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Chlorine in PDB 4e69: Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure

Protein crystallography data

The structure of Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure, PDB code: 4e69 was solved by M.W.Vetting, R.Toro, R.Bhosle, N.F.Al Obaidi, L.L.Morisco, S.R.Wasserman, S.Sojitra, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, B.Hillerich, J.Love, R.D.Seidel, H.J.Imker, J.A.Gerlt, S.C.Almo, Enzymefunction Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.02 / 1.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.249, 76.306, 76.245, 90.00, 105.80, 90.00
R / Rfree (%) 16.8 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure (pdb code 4e69). 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure, PDB code: 4e69:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4e69

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Chlorine binding site 1 out of 6 in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:20.5
occ:1.00
 O A:HOH656 3.0 35.0 1.0
N A:LEU272 3.2 17.5 1.0
O A:HOH566 3.3 26.8 1.0
NE2 A:GLN233 3.4 22.6 1.0
CB A:LEU272 3.8 16.5 1.0
CA A:PRO271 3.9 18.8 1.0
C A:PRO271 4.1 20.1 1.0
CA A:LEU272 4.1 17.3 1.0
CD A:GLN233 4.3 17.6 1.0
OE1 A:GLN233 4.3 19.2 1.0
CB A:PRO271 4.5 23.8 1.0
NH2 A:ARG236 4.7 42.1 1.0
OE1 A:GLU273 4.8 30.6 1.0

Chlorine binding site 2 out of 6 in 4e69

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Chlorine binding site 2 out of 6 in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:31.3
occ:1.00
 O3 A:GOL407 3.1 49.3 1.0
N A:ARG167 3.3 19.2 1.0
C3 A:GOL407 3.5 45.6 1.0
NE A:ARG167 3.5 50.6 1.0
C A:ARG165 3.5 15.4 0.5
CB A:ARG167 3.5 26.1 1.0
N A:PRO166 3.5 19.5 1.0
CG A:ARG167 3.6 32.3 1.0
C A:ARG165 3.6 15.9 0.5
CA A:ARG165 3.6 19.5 0.5
CD A:PRO166 3.7 21.9 1.0
CA A:ARG165 3.7 19.4 0.5
CB A:ARG165 3.7 21.2 0.5
CB A:ARG165 3.9 21.1 0.5
CA A:ARG167 4.0 19.0 1.0
O A:ARG165 4.1 17.6 0.5
CD A:ARG165 4.1 27.9 0.5
CD A:ARG167 4.1 40.6 1.0
O A:ARG165 4.1 18.0 0.5
C A:PRO166 4.3 18.4 1.0
CA A:PRO166 4.4 17.4 1.0
CD A:ARG165 4.5 28.3 0.5
CZ A:ARG167 4.5 52.4 1.0
NH2 A:ARG167 4.6 50.7 1.0
CG A:ARG165 4.6 22.9 0.5
CB A:PRO166 4.6 19.8 1.0
O2 A:GOL407 4.7 47.6 1.0
C2 A:GOL407 4.7 43.4 1.0
CG A:ARG165 4.7 22.5 0.5
CG A:PRO166 4.7 26.6 1.0
N A:LEU168 4.9 18.2 1.0
C A:ARG167 4.9 19.4 1.0

Chlorine binding site 3 out of 6 in 4e69

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Chlorine binding site 3 out of 6 in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:25.9
occ:1.00
 O A:HOH725 3.2 55.8 1.0
CA A:ASN-6 3.7 20.7 1.0
CB A:ASN-6 3.8 23.8 1.0
O A:HOH765 4.0 42.3 1.0
O A:GLU-7 4.2 26.6 1.0
N A:LEU-5 4.4 23.4 1.0
C A:ASN-6 4.5 21.6 1.0
N A:ASN-6 4.8 20.6 1.0
O A:HOH802 4.8 46.4 1.0
C A:GLU-7 4.9 26.0 1.0

Chlorine binding site 4 out of 6 in 4e69

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Chlorine binding site 4 out of 6 in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:23.4
occ:1.00
 O A:HOH547 3.0 23.9 1.0
N A:ALA170 3.2 16.1 1.0
NH2 A:ARG141 3.4 16.5 1.0
CG A:GLU174 3.5 18.6 1.0
NH1 A:ARG141 3.5 16.6 1.0
CE3 A:TRP169 3.8 15.9 1.0
CB A:ALA170 3.8 21.4 1.0
CZ A:ARG141 3.9 16.2 1.0
CA A:ALA170 4.0 16.2 1.0
CA A:TRP169 4.1 17.3 1.0
O A:HOH749 4.1 34.5 1.0
C A:TRP169 4.2 19.1 1.0
CB A:GLU174 4.2 18.9 1.0
N A:GLY171 4.3 16.8 1.0
CB A:TRP169 4.4 14.8 1.0
CZ3 A:TRP169 4.5 14.8 1.0
CD A:GLU174 4.6 28.8 1.0
C A:ALA170 4.6 16.0 1.0
CD2 A:TRP169 4.6 14.6 1.0
OE2 A:GLU174 4.8 25.6 1.0
CG A:TRP169 4.9 14.7 1.0

Chlorine binding site 5 out of 6 in 4e69

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Chlorine binding site 5 out of 6 in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:27.9
occ:1.00
 O B:HOH608 2.9 28.6 1.0
O B:HOH548 3.3 27.4 1.0
O B:HOH502 3.3 15.5 1.0
N B:ASP29 3.3 16.2 1.0
NH1 B:ARG165 3.6 45.1 0.7
NH1 B:ARG165 3.7 43.1 0.3
NH2 B:ARG165 3.8 34.7 0.7
CB B:ASP29 3.9 14.9 1.0
CA B:GLY28 4.0 12.4 1.0
CA B:ASP29 4.0 12.1 1.0
C B:GLY28 4.0 15.5 1.0
CZ B:ARG165 4.1 41.5 0.7
CD1 B:ILE131 4.4 19.4 1.0
O B:HOH507 4.5 18.9 1.0
N B:GLY28 4.6 14.0 1.0
CG B:ASP29 4.7 14.1 1.0
CZ B:ARG165 4.7 41.4 0.3
NE B:ARG165 4.8 37.9 0.3
OD1 B:ASP29 4.8 18.3 1.0
ND2 B:ASN32 5.0 15.2 1.0

Chlorine binding site 6 out of 6 in 4e69

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Chlorine binding site 6 out of 6 in the Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, 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 Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl402

b:37.1
occ:1.00
 N B:ARG167 3.1 27.4 1.0
NE B:ARG167 3.1 59.5 1.0
N B:PRO166 3.4 26.1 1.0
C B:ARG165 3.4 24.1 0.3
C B:ARG165 3.4 23.8 0.7
CB B:ARG167 3.5 38.5 1.0
CG B:ARG167 3.5 43.5 1.0
CD B:PRO166 3.6 26.0 1.0
CA B:ARG165 3.6 25.5 0.7
CA B:ARG165 3.6 24.9 0.3
CB B:ARG165 3.8 24.6 0.7
CB B:ARG165 3.8 25.4 0.3
CD B:ARG167 3.9 52.5 1.0
CA B:ARG167 3.9 32.8 1.0
O B:ARG165 3.9 23.1 0.3
O B:ARG165 4.0 22.4 0.7
CZ B:ARG167 4.1 62.3 1.0
C B:PRO166 4.1 26.5 1.0
NH2 B:ARG167 4.1 62.7 1.0
CA B:PRO166 4.2 24.9 1.0
O B:HOH753 4.4 56.7 1.0
CD B:ARG165 4.5 32.9 0.7
CB B:PRO166 4.5 29.8 1.0
CD B:ARG165 4.5 33.0 0.3
CG B:PRO166 4.6 32.8 1.0
N B:LEU168 4.7 24.9 1.0
CG B:ARG165 4.7 27.1 0.7
C B:ARG167 4.8 27.5 1.0
CG B:ARG165 4.8 27.6 0.3

Reference:

M.W.Vetting, R.Toro, R.Bhosle, N.F.Al Obaidi, L.L.Morisco, S.R.Wasserman, S.Sojitra, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, B.Hillerich, J.Love, R.D.Seidel, H.J.Imker, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of A Sugar Kinase (Target Efi-502132) From Oceanicola Granulosus, Unliganded Structure To Be Published.
Page generated: Fri Jul 11 14:39:19 2025

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