Chlorine in PDB 1mwq: Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine

The structure of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine, PDB code: 1mwq was solved by M.A.Willis, W.Krajewski, V.R.Chalamasetty, P.Reddy, A.Howard, O.Herzberg, Structure 2 Function Project (S2F), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 0.99
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.476, 63.317, 75.465, 90.00, 90.00, 90.00
R / Rfree (%)	10.8 / 13.2

The structure of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine also contains other interesting chemical elements:

Arsenic	(As)	1 atom
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine (pdb code 1mwq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine, PDB code: 1mwq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:11.2 occ:1.00 ZN A:ZN301 2.2 9.2 1.0 CG2 A:VAL61 3.3 9.8 1.0 NE2 A:HIS24 3.4 7.6 1.0 O A:HOH1392 3.5 32.0 1.0 CB A:SER59 3.6 9.0 0.1 CL A:CL307 3.6 11.4 1.0 CB A:SER59 3.6 9.1 0.9 CE1 A:HIS24 3.7 7.6 1.0 N A:GLY41 3.7 6.1 1.0 CL A:CL306 3.8 13.7 1.0 CD1 A:LEU28 3.9 9.0 0.5 OG A:SER59 3.9 9.5 0.1 CB A:ALA40 3.9 7.0 1.0 OG A:SER59 4.0 11.9 0.9 O A:GLY41 4.0 6.4 1.0 O A:THR60 4.0 6.7 1.0 CA A:GLY41 4.2 6.3 1.0 C A:GLY41 4.2 5.8 1.0 OH A:TYR86 4.3 12.0 1.0 C A:ALA40 4.5 5.9 1.0 CA A:ALA40 4.5 6.1 1.0 C A:THR60 4.5 5.9 1.0 N A:THR60 4.6 6.1 1.0 CD2 A:LEU28 4.6 9.7 0.5 CD2 A:LEU28 4.7 7.9 0.5 CD2 A:HIS24 4.8 7.5 1.0 CB A:VAL61 4.8 8.0 1.0 O A:HOH1608 4.8 48.5 1.0 CG A:LEU28 4.8 8.7 0.5 CA A:SER59 4.8 7.2 1.0 CG A:LEU28 4.9 8.5 0.5 CD1 A:LEU28 4.9 7.9 0.5 N A:VAL61 5.0 6.4 1.0 ND1 A:HIS24 5.0 7.1 1.0

Chlorine binding site 2 out of 6 in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:13.7 occ:1.00 ZN A:ZN301 2.2 9.2 1.0 NH2 A:ARG21 3.3 12.2 0.3 CD1 A:LEU28 3.4 9.0 0.5 NE2 A:HIS24 3.5 7.6 1.0 CL A:CL307 3.6 11.4 1.0 CD2 A:LEU25 3.8 11.0 1.0 CA A:GLY41 3.8 6.3 1.0 CL A:CL305 3.8 11.2 1.0 CB B:VAL97 3.9 9.1 1.0 CD2 A:HIS24 4.0 7.5 1.0 CE1 B:PHE98 4.0 10.3 1.0 CG1 B:VAL97 4.0 10.4 1.0 N A:GLY41 4.1 6.1 1.0 CD1 B:PHE98 4.2 9.2 1.0 CZ A:ARG21 4.2 10.9 0.3 CG2 B:VAL97 4.2 10.3 1.0 NH1 A:ARG21 4.3 8.8 0.3 C A:ALA40 4.4 5.9 1.0 O A:ALA40 4.5 6.5 1.0 CB A:ALA40 4.5 7.0 1.0 CD A:PRO42 4.6 7.5 1.0 C A:GLY41 4.6 5.8 1.0 CG A:LEU28 4.6 8.7 0.5 CE1 A:HIS24 4.8 7.6 1.0 CD2 A:LEU28 4.8 9.7 0.5 N A:PRO42 4.9 6.4 1.0 CG A:LEU28 4.9 8.5 0.5

Chlorine binding site 3 out of 6 in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:11.4 occ:1.00 ZN A:ZN301 2.3 9.2 1.0 OG A:SER59 3.1 11.9 0.9 NH1 A:ARG17 3.2 13.0 1.0 NH1 A:ARG21 3.3 8.8 0.3 NE2 A:HIS24 3.3 7.6 1.0 N A:PRO42 3.5 6.4 1.0 CB A:PRO42 3.6 8.2 1.0 CL A:CL306 3.6 13.7 1.0 CL A:CL305 3.6 11.2 1.0 CD A:PRO42 3.7 7.5 1.0 CA A:PRO42 3.7 6.7 1.0 C A:GLY41 3.7 5.8 1.0 CB A:SER59 3.8 9.0 0.1 NH2 A:ARG21 3.8 12.2 0.3 CB A:SER59 3.9 9.1 0.9 CZ A:ARG21 4.0 10.9 0.3 CD2 A:HIS24 4.1 7.5 1.0 CE1 A:HIS24 4.1 7.6 1.0 CG A:PRO42 4.1 9.1 1.0 O A:GLY41 4.2 6.4 1.0 CZ A:ARG17 4.2 11.5 1.0 CA A:GLY41 4.3 6.3 1.0 CE2 A:TYR80 4.3 8.0 1.0 NH2 A:ARG17 4.3 12.6 1.0 O A:HOH1406 4.4 26.4 1.0 OG A:SER59 4.8 9.5 0.1 OH A:TYR86 4.8 12.0 1.0 CA A:SER59 4.8 7.2 1.0 OH A:TYR80 5.0 9.0 1.0 N A:GLY41 5.0 6.1 1.0

Chlorine binding site 4 out of 6 in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl308 b:8.6 occ:1.00 ZN B:ZN302 2.2 8.1 1.0 O B:HOH1334 3.2 12.9 1.0 CG2 B:VAL61 3.5 8.7 1.0 NE2 B:HIS24 3.5 7.5 1.0 N B:GLY41 3.6 6.3 1.0 CL B:CL310 3.7 9.6 1.0 CB B:SER59 3.7 8.4 0.9 CB B:SER59 3.7 5.1 0.1 CE1 B:HIS24 3.7 7.2 1.0 CL B:CL309 3.8 10.4 1.0 O B:GLY41 3.9 6.6 1.0 CD1 B:LEU28 3.9 9.6 1.0 CB B:ALA40 4.0 7.3 1.0 CA B:GLY41 4.0 6.5 1.0 OG B:SER59 4.0 5.9 0.1 OG B:SER59 4.0 9.1 0.9 C B:GLY41 4.0 6.4 1.0 O B:THR60 4.2 7.0 1.0 OH B:TYR86 4.2 10.4 1.0 C B:ALA40 4.4 6.0 1.0 CA B:ALA40 4.5 6.0 1.0 C B:THR60 4.7 6.3 1.0 N B:THR60 4.7 6.3 1.0 N B:PRO42 4.8 6.8 1.0 CD2 B:HIS24 4.8 7.4 1.0 O B:HOH1373 4.8 18.4 1.0 CA B:SER59 4.9 6.8 1.0 CB B:VAL61 4.9 7.1 1.0

Chlorine binding site 5 out of 6 in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl309 b:10.4 occ:1.00 ZN B:ZN302 2.2 8.1 1.0 O B:HOH1450 3.4 32.0 1.0 NE2 B:HIS24 3.5 7.5 1.0 CL B:CL310 3.7 9.6 1.0 CD1 B:LEU28 3.8 9.6 1.0 CD2 B:LEU25 3.8 10.9 1.0 CG1 A:VAL97 3.8 9.7 1.0 CL B:CL308 3.8 8.6 1.0 CB A:VAL97 3.8 8.8 1.0 CA B:GLY41 3.9 6.5 1.0 CD2 B:HIS24 3.9 7.4 1.0 CE2 A:PHE98 4.1 10.3 1.0 CG2 A:VAL97 4.1 10.1 1.0 N B:GLY41 4.3 6.3 1.0 CD2 A:PHE98 4.3 9.2 1.0 CD B:PRO42 4.4 7.6 1.0 C B:GLY41 4.6 6.4 1.0 C B:ALA40 4.6 6.0 1.0 O B:ALA40 4.7 6.7 1.0 CE1 B:HIS24 4.8 7.2 1.0 N B:PRO42 4.8 6.8 1.0 CB B:ALA40 4.8 7.3 1.0

Chlorine binding site 6 out of 6 in the Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of HI0828, A Hypothetical Protein From Haemophilus Influenzae with A Putative Active-Site Phosphohistidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl310 b:9.6 occ:1.00 ZN B:ZN302 2.3 8.1 1.0 OG B:SER59 3.1 9.1 0.9 NH1 B:ARG17 3.2 10.4 1.0 NE2 B:HIS24 3.4 7.5 1.0 O B:HOH1450 3.6 32.0 1.0 CB B:PRO42 3.6 8.7 1.0 N B:PRO42 3.6 6.8 1.0 CL B:CL309 3.7 10.4 1.0 CL B:CL308 3.7 8.6 1.0 CD B:PRO42 3.7 7.6 1.0 CA B:PRO42 3.8 7.0 1.0 CB B:SER59 3.9 5.1 0.1 CE2 B:TYR80 4.0 8.1 1.0 C B:GLY41 4.0 6.4 1.0 CB B:SER59 4.0 8.4 0.9 CG B:PRO42 4.1 9.4 1.0 CE1 B:HIS24 4.1 7.2 1.0 CD2 B:HIS24 4.1 7.4 1.0 CZ B:ARG17 4.2 9.4 1.0 NH2 B:ARG17 4.3 10.5 1.0 OH B:TYR86 4.3 10.4 1.0 O B:HOH1383 4.3 20.2 1.0 O B:GLY41 4.5 6.6 1.0 CA B:GLY41 4.5 6.5 1.0 CD2 B:TYR80 4.6 7.7 1.0 OG B:SER59 4.9 5.9 0.1

M.A.Willis, F.Song, Z.Zhuang, W.Krajewski, V.R.Chalamasetty, P.Reddy, A.Howard, D.Dunaway-Mariano, O.Herzberg. Structure of Ycii From Haemophilus Influenzae (HI0828) Reveals A Ferredoxin-Like Alpha/Beta-Fold with A Histidine/Aspartate Centered Catalytic Site Proteins V. 59 648 2005.
ISSN: ISSN 0887-3585
PubMed: 15779043
DOI: 10.1002/PROT.20411