Chlorine in PDB 1w7c: Pplo at 1.23 Angstroms

All present enzymatic activity of Pplo at 1.23 Angstroms:
1.4.3.13;

The structure of Pplo at 1.23 Angstroms, PDB code: 1w7c was solved by A.P.Duff, A.E.Cohen, P.J.Ellis, J.M.Guss, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.01 / 1.23
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	139.948, 67.027, 108.688, 90.00, 118.95, 90.00
R / Rfree (%)	11.2 / 14.6

The structure of Pplo at 1.23 Angstroms also contains other interesting chemical elements:

Magnesium	(Mg)	5 atoms
Calcium	(Ca)	2 atoms
Copper	(Cu)	1 atom

The binding sites of Chlorine atom in the Pplo at 1.23 Angstroms (pdb code 1w7c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Pplo at 1.23 Angstroms, PDB code: 1w7c:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Pplo at 1.23 Angstroms


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pplo at 1.23 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl811 b:24.2 occ:1.00 H A:TYR664 2.5 15.8 1.0 H A:ASP665 2.6 17.0 1.0 HG13 A:VAL171 3.0 17.6 1.0 HB2 A:TYR664 3.1 18.5 1.0 O A:HOH2366 3.2 24.1 1.0 O A:HOH2183 3.2 30.4 1.0 O A:HOH2455 3.2 33.4 1.0 HG3 A:PRO222 3.3 30.8 1.0 N A:ASP665 3.3 18.0 1.0 N A:TYR664 3.3 16.7 1.0 HB3 A:ASP665 3.4 17.9 1.0 H A:LEU663 3.4 15.2 1.0 HA A:ALA662 3.6 15.6 1.0 N A:LEU663 3.7 16.5 1.0 HD1 A:TYR664 3.7 20.1 1.0 HD2 A:HIS220 3.8 20.3 1.0 CA A:TYR664 3.9 16.8 1.0 C A:ALA662 3.9 15.5 1.0 CB A:TYR664 3.9 20.0 1.0 CG1 A:VAL171 4.0 18.5 1.0 CB A:ASP665 4.0 18.9 1.0 C A:TYR664 4.0 17.1 1.0 HB2 A:ASP665 4.0 17.9 1.0 HB2 A:ALA662 4.1 16.4 1.0 CA A:ASP665 4.1 17.0 1.0 CA A:ALA662 4.2 16.8 1.0 CG A:PRO222 4.2 34.2 1.0 HG11 A:VAL171 4.3 17.6 1.0 HG12 A:VAL171 4.3 17.6 1.0 HG2 A:PRO222 4.3 30.8 1.0 C A:LEU663 4.4 16.4 1.0 HB2 A:LEU663 4.4 16.9 1.0 O A:ALA662 4.4 15.8 1.0 HG22 A:VAL171 4.5 18.5 1.0 CD1 A:TYR664 4.5 21.3 1.0 CA A:LEU663 4.5 16.2 1.0 HB3 A:TYR664 4.6 18.5 1.0 HD3 A:PRO222 4.6 26.0 1.0 C A:ASP665 4.7 16.8 1.0 CB A:ALA662 4.7 17.2 1.0 CD2 A:HIS220 4.7 21.5 1.0 HB3 A:PRO222 4.7 33.2 1.0 CG A:TYR664 4.7 19.5 1.0 HA A:TYR664 4.8 15.8 1.0 HB A:VAL171 4.8 17.1 1.0 O A:ASP665 4.9 19.0 1.0 O A:HOH2922 4.9 30.6 1.0 CB A:VAL171 4.9 17.9 1.0

Chlorine binding site 2 out of 5 in the Pplo at 1.23 Angstroms


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pplo at 1.23 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl812 b:27.1 occ:1.00 H A:LYS166 2.5 17.4 1.0 H A:SER165 2.6 15.9 1.0 O A:HOH2278 2.8 36.9 1.0 O A:HOH2126 2.9 31.0 1.0 HA A:LYS164 2.9 16.0 1.0 HB2 A:LYS166 3.0 19.2 1.0 HB3 A:LYS164 3.0 18.2 1.0 N A:SER165 3.2 16.8 1.0 HG3 A:LYS166 3.2 18.4 1.0 O A:HOH2123 3.2 51.1 1.0 N A:LYS166 3.3 18.6 1.0 HG2 A:LYS164 3.4 19.8 1.0 CA A:LYS164 3.5 17.0 1.0 OG A:SER165 3.5 20.4 1.0 CB A:LYS164 3.6 19.0 1.0 HD2 A:LYS166 3.6 23.9 1.0 CB A:LYS166 3.7 20.3 1.0 CG A:LYS166 3.8 19.6 1.0 C A:LYS164 3.8 16.6 1.0 O A:HOH2274 3.9 30.3 1.0 O A:HOH2268 3.9 39.5 1.0 CG A:LYS164 4.0 20.5 1.0 CA A:SER165 4.1 18.1 1.0 CA A:LYS166 4.1 18.3 1.0 C A:SER165 4.1 17.1 1.0 CD A:LYS166 4.2 24.9 1.0 CB A:SER165 4.4 18.0 1.0 HB2 A:LYS164 4.5 18.2 1.0 HB3 A:LYS166 4.5 19.2 1.0 O A:LYS166 4.5 18.9 1.0 NZ A:LYS166 4.5 48.0 1.0 HD3 A:LYS164 4.6 19.8 1.0 O A:HOH2277 4.6 23.8 1.0 HG2 A:LYS166 4.7 18.4 1.0 HG3 A:LYS164 4.7 19.8 1.0 C A:LYS166 4.8 18.4 1.0 HB3 A:SER165 4.8 17.1 1.0 HA A:LYS166 4.9 17.3 1.0 N A:LYS164 4.9 17.9 1.0 O A:GLY163 4.9 22.7 1.0 CD A:LYS164 4.9 20.9 1.0 HA A:SER165 4.9 17.4 1.0 HD3 A:LYS166 5.0 23.9 1.0 O A:LYS164 5.0 18.6 1.0

Chlorine binding site 3 out of 5 in the Pplo at 1.23 Angstroms


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pplo at 1.23 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl813 b:27.6 occ:1.00 H A:ASP297 2.3 21.7 1.0 O A:HOH2720 2.9 21.1 1.0 HB2 A:ASP521 3.0 22.4 0.7 O A:HOH2501 3.0 25.8 1.0 HA A:ILE296 3.0 19.7 1.0 O A:HOH2726 3.0 49.5 1.0 HB2 A:ASP521 3.0 22.4 0.3 N A:ASP297 3.2 23.0 1.0 HG21 A:ILE296 3.2 22.0 1.0 O A:HOH2498 3.2 33.3 1.0 HG21 A:VAL522 3.2 20.6 1.0 HB3 A:ASP297 3.3 24.5 1.0 HE1 A:HIS520 3.6 21.7 1.0 HB2 A:ASP297 3.8 24.5 1.0 CA A:ILE296 3.8 20.4 1.0 CB A:ASP297 3.9 25.7 1.0 CB A:ASP521 3.9 23.6 0.7 CB A:ASP521 4.0 23.8 0.3 C A:ILE296 4.0 21.7 1.0 CA A:ASP297 4.0 24.8 1.0 ND1 A:HIS520 4.1 20.7 1.0 H A:VAL522 4.1 19.1 1.0 CG2 A:ILE296 4.1 22.7 1.0 CG2 A:VAL522 4.1 21.7 1.0 CE1 A:HIS520 4.1 22.8 1.0 HB3 A:ASP521 4.2 22.4 0.3 HG23 A:VAL522 4.3 20.6 1.0 CG A:ASP521 4.3 25.1 0.7 HB3 A:ASP521 4.3 22.4 0.7 HG12 A:ILE296 4.3 19.5 1.0 HZ2 A:TRP303 4.4 17.6 1.0 HG22 A:VAL522 4.5 20.6 1.0 CB A:ILE296 4.5 21.6 1.0 H A:ASP521 4.5 17.6 1.0 OD2 A:ASP521 4.5 32.2 0.3 HG23 A:ILE296 4.5 22.0 1.0 OD2 A:ASP521 4.5 24.1 0.7 HG12 A:VAL522 4.6 23.2 1.0 O A:ASP297 4.6 24.1 1.0 O A:LYS295 4.6 25.7 1.0 HG22 A:ILE296 4.6 22.0 1.0 N A:VAL522 4.6 20.0 1.0 C A:ASP297 4.7 23.4 1.0 O A:HOH2416 4.7 19.8 1.0 O A:HOH2507 4.7 28.8 1.0 CG A:ASP521 4.7 26.8 0.3 HE1 A:TRP303 4.8 19.4 1.0 HA A:ASP297 4.9 23.5 1.0 OD1 A:ASP521 4.9 43.0 0.7 CA A:ASP521 4.9 20.6 1.0 CG1 A:ILE296 4.9 20.6 1.0 N A:ILE296 5.0 21.3 1.0 N A:ASP521 5.0 18.9 1.0

Chlorine binding site 4 out of 5 in the Pplo at 1.23 Angstroms


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pplo at 1.23 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl814 b:34.9 occ:0.80 H A:ARG574 2.1 15.5 1.0 HA A:ALA573 2.8 15.6 1.0 N A:ARG574 3.0 16.4 1.0 HB3 A:ARG574 3.2 16.6 1.0 O A:HOH2394 3.6 53.4 1.0 CA A:ALA573 3.7 16.5 1.0 CB A:ARG574 3.8 17.7 1.0 C A:ALA573 3.8 16.5 1.0 HB2 A:ARG574 3.8 16.6 1.0 CA A:ARG574 3.9 15.8 1.0 O A:ARG574 4.3 19.1 1.0 HB3 A:ALA573 4.3 19.0 1.0 O A:HOH2782 4.4 43.9 1.0 O A:ILE572 4.5 18.7 1.0 CB A:ALA573 4.6 21.0 1.0 C A:ARG574 4.6 16.1 1.0 HE2 A:TYR550 4.6 17.6 1.0 N A:ALA573 4.7 16.7 1.0 HA A:ARG574 4.7 15.1 1.0 O A:HOH2779 4.8 30.7 1.0 HB1 A:ALA573 4.9 19.0 1.0 C A:ILE572 4.9 15.4 1.0 O A:HOH2378 5.0 33.4 1.0 O A:ALA573 5.0 18.2 1.0

Chlorine binding site 5 out of 5 in the Pplo at 1.23 Angstroms


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pplo at 1.23 Angstroms within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl815 b:36.9 occ:0.80 H A:TYR421 2.3 15.5 1.0 O A:HOH3023 2.8 39.5 1.0 HA2 A:GLY420 2.9 15.9 1.0 N A:TYR421 3.1 16.4 1.0 HD1 A:TYR421 3.1 18.1 1.0 HB2 A:TYR421 3.1 17.6 1.0 O A:HOH2637 3.5 39.6 1.0 CA A:GLY420 3.7 17.1 1.0 CB A:TYR421 3.9 18.3 1.0 C A:GLY420 3.9 15.3 1.0 O A:HOH2640 3.9 53.9 1.0 CA A:TYR421 4.0 17.6 1.0 CD1 A:TYR421 4.0 19.2 1.0 O A:TYR421 4.0 18.3 1.0 HA3 A:GLY420 4.0 15.9 1.0 O A:HOH2548 4.2 35.3 1.0 HH22 A:ARG331 4.3 20.6 1.0 O A:ALA419 4.4 18.5 1.0 CG A:TYR421 4.4 18.4 1.0 C A:TYR421 4.5 16.9 1.0 HB3 A:TYR421 4.7 17.6 1.0 O A:HOH2308 4.7 54.6 1.0 ND2 A:ASN764 4.8 29.3 1.0 HA A:TYR421 4.8 16.2 1.0 N A:GLY420 4.8 16.3 1.0

A.P.Duff, A.E.Cohen, P.J.Ellis, K.Hilmer, D.B.Langley, D.M.Dooley, H.C.Freeman, J.M.Guss. The 1.23 A Structure of Pichia Pastoris Lysyl Oxidase Reveals A Lysine-Lysine Cross-Link Acta Crystallogr.,Sect.D V. 62 1073 2006.
ISSN: ISSN 0907-4449
PubMed: 16929109
DOI: 10.1107/S0907444906026333