Chlorine in PDB 4gis: Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)

The structure of Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122), PDB code: 4gis 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)	29.01 / 1.80
Space group	I 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	181.195, 181.195, 115.835, 90.00, 90.00, 90.00
R / Rfree (%)	15.1 / 18.3

The structure of Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) (pdb code 4gis). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122), PDB code: 4gis:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.1 occ:0.56 CL A:CL401 0.0 24.1 0.6 CL A:CL401 2.1 21.6 0.4 O A:HOH700 2.8 27.1 1.0 N A:HIS384 3.1 20.3 1.0 NH2 A:ARG382 3.2 26.5 1.0 NE A:ARG382 3.3 23.3 1.0 CA A:HIS384 3.4 17.9 1.0 CD A:PRO383 3.6 19.3 1.0 CZ A:ARG382 3.7 26.9 1.0 N A:PRO383 3.9 18.1 1.0 CB A:ARG382 3.9 18.1 1.0 CG A:PRO383 4.0 18.8 1.0 N A:GLU385 4.2 16.9 1.0 C A:PRO383 4.2 24.9 1.0 O A:HOH608 4.3 24.6 1.0 C A:ARG382 4.3 17.9 1.0 C A:HIS384 4.4 17.0 1.0 CA A:ARG382 4.4 17.4 1.0 CD A:ARG382 4.5 24.1 1.0 CG A:ARG382 4.5 26.9 1.0 CG A:HIS384 4.5 14.8 1.0 CB A:HIS384 4.6 15.4 1.0 CA A:PRO383 4.6 18.6 1.0 ND1 A:HIS384 4.6 20.2 1.0 CB A:PRO383 4.9 22.1 1.0 NH1 A:ARG382 5.0 24.6 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:21.6 occ:0.44 CL A:CL401 0.0 21.6 0.4 CL A:CL401 2.1 24.1 0.6 O A:HOH608 3.0 24.6 1.0 N A:GLU385 3.0 16.9 1.0 N A:HIS384 3.6 20.3 1.0 CA A:HIS384 3.7 17.9 1.0 CB A:GLU385 3.7 21.3 1.0 C A:HIS384 3.8 17.0 1.0 CG A:PRO383 3.8 18.8 1.0 CG A:GLU385 3.9 28.8 1.0 CA A:GLU385 4.0 18.9 1.0 O A:HOH700 4.0 27.1 1.0 CD A:PRO383 4.2 19.3 1.0 OE1 A:GLU385 4.3 50.0 1.0 CD A:GLU385 4.3 44.2 1.0 C A:PRO383 4.5 24.9 1.0 NH2 A:ARG382 4.7 26.5 1.0 N A:PRO383 4.8 18.1 1.0 CB A:PRO383 4.8 22.1 1.0 N A:TRP386 4.9 13.0 1.0 CA A:PRO383 5.0 18.6 1.0 C A:GLU385 5.0 14.1 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:52.9 occ:1.00 O A:THR166 3.2 18.6 1.0 N A:THR166 3.2 19.4 1.0 OG1 A:THR166 3.7 22.0 1.0 O A:ILE164 3.7 24.7 1.0 O A:HOH706 3.7 36.8 1.0 CA A:GLN165 3.8 17.4 1.0 O A:HOH806 3.9 40.2 1.0 C A:GLN165 3.9 22.6 1.0 O A:HOH794 3.9 31.4 1.0 C A:THR166 3.9 16.7 1.0 O A:HOH630 4.0 22.2 1.0 CA A:THR166 4.1 16.5 1.0 CG A:GLN165 4.4 18.6 1.0 CB A:THR166 4.5 18.0 1.0 C A:ILE164 4.6 25.3 1.0 O A:ALA167 4.6 16.6 1.0 CB A:GLN165 4.7 19.1 1.0 N A:GLN165 4.7 18.6 1.0 O A:GLN165 4.9 18.1 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:9.6 occ:0.49 CL A:CL407 0.0 9.6 0.5 CL A:CL407 2.5 13.1 0.5 N A:ILE86 3.2 9.9 1.0 N A:VAL85 3.3 10.8 1.0 CD B:PRO84 3.5 12.6 1.0 O A:ASN82 3.5 26.2 1.0 C A:GLY83 3.6 13.2 1.0 CB A:VAL85 3.6 9.8 1.0 CG1 A:ILE86 3.7 13.3 1.0 CA A:GLY83 3.8 15.0 1.0 CA A:VAL85 3.8 10.3 1.0 CG2 B:VAL85 3.8 10.4 1.0 CG B:PRO84 3.8 8.8 1.0 N A:PRO84 3.8 11.6 1.0 O A:GLY83 3.8 12.3 1.0 N B:VAL85 3.9 11.8 1.0 CB A:ILE86 3.9 13.3 1.0 C A:VAL85 4.0 10.8 1.0 N B:PRO84 4.0 11.4 1.0 CA A:ILE86 4.1 11.8 1.0 CB B:VAL85 4.1 10.9 1.0 CD A:PRO84 4.2 12.3 1.0 C A:PRO84 4.3 12.4 1.0 CD1 A:ILE86 4.3 13.5 1.0 CG2 A:VAL85 4.3 11.9 1.0 C B:GLY83 4.4 14.4 1.0 C A:ASN82 4.5 20.9 1.0 CA B:GLY83 4.5 10.8 1.0 CA B:VAL85 4.6 9.1 1.0 CA A:PRO84 4.6 10.2 1.0 N A:GLY83 4.6 22.3 1.0 CA B:PRO84 4.8 9.3 1.0 CG1 A:VAL85 4.8 12.0 1.0 C B:PRO84 4.8 12.6 1.0 CG A:PRO84 4.9 13.2 1.0 CB B:PRO84 4.9 11.9 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl407 b:13.1 occ:0.51 CL A:CL407 0.0 13.1 0.5 CL A:CL407 2.5 9.6 0.5 N B:ILE86 3.2 11.3 1.0 N B:VAL85 3.3 11.8 1.0 CD A:PRO84 3.4 12.3 1.0 O B:ASN82 3.5 26.8 1.0 C B:GLY83 3.6 14.4 1.0 CB B:VAL85 3.7 10.9 1.0 CG A:PRO84 3.7 13.2 1.0 CA B:VAL85 3.8 9.1 1.0 O B:GLY83 3.8 11.4 1.0 CG1 B:ILE86 3.8 12.4 1.0 CG2 A:VAL85 3.8 11.9 1.0 N A:VAL85 3.8 10.8 1.0 N B:PRO84 3.8 11.4 1.0 CA B:GLY83 3.8 10.8 1.0 CB B:ILE86 4.0 15.7 1.0 N A:PRO84 4.0 11.6 1.0 C B:VAL85 4.0 12.5 1.0 CB A:VAL85 4.1 9.8 1.0 CD B:PRO84 4.2 12.6 1.0 CA B:ILE86 4.2 13.0 1.0 CD1 B:ILE86 4.2 13.3 1.0 CG2 B:VAL85 4.3 10.4 1.0 C B:PRO84 4.3 12.6 1.0 C A:GLY83 4.4 13.2 1.0 CA A:GLY83 4.5 15.0 1.0 C B:ASN82 4.5 19.5 1.0 CA A:VAL85 4.6 10.3 1.0 CA B:PRO84 4.6 9.3 1.0 N B:GLY83 4.7 22.3 1.0 C A:PRO84 4.8 12.4 1.0 CA A:PRO84 4.8 10.2 1.0 CG1 B:VAL85 4.9 14.6 1.0 CB A:PRO84 4.9 11.8 1.0 CG B:PRO84 4.9 8.8 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:18.4 occ:0.53 CL B:CL401 0.0 18.4 0.5 CL B:CL401 2.8 25.1 0.5 N B:HIS384 3.0 17.0 1.0 O2 B:MAE404 3.1 43.1 1.0 CD B:PRO383 3.4 15.2 1.0 CA B:HIS384 3.4 13.5 1.0 CB B:ARG382 3.6 17.8 1.0 N B:PRO383 3.6 16.6 1.0 CG B:PRO383 3.9 16.8 1.0 C B:ARG382 4.0 15.8 1.0 CD B:ARG382 4.0 29.7 1.0 C B:PRO383 4.1 18.9 1.0 CA B:ARG382 4.1 15.4 1.0 C1 B:MAE404 4.3 46.1 1.0 CG B:ARG382 4.3 16.0 1.0 ND1 B:HIS384 4.3 20.3 1.0 CG B:HIS384 4.3 15.4 1.0 CA B:PRO383 4.3 16.7 1.0 N B:GLU385 4.4 12.9 1.0 CB B:HIS384 4.5 11.9 1.0 C B:HIS384 4.5 14.4 1.0 O B:HOH603 4.5 20.1 1.0 O1 B:MAE404 4.7 43.2 1.0 CE1 B:HIS384 4.8 22.2 1.0 CB B:PRO383 4.8 16.6 1.0 O B:ARG382 4.8 18.0 1.0 CD2 B:HIS384 4.8 17.9 1.0 O3 B:MAE404 5.0 39.1 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122)


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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:25.1 occ:0.47 CL B:CL401 0.0 25.1 0.5 O B:HOH603 2.7 20.1 1.0 CL B:CL401 2.8 18.4 0.5 N B:GLU385 2.9 12.9 1.0 OE1 B:GLU385 3.3 35.2 1.0 CG B:GLU385 3.4 24.8 1.0 CB B:GLU385 3.5 15.1 1.0 N B:HIS384 3.7 17.0 1.0 CA B:HIS384 3.7 13.5 1.0 C B:HIS384 3.8 14.4 1.0 CA B:GLU385 3.8 13.3 1.0 CD B:GLU385 3.9 29.7 1.0 CG B:PRO383 3.9 16.8 1.0 CD B:PRO383 4.4 15.2 1.0 C B:PRO383 4.6 18.9 1.0 N B:TRP386 4.6 11.8 1.0 C B:GLU385 4.7 10.2 1.0 CB B:PRO383 4.8 16.6 1.0 O B:HIS384 4.9 13.6 1.0 N B:PRO383 5.0 16.6 1.0 O B:HOH825 5.0 33.1 1.0

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 An Enolase Family Member From Vibrio Harveyi (Efi-Target 501692) with Homology to Mannonate Dehydratase, with Mg, Glycerol and Dicarboxylates Bound (Mixed Loops, Space Group I4122) To Be Published.