Chlorine in PDB 2x76: The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode

The structure of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode, PDB code: 2x76 was solved by S.Wakadkar, S.Hermawan, D.Jendrossek, A.C.Papageorgiou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	49.630, 140.580, 56.750, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / 17.8

The structure of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode also contains other interesting chemical elements:

Iodine	(I)	8 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode (pdb code 2x76). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode, PDB code: 2x76:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1349 b:23.3 occ:1.00 N A:GLY205 3.3 22.4 1.0 O A:HOH2329 3.3 31.0 1.0 CB A:TYR204 3.8 19.5 1.0 CA A:GLY205 4.0 25.6 1.0 C A:TYR204 4.4 21.8 1.0 C A:GLY205 4.6 20.6 1.0 CG1 A:VAL206 4.6 15.9 1.0 CA A:TYR204 4.7 19.3 1.0 O A:TYR203 4.8 15.8 1.0 N A:VAL206 4.8 15.0 1.0

Chlorine binding site 2 out of 6 in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1351 b:20.8 occ:1.00 O A:HOH2210 2.8 31.1 1.0 O A:HOH2204 3.1 28.5 1.0 O A:HOH2422 3.1 33.4 1.0 N A:MET291 3.5 13.9 1.0 N A:ALA101 3.8 9.6 1.0 CB A:ALA101 3.9 13.7 1.0 CA A:GLY290 3.9 18.3 1.0 O A:GLY99 4.1 19.1 1.0 OE1 A:GLN102 4.1 18.4 1.0 CB A:MET291 4.1 17.6 0.5 CB A:MET291 4.2 18.4 0.5 C A:GLY290 4.3 14.4 1.0 CE1 A:TYR293 4.3 35.7 1.0 CA A:MET291 4.5 16.6 0.5 CA A:MET291 4.5 16.6 0.5 CA A:ALA101 4.5 10.8 1.0 C A:GLY99 4.6 13.9 1.0 CA A:SER100 4.6 10.6 0.5 C A:SER100 4.8 10.5 1.0 CA A:SER100 4.8 10.2 0.5 O A:MET291 4.9 19.4 1.0 N A:SER100 4.9 10.9 1.0

Chlorine binding site 3 out of 6 in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1352 b:19.3 occ:1.00 N A:ASN294 3.7 23.1 1.0 CA A:PRO292 3.8 18.1 1.0 N A:ALA295 3.8 23.4 1.0 C A:ASN294 3.9 23.4 1.0 CA A:ASN294 4.0 20.4 1.0 C A:PRO292 4.0 20.5 1.0 CB A:ASN294 4.0 23.5 1.0 CB A:PRO292 4.3 20.0 1.0 N A:TYR293 4.4 21.1 1.0 CB A:ALA295 4.4 22.0 1.0 O A:ASN294 4.4 27.7 1.0 CA A:ALA295 4.4 21.0 1.0 O A:PRO292 4.4 22.4 1.0 O A:MET291 4.7 19.4 1.0 C A:TYR293 4.8 25.4 1.0 CE1 A:TYR285 4.9 28.1 1.0 ND2 A:ASN294 5.0 30.1 1.0 CG A:ASN294 5.0 19.2 1.0 OH A:TYR285 5.0 29.6 1.0

Chlorine binding site 4 out of 6 in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1353 b:19.8 occ:1.00 N A:GLY65 3.3 12.6 1.0 N A:GLY67 3.7 24.5 0.5 OD1 A:ASN62 3.7 15.8 1.0 N A:GLY67 3.8 25.9 0.5 CA A:GLY65 3.8 15.9 1.0 N A:TYR66 3.8 19.3 1.0 ND2 A:ASN62 4.0 10.8 1.0 C A:GLY65 4.0 18.6 1.0 O A:VAL63 4.2 10.8 1.0 CA A:GLY67 4.3 24.0 0.5 CG A:ASN62 4.3 11.6 1.0 C A:SER64 4.4 9.6 1.0 CA A:SER64 4.5 10.4 0.5 CA A:SER64 4.5 10.3 0.5 CA A:GLY67 4.6 23.4 0.5 C A:TYR66 4.6 23.9 1.0 CA A:TYR66 4.8 18.4 1.0 O A:GLY65 4.9 23.1 1.0 C A:VAL63 5.0 6.8 1.0

Chlorine binding site 5 out of 6 in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1354 b:14.2 occ:1.00 O A:HOH2079 2.8 38.3 1.0 O A:HOH2164 3.4 42.4 1.0 N A:ASP84 3.5 7.3 1.0 O A:HOH2088 3.6 24.9 1.0 CB A:ASN83 3.8 8.6 1.0 OD2 A:ASP84 4.0 13.6 1.0 CB A:ASP84 4.1 6.7 1.0 CA A:ASN83 4.2 6.4 1.0 SG A:CYS36 4.2 11.9 1.0 CG A:ASP84 4.3 8.4 1.0 C A:ASN83 4.4 6.0 1.0 CA A:ASP84 4.5 7.3 1.0 CB A:CYS36 4.5 12.4 1.0 CE A:LYS78 4.6 11.5 1.0 NZ A:LYS78 4.7 11.7 1.0 O A:SER35 4.8 16.9 1.0 CG A:ASN83 4.8 8.1 1.0

Chlorine binding site 6 out of 6 in the The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Crystal Structure of PHAZ7 at Atomic (1.2 Angstrom) Resolution Reveals Details of the Active Site and Suggests A Substrate Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1355 b:34.8 occ:1.00 O A:TYR204 2.6 28.1 1.0 C A:TYR204 3.6 21.8 1.0 O A:HOH2328 3.7 47.3 1.0 O A:HOH2331 3.8 27.7 1.0 CB A:TRP202 3.9 17.6 1.0 CA A:TYR204 4.0 19.3 1.0 N A:TYR204 4.1 15.9 1.0 O A:HOH2327 4.3 51.4 1.0 CG A:TRP202 4.5 18.2 1.0 CE3 A:TRP202 4.5 19.3 1.0 CD2 A:TRP202 4.6 18.7 1.0 N A:GLY205 4.7 22.4 1.0 CA A:GLY205 4.8 25.6 1.0 C A:TYR203 4.8 15.5 1.0 N A:TYR203 4.9 16.9 1.0 C A:TRP202 4.9 14.5 1.0 CA A:TRP202 5.0 14.7 1.0

S.Wakadkar, S.Hermawan, D.Jendrossek, A.C.Papageorgiou. The Structure of PHAZ7 at Atomic (1.2 A) Resolution Reveals Details of the Active Site and Suggests A Substrate-Binding Mode. Acta Crystallogr. Sect. F V. 66 648 2010STRUCT. Biol. Cryst. Commun..
ISSN: ESSN 1744-3091
PubMed: 20516591
DOI: 10.1107/S174430911001434X