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

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

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 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 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 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 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 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 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

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.