Chlorine in PDB 4amf: Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp

All present enzymatic activity of Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp:
3.1.3.1;

The structure of Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp, PDB code: 4amf was solved by S.C.Yong, P.Roversi, J.E.D.Lillington, O.B.Zeldin, E.F.Garman, S.M.Lea, B.C.Berks, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	67.25 / 1.52
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.490, 70.380, 227.870, 90.00, 90.00, 90.00
R / Rfree (%)	15.47 / 18.31

The structure of Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp also contains other interesting chemical elements:

Iron	(Fe)	4 atoms
Calcium	(Ca)	6 atoms

The binding sites of Chlorine atom in the Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp (pdb code 4amf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp, PDB code: 4amf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1590 b:30.9 occ:1.00 HE21 A:GLN344 2.2 20.5 1.0 HG2 A:GLN344 2.8 8.0 1.0 O A:HOH2202 2.9 25.1 0.5 O A:HOH2206 2.9 23.5 1.0 O A:HOH2209 2.9 25.6 1.0 HA2 A:GLY343 2.9 13.4 1.0 HD2 A:ARG328 3.0 15.3 1.0 HG2 A:ARG328 3.2 17.6 1.0 NE2 A:GLN344 3.2 20.7 1.0 HB3 A:ARG328 3.2 16.0 1.0 O A:ARG328 3.3 18.7 1.0 HB3 A:ASP330 3.6 18.9 1.0 C A:ARG328 3.6 15.8 1.0 CG A:GLN344 3.7 12.6 1.0 CD A:ARG328 3.7 17.2 1.0 CG A:ARG328 3.7 17.5 1.0 H A:GLN344 3.7 12.6 1.0 HE22 A:GLN344 3.8 21.8 1.0 N A:ASP330 3.9 16.0 1.0 CB A:ARG328 3.9 15.7 1.0 HA A:PHE329 3.9 12.2 1.0 H A:ASP330 3.9 17.0 1.0 C A:PHE329 3.9 18.4 1.0 CD A:GLN344 3.9 26.9 1.0 CA A:GLY343 4.0 13.1 1.0 HD3 A:ARG328 4.0 19.3 1.0 N A:PHE329 4.0 13.3 1.0 N A:GLN344 4.1 12.1 1.0 CA A:PHE329 4.2 13.1 1.0 HA A:ASP330 4.2 16.8 1.0 C A:GLY343 4.2 11.4 1.0 HB3 A:GLN344 4.2 14.4 1.0 O A:HOH2450 4.3 29.8 1.0 O A:GLN342 4.3 14.4 1.0 O A:PHE329 4.4 18.1 1.0 CA A:ARG328 4.4 14.7 1.0 CA A:ASP330 4.4 16.7 1.0 HG3 A:GLN344 4.5 11.4 1.0 CB A:ASP330 4.5 17.9 1.0 CB A:GLN344 4.5 13.8 1.0 HA3 A:GLY343 4.5 13.2 1.0 HH11 A:ARG328 4.6 21.1 1.0 H A:PHE329 4.7 14.5 1.0 O A:HOH2210 4.7 39.7 1.0 O A:HOH2455 4.7 23.2 1.0 O A:HOH2453 4.7 28.5 1.0 O A:HOH2472 4.8 26.2 1.0 HG3 A:ARG328 4.8 16.4 1.0 N A:GLY343 4.8 13.3 1.0 HB2 A:ARG328 4.8 15.7 1.0 C A:GLN342 4.9 15.1 1.0 CA A:GLN344 4.9 12.6 1.0 H A:ARG328 5.0 14.2 1.0

Chlorine binding site 2 out of 3 in the Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1603 b:20.6 occ:0.92 H A:GLY557 2.3 16.9 1.0 H A:ASN555 2.3 15.4 1.0 HA2 A:GLY553 2.6 16.4 1.0 HA3 A:GLY530 2.8 15.7 1.0 HB2 A:ASN555 2.8 16.5 1.0 HG21 A:ILE529 2.9 15.1 1.0 O A:HOH2616 3.1 23.7 1.0 O A:HOH2643 3.2 32.1 1.0 N A:ASN555 3.2 16.2 1.0 N A:GLY557 3.3 19.5 1.0 CA A:GLY553 3.5 15.1 1.0 HA3 A:GLY557 3.5 18.8 1.0 H A:GLY556 3.5 17.2 1.0 C A:GLY553 3.6 17.7 1.0 CA A:GLY530 3.6 14.4 1.0 N A:GLY556 3.6 17.6 1.0 HA2 A:GLY530 3.6 14.0 1.0 C A:ASN555 3.6 21.9 1.0 H12 A:EDO1604 3.6 24.0 0.2 CA A:ASN555 3.7 16.2 1.0 CB A:ASN555 3.7 17.9 1.0 N A:GLU554 3.7 15.4 1.0 H A:GLU554 3.7 15.0 1.0 CG2 A:ILE529 3.9 14.4 1.0 CA A:GLY557 3.9 18.8 1.0 H A:GLY553 3.9 14.9 1.0 HG23 A:ILE529 4.0 15.8 1.0 HG2 A:GLU554 4.0 21.2 1.0 N A:GLY530 4.1 13.3 1.0 O A:GLY553 4.1 17.7 1.0 HD21 A:ASN555 4.1 33.3 1.0 N A:GLY553 4.2 14.9 1.0 HA3 A:GLY553 4.3 14.3 1.0 O A:ASN555 4.3 21.4 1.0 HG22 A:ILE529 4.3 15.2 1.0 C A:ILE529 4.3 14.5 1.0 C A:GLY556 4.3 23.9 1.0 O A:ILE529 4.3 15.8 1.0 C A:GLU554 4.3 18.1 1.0 C A:GLY557 4.5 19.8 1.0 HB3 A:ASN555 4.5 18.2 1.0 CA A:GLY556 4.5 18.8 1.0 HG3 A:GLU554 4.5 21.2 1.0 CA A:GLU554 4.6 14.3 1.0 CG A:ASN555 4.6 38.1 1.0 H11 A:EDO1604 4.6 23.9 0.0 C1 A:EDO1604 4.6 23.8 0.5 HB2 A:SER558 4.6 10.9 1.0 H A:SER558 4.7 13.1 1.0 ND2 A:ASN555 4.7 33.0 1.0 H A:GLY530 4.7 11.7 1.0 O2 A:EDO1604 4.7 26.6 0.0 N A:SER558 4.7 14.7 1.0 CG A:GLU554 4.7 21.4 1.0 HA A:ASN555 4.7 16.5 1.0 C A:GLY530 4.8 17.2 1.0 HA2 A:GLY557 4.9 18.4 1.0 CB A:ILE529 5.0 14.2 1.0

Chlorine binding site 3 out of 3 in the Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pseudomonas Fluorescens Phox in Complex with the Substrate Analogue Appcp within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1598 b:17.5 occ:0.78 H B:ASN555 2.3 17.2 1.0 H B:GLY557 2.3 14.1 1.0 HA2 B:GLY553 2.6 10.5 1.0 HA3 B:GLY530 2.8 14.2 1.0 HG23 B:ILE529 2.8 12.1 1.0 HB2 B:ASN555 3.0 23.1 1.0 N B:ASN555 3.2 16.6 1.0 O B:HOH2546 3.2 25.4 1.0 N B:GLY557 3.3 18.1 1.0 H B:GLY556 3.4 19.2 1.0 CA B:GLY553 3.4 12.1 1.0 O B:HOH2547 3.4 30.1 1.0 C B:GLY553 3.5 12.4 1.0 N B:GLY556 3.6 18.5 1.0 C B:ASN555 3.6 21.5 1.0 CA B:GLY530 3.7 13.2 1.0 CA B:ASN555 3.7 17.3 1.0 HA3 B:GLY557 3.7 16.4 1.0 N B:GLU554 3.7 12.8 1.0 HA2 B:GLY530 3.8 11.0 1.0 H B:GLY553 3.8 11.9 1.0 CB B:ASN555 3.8 22.4 1.0 CG2 B:ILE529 3.8 14.3 1.0 H B:GLU554 3.9 8.2 1.0 HG2 B:GLU554 4.0 19.5 1.0 CA B:GLY557 4.0 17.0 1.0 O B:GLY553 4.0 14.2 1.0 N B:GLY530 4.1 13.7 1.0 N B:GLY553 4.1 12.4 1.0 HG22 B:ILE529 4.1 15.7 1.0 HG21 B:ILE529 4.2 14.2 1.0 HA3 B:GLY553 4.3 10.1 1.0 O B:ILE529 4.3 13.4 1.0 C B:GLU554 4.3 18.9 1.0 C B:GLY556 4.3 23.6 1.0 O B:ASN555 4.3 23.5 1.0 C B:ILE529 4.3 13.6 1.0 HD21 B:ASN555 4.4 32.3 1.0 CA B:GLY556 4.4 18.6 1.0 C B:GLY557 4.5 18.1 1.0 H B:GLY530 4.5 14.4 1.0 CA B:GLU554 4.5 13.6 1.0 H B:SER558 4.6 14.8 1.0 HB3 B:ASN555 4.6 23.1 1.0 HB2 B:SER558 4.6 13.7 1.0 N B:SER558 4.7 13.2 1.0 HG3 B:GLU554 4.7 18.5 1.0 CG B:ASN555 4.7 37.1 1.0 HA B:ASN555 4.7 18.3 1.0 CG B:GLU554 4.8 18.5 1.0 C B:GLY530 4.9 15.5 1.0 ND2 B:ASN555 4.9 31.8 1.0 CB B:ILE529 4.9 12.7 1.0 HB B:ILE529 5.0 13.1 1.0 HA2 B:GLY556 5.0 18.8 1.0 HA2 B:GLY557 5.0 16.6 1.0

S.C.Yong, P.Roversi, J.Lillington, F.Rodriguez, M.Krehenbrink, O.B.Zeldin, E.F.Garman, S.M.Lea, B.C.Berks. A Complex Iron-Calcium Cofactor Catalyzing Phosphotransfer Chemistry Science V. 345 1170 2014.
ISSN: ISSN 0036-8075
PubMed: 25190793
DOI: 10.1126/SCIENCE.1254237