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Chlorine in PDB 4h1z: Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)

Protein crystallography data

The structure of Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104), PDB code: 4h1z 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, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.02 / 2.01
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 102.723, 121.702, 137.691, 90.00, 99.79, 90.00
R / Rfree (%) 17.2 / 22.9

Other elements in 4h1z:

The structure of Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) also contains other interesting chemical elements:

Magnesium (Mg) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) (pdb code 4h1z). 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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104), PDB code: 4h1z:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 4h1z

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Chlorine binding site 1 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:27.8
occ:0.50
 CL B:CL402 0.0 27.8 0.5
CL B:CL402 1.7 26.1 0.5
O B:HOH687 2.9 30.8 1.0
N B:PHE118 3.2 25.7 1.0
N F:PHE118 3.2 27.9 1.0
N B:TYR119 3.5 26.2 1.0
O B:GLY116 3.5 24.2 1.0
CA F:GLY117 3.5 21.5 1.0
CD2 F:PHE118 3.6 20.9 1.0
CA B:GLY117 3.8 24.4 1.0
C B:GLY117 3.8 30.9 1.0
C F:GLY117 3.9 25.7 1.0
O F:HOH526 3.9 37.4 1.0
CA B:PHE118 4.0 26.3 1.0
CB B:PHE118 4.1 29.1 1.0
CB F:PHE118 4.1 19.4 1.0
C B:GLY116 4.1 30.3 1.0
CB B:TYR119 4.1 18.7 1.0
CA F:PHE118 4.2 23.0 1.0
C B:PHE118 4.3 25.9 1.0
N B:GLY117 4.3 20.5 1.0
CG F:PHE118 4.3 30.1 1.0
N F:GLY117 4.4 26.3 1.0
CA B:TYR119 4.4 25.7 1.0
O F:GLY116 4.4 27.1 1.0
CD2 B:PHE118 4.5 22.1 1.0
CE2 F:PHE118 4.6 24.7 1.0
N F:TYR119 4.6 22.9 1.0
CD1 B:TYR114 4.6 25.1 1.0
C F:GLY116 4.7 32.0 1.0
O F:HOH667 4.8 53.9 1.0
CG B:PHE118 4.8 26.3 1.0
O B:GLY117 4.8 26.1 1.0
C F:PHE118 5.0 26.5 1.0

Chlorine binding site 2 out of 9 in 4h1z

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Chlorine binding site 2 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:26.1
occ:0.50
 CL B:CL402 0.0 26.1 0.5
CL B:CL402 1.7 27.8 0.5
N B:PHE118 3.1 25.7 1.0
N F:PHE118 3.2 27.9 1.0
O F:HOH526 3.3 37.4 1.0
N F:TYR119 3.4 22.9 1.0
CD2 B:PHE118 3.4 22.1 1.0
CA B:GLY117 3.6 24.4 1.0
O F:GLY116 3.7 27.1 1.0
C B:GLY117 3.8 30.9 1.0
CB F:PHE118 3.9 19.4 1.0
CB B:PHE118 3.9 29.1 1.0
C F:GLY117 3.9 25.7 1.0
CA F:PHE118 3.9 23.0 1.0
CA F:GLY117 4.0 21.5 1.0
CA B:PHE118 4.1 26.3 1.0
O B:HOH687 4.1 30.8 1.0
CG B:PHE118 4.1 26.3 1.0
CB F:TYR119 4.1 19.5 1.0
C F:PHE118 4.1 26.5 1.0
C F:GLY116 4.3 32.0 1.0
CA F:TYR119 4.3 23.1 1.0
CD2 F:PHE118 4.4 20.9 1.0
CE2 B:PHE118 4.4 20.5 1.0
N B:TYR119 4.5 26.2 1.0
O B:GLY116 4.5 24.2 1.0
N F:GLY117 4.5 26.3 1.0
N B:GLY117 4.6 20.5 1.0
CD1 F:TYR114 4.6 24.5 1.0
CG F:PHE118 4.6 30.1 1.0
C B:GLY116 4.8 30.3 1.0
C B:PHE118 4.9 25.9 1.0
O F:GLY117 4.9 24.1 1.0
O F:HOH667 5.0 53.9 1.0

Chlorine binding site 3 out of 9 in 4h1z

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Chlorine binding site 3 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:30.7
occ:0.50
 CL C:CL401 0.0 30.7 0.5
CL C:CL401 1.5 29.6 0.5
O C:HOH560 3.0 37.0 1.0
N A:PHE118 3.1 36.8 1.0
N C:PHE118 3.3 37.7 1.0
CD2 A:PHE118 3.5 34.0 1.0
CA A:GLY117 3.5 28.3 1.0
N C:TYR119 3.6 29.5 1.0
C A:GLY117 3.8 39.4 1.0
O A:HOH537 3.8 45.8 1.0
O C:GLY116 3.8 34.2 1.0
C C:GLY117 4.0 51.4 1.0
CB C:PHE118 4.0 24.2 1.0
CA C:GLY117 4.0 32.4 1.0
CA C:PHE118 4.0 31.7 1.0
CB A:PHE118 4.0 30.0 1.0
CA A:PHE118 4.1 33.9 1.0
CG A:PHE118 4.2 44.2 1.0
CB C:TYR119 4.3 22.3 1.0
C C:GLY116 4.3 29.6 1.0
C C:PHE118 4.3 21.9 1.0
CD2 C:PHE118 4.4 26.4 1.0
N A:GLY117 4.4 31.9 1.0
O A:GLY116 4.4 39.1 1.0
O A:HOH501 4.4 53.8 1.0
N C:GLY117 4.4 33.8 1.0
CE2 A:PHE118 4.4 24.4 1.0
N A:TYR119 4.4 39.2 1.0
CA C:TYR119 4.5 33.0 1.0
C A:GLY116 4.7 40.3 1.0
CG C:PHE118 4.7 27.5 1.0
CD1 C:TYR114 4.7 32.8 1.0
C A:PHE118 4.9 40.4 1.0
O C:GLY117 5.0 33.0 1.0

Chlorine binding site 4 out of 9 in 4h1z

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Chlorine binding site 4 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:29.6
occ:0.50
 CL C:CL401 0.0 29.6 0.5
CL C:CL401 1.5 30.7 0.5
O A:HOH537 3.1 45.8 1.0
N C:PHE118 3.1 37.7 1.0
N A:PHE118 3.3 36.8 1.0
CD2 C:PHE118 3.4 26.4 1.0
N A:TYR119 3.5 39.2 1.0
CA C:GLY117 3.7 32.4 1.0
O A:GLY116 3.7 39.1 1.0
C C:GLY117 3.9 51.4 1.0
CB C:PHE118 3.9 24.2 1.0
CA A:GLY117 3.9 28.3 1.0
C A:GLY117 3.9 39.4 1.0
O C:HOH560 4.0 37.0 1.0
CA C:PHE118 4.1 31.7 1.0
CA A:PHE118 4.1 33.9 1.0
CB A:PHE118 4.1 30.0 1.0
CG C:PHE118 4.1 27.5 1.0
CB A:TYR119 4.2 33.4 1.0
C A:GLY116 4.3 40.3 1.0
C A:PHE118 4.3 40.4 1.0
CE2 C:PHE118 4.4 42.4 1.0
CD2 A:PHE118 4.4 34.0 1.0
N C:GLY117 4.4 33.8 1.0
CA A:TYR119 4.4 33.8 1.0
N A:GLY117 4.4 31.9 1.0
N C:TYR119 4.5 29.5 1.0
O A:HOH501 4.5 53.8 1.0
O C:GLY116 4.6 34.2 1.0
CD1 A:TYR114 4.6 27.2 1.0
C C:GLY116 4.8 29.6 1.0
CG A:PHE118 4.8 44.2 1.0
C C:PHE118 4.9 21.9 1.0
O A:GLY117 5.0 28.8 1.0

Chlorine binding site 5 out of 9 in 4h1z

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Chlorine binding site 5 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl403

b:58.0
occ:1.00
 O D:HOH559 2.7 39.8 1.0
N C:ASP250 3.2 34.3 1.0
N C:ILE249 3.4 27.6 1.0
CB C:ASP250 3.5 42.8 1.0
CG C:ASP250 3.5 40.0 1.0
OD2 C:ASP250 3.6 67.3 1.0
O C:GLU247 3.7 37.8 1.0
CA C:ASP250 3.9 32.5 1.0
C C:ASP248 4.0 27.7 1.0
OD1 C:ASP248 4.1 30.8 1.0
O D:HOH555 4.1 48.4 1.0
CA C:ASP248 4.1 27.8 1.0
CA C:ILE249 4.1 30.5 1.0
C C:ILE249 4.1 32.5 1.0
OD1 C:ASP250 4.2 53.6 1.0
CB C:ILE249 4.3 33.6 1.0
O A:HOH599 4.6 46.1 1.0
C C:GLU247 4.7 39.3 1.0
N C:GLY251 4.8 31.3 1.0
CG1 A:VAL276 4.8 28.8 1.0
O C:ASP248 4.9 31.0 1.0
N C:ASP248 4.9 28.7 1.0
C C:ASP250 5.0 41.9 1.0

Chlorine binding site 6 out of 9 in 4h1z

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Chlorine binding site 6 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl402

b:27.1
occ:0.50
 CL D:CL402 0.0 27.1 0.5
CL D:CL402 1.5 28.3 0.5
O D:HOH510 3.0 44.1 1.0
N D:PHE118 3.1 40.0 1.0
N H:PHE118 3.2 30.4 1.0
O D:GLY116 3.4 34.0 1.0
N D:TYR119 3.4 31.8 1.0
CD2 H:PHE118 3.6 29.5 1.0
O H:HOH525 3.6 44.5 1.0
CA D:GLY117 3.7 29.8 1.0
C D:GLY117 3.7 30.6 1.0
CA H:GLY117 3.7 43.7 1.0
C H:GLY117 3.9 37.0 1.0
CA D:PHE118 4.0 41.4 1.0
C D:GLY116 4.0 42.0 1.0
CB H:PHE118 4.0 27.2 1.0
CB D:PHE118 4.0 37.5 1.0
CB D:TYR119 4.1 32.0 1.0
CA H:PHE118 4.2 23.8 1.0
N D:GLY117 4.2 26.7 1.0
C D:PHE118 4.2 38.7 1.0
CG H:PHE118 4.3 29.6 1.0
CD2 D:PHE118 4.3 29.2 1.0
CA D:TYR119 4.4 33.5 1.0
N H:GLY117 4.4 35.0 1.0
O H:GLY116 4.5 30.3 1.0
CE2 H:PHE118 4.5 29.9 1.0
N H:TYR119 4.6 33.0 1.0
CG D:PHE118 4.7 41.9 1.0
C H:GLY116 4.7 40.7 1.0
O D:GLY117 4.7 25.9 1.0
O H:HOH591 4.8 61.1 1.0
CD1 D:TYR114 4.9 28.4 1.0
C H:PHE118 4.9 23.9 1.0

Chlorine binding site 7 out of 9 in 4h1z

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Chlorine binding site 7 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl402

b:28.3
occ:0.50
 CL D:CL402 0.0 28.3 0.5
CL D:CL402 1.5 27.1 0.5
O H:HOH525 2.8 44.5 1.0
N H:PHE118 3.1 30.4 1.0
N D:PHE118 3.2 40.0 1.0
N H:TYR119 3.4 33.0 1.0
CD2 D:PHE118 3.5 29.2 1.0
CA D:GLY117 3.6 29.8 1.0
O H:GLY116 3.6 30.3 1.0
C H:GLY117 3.8 37.0 1.0
CA H:PHE118 3.8 23.8 1.0
CB H:PHE118 3.9 27.2 1.0
CA H:GLY117 3.9 43.7 1.0
O D:HOH510 3.9 44.1 1.0
C D:GLY117 3.9 30.6 1.0
C H:PHE118 4.1 23.9 1.0
C H:GLY116 4.1 40.7 1.0
CB D:PHE118 4.1 37.5 1.0
CB H:TYR119 4.2 21.6 1.0
CA D:PHE118 4.3 41.4 1.0
CG D:PHE118 4.3 41.9 1.0
N H:GLY117 4.3 35.0 1.0
CD2 H:PHE118 4.3 29.5 1.0
CE2 D:PHE118 4.4 27.9 1.0
CA H:TYR119 4.4 22.3 1.0
O D:GLY116 4.4 34.0 1.0
N D:GLY117 4.4 26.7 1.0
N D:TYR119 4.5 31.8 1.0
CG H:PHE118 4.6 29.6 1.0
C D:GLY116 4.7 42.0 1.0
CD1 H:TYR114 4.7 31.8 1.0
O H:HOH591 4.7 61.1 1.0
O H:GLY117 4.8 25.6 1.0
C D:PHE118 5.0 38.7 1.0

Chlorine binding site 8 out of 9 in 4h1z

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Chlorine binding site 8 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl401

b:24.0
occ:0.50
 CL G:CL401 0.0 24.0 0.5
CL G:CL401 1.4 23.6 0.5
N E:PHE118 3.0 21.0 1.0
O G:HOH696 3.1 39.9 1.0
N G:PHE118 3.3 22.5 1.0
CA E:GLY117 3.5 23.6 1.0
CD2 E:PHE118 3.5 21.1 1.0
N G:TYR119 3.7 26.3 1.0
O E:HOH536 3.7 34.3 1.0
C E:GLY117 3.7 31.3 1.0
O G:GLY116 3.8 31.5 1.0
CB E:PHE118 3.8 22.2 1.0
CA G:GLY117 3.9 20.6 1.0
CA E:PHE118 3.9 25.9 1.0
C G:GLY117 4.0 28.4 1.0
CB G:PHE118 4.1 22.0 1.0
CA G:PHE118 4.1 24.3 1.0
CG E:PHE118 4.1 20.7 1.0
N E:TYR119 4.2 16.6 1.0
N E:GLY117 4.3 28.3 1.0
CD2 G:PHE118 4.3 26.6 1.0
C G:GLY116 4.4 18.6 1.0
CB G:TYR119 4.4 26.5 1.0
O E:GLY116 4.4 37.6 1.0
C G:PHE118 4.4 18.9 1.0
N G:GLY117 4.5 22.9 1.0
CE2 E:PHE118 4.6 27.2 1.0
C E:GLY116 4.6 27.7 1.0
C E:PHE118 4.6 20.2 1.0
CD1 G:TYR114 4.6 33.4 1.0
CA G:TYR119 4.7 25.3 1.0
CG G:PHE118 4.7 28.3 1.0
O E:GLY117 4.9 21.1 1.0

Chlorine binding site 9 out of 9 in 4h1z

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Chlorine binding site 9 out of 9 in the Crystal Structure of Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104)


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 Putative Isomerase From Sinorhizobium Meliloti, Open Loop Conformation (Target Efi-502104) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl401

b:23.6
occ:0.50
 CL G:CL401 0.0 23.6 0.5
CL G:CL401 1.4 24.0 0.5
O E:HOH536 2.9 34.3 1.0
N G:PHE118 3.1 22.5 1.0
N E:PHE118 3.3 21.0 1.0
CD2 G:PHE118 3.5 26.6 1.0
CA G:GLY117 3.5 20.6 1.0
N E:TYR119 3.5 16.6 1.0
O G:HOH696 3.8 39.9 1.0
C G:GLY117 3.8 28.4 1.0
O E:GLY116 3.8 37.6 1.0
CA E:GLY117 3.9 23.6 1.0
C E:GLY117 4.0 31.3 1.0
CB G:PHE118 4.0 22.0 1.0
CB E:PHE118 4.0 22.2 1.0
CA E:PHE118 4.0 25.9 1.0
CA G:PHE118 4.1 24.3 1.0
CG G:PHE118 4.2 28.3 1.0
C E:PHE118 4.3 20.2 1.0
CB E:TYR119 4.3 15.4 1.0
C E:GLY116 4.3 27.7 1.0
O G:GLY116 4.3 31.5 1.0
N E:GLY117 4.4 28.3 1.0
N G:GLY117 4.4 22.9 1.0
CD2 E:PHE118 4.5 21.1 1.0
N G:TYR119 4.5 26.3 1.0
CE2 G:PHE118 4.5 26.2 1.0
CA E:TYR119 4.5 19.1 1.0
C G:GLY116 4.7 18.6 1.0
CD1 E:TYR114 4.7 19.7 1.0
CG E:PHE118 4.7 20.7 1.0
C G:PHE118 4.9 18.9 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, J.A.Gerlt, S.C.Almo. Crystal Structure of Enolase Q92ZS5 (Target Efi-502104) From Sinorhizobium Meliloti To Be Published.
Page generated: Sun Jul 21 15:23:22 2024

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