224.347, 87.076, 90.00, 97.96, 90.00
R / Rfree (%) 17.3 / 22.8

Other elements in 4ihc:

The structure of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 also contains other interesting chemical elements:

Magnesium (Mg) 8 atoms
Iodine (I) 19 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 (pdb code 4ihc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703, PDB code: 4ihc:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4ihc

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Chlorine binding site 1 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:33.7
occ:1.00
 NE B:ARG44 3.1 15.9 1.0
O A:HOH666 3.1 17.9 1.0
O A:HOH837 3.3 31.0 1.0
NH2 B:ARG44 3.6 11.2 1.0
CZ B:ARG44 3.7 15.8 1.0
CB A:ALA51 3.8 13.3 1.0
CB A:ALA90 3.9 15.9 1.0
CD B:ARG44 4.0 10.2 1.0
CE A:MET87 4.2 18.0 1.0
O B:HOH846 4.2 39.1 1.0
CG A:MET87 4.2 15.4 1.0
CA A:MET87 4.3 13.9 1.0
O A:ALA51 4.4 18.6 1.0
O A:MET87 4.4 10.9 1.0
CB A:MET87 4.5 11.0 1.0
CG A:MET56 4.5 30.9 1.0
SD A:MET56 4.5 36.5 1.0
CA A:ALA51 4.6 18.2 1.0
C A:ALA51 4.6 18.7 1.0
CB A:TYR55 4.7 10.4 1.0
C A:MET87 4.9 22.5 1.0
NH1 B:ARG44 5.0 8.5 1.0

Chlorine binding site 2 out of 9 in 4ihc

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Chlorine binding site 2 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl504

b:39.0
occ:1.00
 O G:HOH780 2.8 25.0 1.0
O G:HOH826 3.1 37.0 1.0
NE C:ARG44 3.1 14.0 1.0
NH2 C:ARG44 3.4 12.8 1.0
CZ C:ARG44 3.7 11.9 1.0
CB G:ALA90 4.0 7.8 1.0
CB G:ALA51 4.0 18.9 1.0
O C:HOH832 4.1 32.3 1.0
CD C:ARG44 4.1 12.7 1.0
CE G:MET87 4.2 23.5 1.0
CA G:MET87 4.4 14.9 1.0
O G:MET87 4.5 8.9 1.0
O G:ALA51 4.6 17.8 1.0
SD G:MET87 4.6 27.4 1.0
CG G:MET56 4.7 42.8 1.0
SD G:MET56 4.8 46.5 1.0
CA G:ALA51 4.8 16.4 1.0
CB G:TYR55 4.8 15.7 1.0
CB G:MET87 4.8 10.7 1.0
C G:ALA51 4.9 17.1 1.0
NH1 C:ARG44 5.0 9.1 1.0
C G:MET87 5.0 14.0 1.0

Chlorine binding site 3 out of 9 in 4ihc

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Chlorine binding site 3 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl504

b:27.9
occ:1.00
 O D:HOH831 3.2 40.5 1.0
NE D:ARG44 3.2 12.8 1.0
O H:HOH665 3.3 21.4 1.0
NH2 D:ARG44 3.6 11.5 1.0
CZ D:ARG44 3.8 10.3 1.0
CB H:ALA90 3.8 16.7 1.0
CE H:MET87 3.9 53.6 1.0
CB H:ALA51 4.0 10.9 1.0
O H:ALA51 4.1 24.9 1.0
CD D:ARG44 4.2 8.7 1.0
CG H:MET56 4.4 41.6 1.0
C H:ALA51 4.5 17.9 1.0
CA H:ALA51 4.6 12.0 1.0
CA H:MET87 4.6 10.8 1.0
SD H:MET56 4.6 44.8 1.0
O H:MET87 4.6 13.2 1.0
CB H:TYR55 4.7 13.2 1.0
CG H:MET87 4.8 14.1 1.0
CB H:MET87 4.9 12.3 1.0

Chlorine binding site 4 out of 9 in 4ihc

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Chlorine binding site 4 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl503

b:33.5
occ:1.00
 O F:HOH751 3.0 28.3 1.0
O E:HOH780 3.0 28.3 1.0
NE E:ARG44 3.1 18.1 1.0
NH2 E:ARG44 3.4 11.1 1.0
CZ E:ARG44 3.7 21.6 1.0
O E:HOH811 3.9 27.5 1.0
CB F:ALA51 4.0 14.4 1.0
CB F:ALA90 4.0 10.2 1.0
CD E:ARG44 4.2 14.7 1.0
CE F:MET87 4.2 25.8 1.0
CA F:MET87 4.2 13.6 1.0
CB F:MET87 4.5 14.8 1.0
O F:MET87 4.5 15.2 1.0
O F:ALA51 4.7 13.1 1.0
SD F:MET87 4.7 24.2 1.0
CB F:TYR55 4.7 11.3 1.0
CG F:MET56 4.7 50.3 1.0
SD F:MET56 4.8 57.2 1.0
CA F:ALA51 4.8 18.7 1.0
C F:ALA51 4.9 16.1 1.0
C F:MET87 4.9 21.0 1.0

Chlorine binding site 5 out of 9 in 4ihc

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Chlorine binding site 5 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl504

b:35.6
occ:1.00
 O E:HOH606 2.8 17.9 1.0
O F:HOH813 2.8 28.0 1.0
N E:ASP64 3.2 14.6 1.0
O F:HOH775 3.4 15.5 1.0
CA E:LYS63 3.7 18.0 1.0
CB E:ASP64 3.7 22.9 1.0
CB E:LYS63 3.7 15.3 1.0
C E:LYS63 4.0 15.3 1.0
CG E:LYS63 4.0 16.7 1.0
CA E:ASP64 4.1 13.4 1.0
O E:HOH615 4.2 20.9 1.0
CD E:LYS63 4.7 13.4 1.0
CD E:ARG67 4.7 18.5 1.0
O E:ASP64 4.8 9.6 1.0
NH1 E:ARG67 4.9 21.1 1.0
C E:ASP64 4.9 14.3 1.0
N E:LYS63 4.9 13.3 1.0
O E:GLY62 4.9 12.7 1.0

Chlorine binding site 6 out of 9 in 4ihc

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Chlorine binding site 6 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl504

b:34.4
occ:1.00
 NE F:ARG44 2.9 17.3 1.0
O E:HOH737 3.0 38.5 1.0
NH2 F:ARG44 3.4 15.8 1.0
CZ F:ARG44 3.6 10.2 1.0
CE E:MET56 3.8 24.9 1.0
CE E:MET87 3.9 24.0 1.0
CB E:ALA51 3.9 8.8 1.0
CD F:ARG44 4.0 12.2 1.0
CB E:ALA90 4.1 20.1 1.0
O E:ALA51 4.3 23.5 1.0
CA E:MET87 4.4 13.4 1.0
O E:MET87 4.6 13.0 1.0
CA E:ALA51 4.6 10.7 1.0
CB E:MET87 4.6 15.7 1.0
C E:ALA51 4.6 18.6 1.0
CB E:TYR55 4.7 13.6 1.0
SD E:MET87 4.7 30.7 1.0
NH1 F:ARG44 4.9 10.2 1.0
CG F:ARG44 5.0 11.5 1.0
C E:MET87 5.0 11.9 1.0

Chlorine binding site 7 out of 9 in 4ihc

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Chlorine binding site 7 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl503

b:30.3
occ:1.00
 N G:THR229 3.3 6.8 1.0
CG2 G:THR229 3.6 10.3 1.0
CB G:PRO196 3.6 19.2 1.0
OG1 G:THR232 3.7 20.6 1.0
CA G:VAL228 3.8 8.8 1.0
CB G:VAL228 4.0 13.0 1.0
C G:VAL228 4.0 16.2 1.0
O G:HOH745 4.0 26.7 1.0
OG1 G:THR229 4.0 16.0 1.0
CG G:PRO196 4.1 29.2 1.0
CB G:THR232 4.2 17.4 1.0
CB G:THR229 4.2 11.0 1.0
CG2 G:THR232 4.3 17.4 1.0
CA G:THR229 4.3 13.0 1.0
CG G:GLU197 4.3 63.7 1.0
CG1 G:VAL228 4.4 6.2 1.0
C G:PRO196 4.5 21.4 1.0
N G:GLU197 4.6 21.6 1.0
CA G:PRO196 4.7 24.6 1.0
O G:PRO196 4.8 17.8 1.0
O G:ARG227 5.0 17.4 1.0
CA G:GLU197 5.0 18.8 1.0

Chlorine binding site 8 out of 9 in 4ihc

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Chlorine binding site 8 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl504

b:35.8
occ:1.00
 O C:HOH694 3.0 23.0 1.0
NE G:ARG44 3.1 9.4 1.0
NH2 G:ARG44 3.7 11.2 1.0
CE C:MET56 3.8 36.6 1.0
CB C:ALA51 3.8 10.8 1.0
CZ G:ARG44 3.8 13.4 1.0
CB C:ALA90 4.0 14.8 1.0
CD G:ARG44 4.1 12.3 1.0
O C:ALA51 4.2 18.2 1.0
CA C:MET87 4.3 12.8 1.0
O C:MET87 4.5 13.8 1.0
SD C:MET87 4.5 26.0 1.0
C C:ALA51 4.6 17.1 1.0
CA C:ALA51 4.6 13.1 1.0
CB C:TYR55 4.7 11.7 1.0
CB C:MET87 4.8 16.7 1.0
C C:MET87 4.9 12.0 1.0

Chlorine binding site 9 out of 9 in 4ihc

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Chlorine binding site 9 out of 9 in the Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Probable Mannonate Dehydratase DD703_0947 (Target Efi-502222) From Dickeya Dadantii ECH703 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl503

b:37.4
occ:1.00
 O D:HOH649 2.8 25.7 1.0
NE H:ARG44 3.2 14.1 1.0
O H:HOH840 3.2 32.7 1.0
NH2 H:ARG44 3.5 11.5 1.0
CZ H:ARG44 3.8 12.0 1.0
CB D:ALA90 3.8 11.8 1.0
CB D:ALA51 4.0 9.5 1.0
CD H:ARG44 4.2 11.2 1.0
O D:HOH795 4.2 26.1 1.0
CG D:MET87 4.2 13.5 1.0
CE D:MET87 4.2 11.7 1.0
CA D:MET87 4.3 12.9 1.0
CG D:MET56 4.3 33.3 1.0
O D:ALA51 4.4 21.6 1.0
CB D:MET87 4.4 13.5 1.0
O D:MET87 4.5 15.2 1.0
SD D:MET56 4.6 44.9 1.0
C D:ALA51 4.7 19.4 1.0
CB D:TYR55 4.7 11.2 1.0
CA D:ALA51 4.7 11.7 1.0
C D:MET87 4.9 16.5 1.0

Reference:

Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, N.F.Al Obaidi, M.Stead, J.Love, J.A.Gerlt, S.C.Almo. Crystal Structure of Mannonate Dehydratase DD703_0947 From Dickeya Dadantii ECH703 To Be Published.
Page generated: Fri Jul 11 16:50:29 2025

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