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Chlorine in PDB 4gkb: Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure

Enzymatic activity of Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure

All present enzymatic activity of Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure:
1.1.1.100;

Protein crystallography data

The structure of Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure, PDB code: 4gkb was solved by M.W.Vetting, M.E.Hobbs, L.L.Morisco, S.R.Wasserman, S.Sojitra, H.J.Imker, F.M.Raushel, 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) 22.87 / 1.50
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 99.960, 99.960, 205.801, 90.00, 90.00, 120.00
R / Rfree (%) 15.1 / 17.2

Other elements in 4gkb:

The structure of Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure (pdb code 4gkb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure, PDB code: 4gkb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4gkb

Go back to Chlorine Binding Sites List in 4gkb
Chlorine binding site 1 out of 6 in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure


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 A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:38.4
occ:1.00
 O A:HOH441 3.3 23.5 1.0
N A:ARG39 3.5 23.4 1.0
O A:HOH613 3.8 40.1 1.0
CA A:ALA38 3.8 19.4 1.0
CA A:GLY14 4.0 13.9 1.0
CB A:ALA38 4.1 24.0 1.0
CB A:ALA91 4.1 14.3 1.0
CB A:ARG39 4.2 25.7 1.0
C A:ALA38 4.2 20.1 1.0
CD1 A:LEU64 4.2 18.2 1.0
N A:GLY14 4.3 13.0 1.0
CA A:ARG39 4.4 26.4 1.0
NH2 A:ARG39 4.7 51.8 1.0
O A:PHE37 4.7 17.5 1.0
CZ A:ARG39 4.9 50.8 1.0
O A:HOH461 5.0 24.2 1.0

Chlorine binding site 2 out of 6 in 4gkb

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Chlorine binding site 2 out of 6 in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure


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 A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl303

b:23.2
occ:1.00
 O D:HOH604 2.5 38.2 1.0
O A:HOH421 3.0 13.7 1.0
O A:HOH590 3.1 34.0 1.0
N A:LEU99 3.2 12.4 1.0
N A:ASN149 3.5 18.2 1.0
CA A:ASN149 3.5 16.4 1.0
OD1 A:ASN149 3.7 47.5 1.0
CA A:GLY98 3.7 14.1 1.0
CB A:LEU99 3.8 16.6 1.0
CB D:ALA170 3.8 12.5 1.0
O D:HOH624 3.9 40.2 1.0
C A:GLY98 4.0 12.9 1.0
CA A:LEU99 4.1 13.0 1.0
CG A:LEU99 4.1 16.9 1.0
CD1 A:LEU99 4.1 15.5 1.0
CB A:ASN149 4.2 22.9 1.0
CG A:ASN149 4.3 35.4 1.0
C A:ASN149 4.6 13.7 1.0
O D:HOH637 4.6 37.7 1.0
OE2 D:GLU166 4.7 11.3 1.0
C A:GLY148 4.7 15.9 1.0
O D:HOH635 4.7 44.6 1.0
N A:THR150 4.9 11.1 1.0

Chlorine binding site 3 out of 6 in 4gkb

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Chlorine binding site 3 out of 6 in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure


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 A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl302

b:37.5
occ:1.00
 O C:HOH454 3.1 16.3 1.0
N C:ARG39 3.4 14.7 1.0
CA C:ALA38 3.8 12.3 1.0
O C:HOH651 4.0 27.6 1.0
NH1 C:ARG39 4.0 47.6 1.0
CB C:ARG39 4.1 18.5 1.0
C C:ALA38 4.1 12.6 1.0
CB C:ALA38 4.2 18.6 1.0
CD1 C:LEU64 4.2 13.9 1.0
CB C:ALA91 4.3 8.9 1.0
CA C:GLY14 4.4 10.3 1.0
CA C:ARG39 4.4 16.9 1.0
N C:GLY14 4.6 8.7 1.0
CZ C:ARG39 4.7 43.5 1.0
O C:PHE37 4.8 12.5 1.0
NH2 C:ARG39 5.0 46.9 1.0
O C:VAL62 5.0 11.9 1.0
CG C:LEU64 5.0 9.8 1.0

Chlorine binding site 4 out of 6 in 4gkb

Go back to Chlorine Binding Sites List in 4gkb
Chlorine binding site 4 out of 6 in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure


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 A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:38.1
occ:1.00
 N C:ASP67 2.9 9.7 1.0
O C:GLN65 3.3 12.5 1.0
CB C:ASP67 3.5 10.4 1.0
CA C:ASP66 3.7 9.9 1.0
C C:ASP66 3.8 11.7 1.0
CA C:ASP67 3.8 9.5 1.0
CD B:ARG103 3.9 14.8 1.0
NE B:ARG103 3.9 16.1 1.0
CZ B:ARG103 4.0 16.7 1.0
NH2 B:ARG103 4.1 12.9 1.0
C C:GLN65 4.2 7.6 1.0
O C:HOH446 4.3 15.9 1.0
O C:HOH516 4.3 31.2 1.0
OD1 C:ASP66 4.4 14.9 1.0
N C:ASP66 4.5 8.5 1.0
O C:HOH542 4.5 37.9 1.0
O C:HOH564 4.5 32.6 1.0
O C:HOH423 4.5 11.6 1.0
NH1 B:ARG103 4.7 20.1 1.0
CB C:ASP66 4.9 11.1 1.0
N C:ALA68 4.9 10.0 1.0
CG C:ASP67 4.9 9.8 1.0
CG C:ASP66 4.9 17.0 1.0
C C:ASP67 4.9 9.9 1.0
O C:ASP66 5.0 10.9 1.0

Chlorine binding site 5 out of 6 in 4gkb

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Chlorine binding site 5 out of 6 in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure


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 A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl301

b:21.1
occ:1.00
 O A:HOH586 2.4 42.5 1.0
O D:HOH540 3.0 35.3 1.0
O D:HOH420 3.0 13.0 1.0
N D:LEU99 3.2 11.8 1.0
N D:ASN149 3.4 20.8 1.0
CA D:ASN149 3.5 14.8 1.0
O A:HOH605 3.5 36.9 1.0
CB A:ALA170 3.7 10.1 1.0
CA D:GLY98 3.8 11.6 1.0
CB D:LEU99 3.9 12.7 1.0
C D:GLY98 4.0 12.1 1.0
CG D:LEU99 4.1 13.9 1.0
CD1 D:LEU99 4.2 14.4 1.0
CA D:LEU99 4.2 12.7 1.0
OD1 D:ASN149 4.3 32.0 1.0
CB D:ASN149 4.4 16.3 1.0
C D:ASN149 4.6 13.1 1.0
C D:GLY148 4.6 13.0 1.0
OE2 A:GLU166 4.7 10.5 1.0
CG D:ASN149 4.8 28.5 1.0
N D:THR150 4.9 9.5 1.0
O A:HOH551 4.9 48.5 1.0
CA A:ALA170 5.0 8.2 1.0

Chlorine binding site 6 out of 6 in 4gkb

Go back to Chlorine Binding Sites List in 4gkb
Chlorine binding site 6 out of 6 in the Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure


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 A Short Chain Dehydrogenase Homolog (Target Efi- 505321) From Burkholderia Multivorans, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl302

b:34.0
occ:1.00
 O D:HOH452 3.1 19.0 1.0
N D:ARG39 3.4 13.9 1.0
CA D:ALA38 3.8 14.6 1.0
NH1 D:ARG39 3.8 45.2 1.0
O D:HOH643 3.8 34.4 1.0
CB D:ARG39 4.0 20.6 1.0
CB D:ALA38 4.0 16.0 1.0
C D:ALA38 4.1 14.7 1.0
CD1 D:LEU64 4.2 14.8 1.0
CB D:ALA91 4.2 10.9 1.0
CA D:GLY14 4.3 11.8 1.0
CA D:ARG39 4.4 16.0 1.0
N D:GLY14 4.5 11.6 1.0
CZ D:ARG39 4.5 42.7 1.0
O D:PHE37 4.8 12.8 1.0
NH2 D:ARG39 4.9 44.1 1.0
O D:HOH645 4.9 44.0 1.0
O D:VAL62 4.9 14.0 1.0
CG D:LEU64 5.0 13.7 1.0
N D:ALA38 5.0 13.7 1.0

Reference:

M.W.Vetting, M.E.Hobbs, L.L.Morisco, S.R.Wasserman, S.Sojitra, H.J.Imker, F.M.Raushel, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of A Short Chain Dehydrogenase Homolog (Target Efi-505321) From Burkholderia Multivorans, Unliganded Structure To Be Published.
Page generated: Sat Dec 12 10:39:56 2020

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