Calcium in PDB 6ptk: Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion

The structure of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion, PDB code: 6ptk was solved by A.G.Hettle, A.B.Boraston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.75 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	124.830, 110.680, 175.900, 90.00, 105.38, 90.00
R / Rfree (%)	14 / 16.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Calcium atom in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion (pdb code 6ptk). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 14 binding sites of Calcium where determined in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion, PDB code: 6ptk:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Calcium binding site 1 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca609 b:10.7 occ:1.00 OD1 A:ASP46 2.2 12.5 1.0 OD1 A:ASP45 2.3 10.5 1.0 OE1 A:GLN334 2.3 9.2 1.0 O4 A:SO4601 2.4 9.9 1.0 OD2 A:ASP333 2.5 10.3 1.0 OD1 A:ASP333 2.5 11.6 1.0 CG A:ASP333 2.9 10.0 1.0 CD A:GLN334 3.2 10.8 1.0 CG A:ASP45 3.4 11.0 1.0 CG A:ASP46 3.4 11.9 1.0 S A:SO4601 3.8 11.0 1.0 CB A:ALA84 3.8 8.8 1.0 N A:ASP46 3.8 10.7 1.0 NE2 A:GLN334 4.0 10.2 1.0 CG A:GLN334 4.0 10.8 1.0 CA A:ALA84 4.0 9.5 1.0 OD2 A:ASP45 4.1 10.7 1.0 N A:ALA84 4.1 9.2 1.0 OD2 A:ASP46 4.2 12.6 1.0 CE A:LYS346 4.2 12.1 1.0 O3 A:SO4601 4.2 9.9 1.0 C A:ASP45 4.2 10.7 1.0 CA A:ASP45 4.3 10.0 1.0 CB A:ASP333 4.4 10.3 1.0 CB A:ASP45 4.4 10.0 1.0 CA A:ASP46 4.4 9.7 1.0 O1 A:SO4601 4.4 11.4 1.0 CB A:ASP46 4.5 10.3 1.0 CD2 A:HIS239 4.5 12.0 1.0 NZ A:LYS346 4.5 12.2 1.0 NH2 A:ARG88 4.5 12.2 1.0 O2 A:SO4601 4.7 9.6 1.0 C A:LEU83 4.8 8.4 1.0 NZ A:LYS139 4.8 13.2 1.0 NE A:ARG88 4.9 10.7 1.0

Calcium binding site 2 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca610 b:10.3 occ:1.00 O B:ASP393 2.2 13.0 1.0 OD1 A:ASP492 2.3 10.9 1.0 O3 A:GOL613 2.4 13.6 1.0 OD1 A:ASN489 2.4 13.3 1.0 O A:HOH1064 2.4 15.7 1.0 O A:ASN489 2.4 9.6 1.0 O2 A:GOL613 2.6 16.2 1.0 C3 A:GOL613 3.1 15.3 1.0 C B:ASP393 3.4 13.2 1.0 C2 A:GOL613 3.4 17.8 1.0 C A:ASN489 3.4 10.2 1.0 CG A:ASN489 3.5 13.7 1.0 CG A:ASP492 3.5 12.6 1.0 CA A:ASN489 3.9 11.4 1.0 N B:GLY394 4.2 12.2 1.0 C1 A:GOL613 4.2 21.0 1.0 CA A:ASP492 4.2 10.2 1.0 CA B:ASP393 4.3 12.2 1.0 CA B:GLY394 4.3 11.0 1.0 CB A:ASN489 4.3 11.9 1.0 CB A:ASP492 4.4 11.1 1.0 OD2 A:ASP492 4.4 14.1 1.0 O B:HOH957 4.4 20.3 1.0 N A:ASP492 4.5 9.4 1.0 O3 B:G4S608 4.5 15.4 1.0 ND2 A:ASN489 4.5 15.1 1.0 N A:ARG490 4.6 9.9 1.0 CB B:ASP393 4.6 12.1 1.0 O A:HOH710 4.7 23.8 1.0 O A:HOH874 4.7 23.4 1.0 O1 A:GOL613 4.8 29.9 1.0

Calcium binding site 3 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca611 b:13.8 occ:1.00 O A:HOH937 2.3 30.6 1.0 OD2 A:ASP395 2.3 15.3 1.0 OD2 B:ASP395 2.4 13.8 1.0 O A:HOH858 2.4 15.1 1.0 O B:HOH1071 2.5 30.3 1.0 O B:HOH825 2.5 15.5 1.0 OD1 A:ASP395 2.8 17.7 1.0 CG A:ASP395 2.9 14.8 1.0 OD1 B:ASP395 2.9 19.9 1.0 CG B:ASP395 3.0 14.1 1.0 NZ A:LYS99 4.2 11.1 1.0 NZ B:LYS99 4.3 11.0 1.0 CB A:ASP395 4.4 13.0 1.0 O B:HOH708 4.4 14.5 1.0 CB B:ASP395 4.5 12.7 1.0 O B:HOH1144 4.5 28.6 1.0 OD1 B:ASP492 4.6 11.9 1.0 O A:HOH1126 4.6 24.3 1.0 OD2 A:ASP492 4.6 14.1 1.0 O A:HOH713 4.6 16.2 1.0 O A:HOH913 4.7 17.5 1.0 O A:HOH862 4.7 15.0 1.0 CE A:LYS99 4.8 11.6 1.0 CE B:LYS99 4.8 11.1 1.0

Calcium binding site 4 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca612 b:17.5 occ:1.00 OG1 A:THR208 3.1 11.6 1.0 O A:HOH1101 3.1 14.8 1.0 NE2 A:GLN237 3.3 13.7 1.0 O A:HOH1049 3.3 17.5 1.0 N A:THR208 3.5 12.1 1.0 CB A:THR206 3.6 12.6 1.0 CB A:THR208 3.8 12.4 1.0 CG A:GLN237 3.8 12.2 1.0 CE A:MET305 3.9 17.8 1.0 N A:VAL207 3.9 13.2 1.0 CD A:GLN237 4.0 12.8 1.0 O A:HOH1059 4.1 36.2 1.0 CB A:VAL207 4.1 12.5 1.0 CG2 A:THR206 4.2 14.8 1.0 CA A:THR208 4.2 12.1 1.0 OG1 A:THR206 4.2 12.6 1.0 CA A:VAL207 4.3 12.6 1.0 C A:VAL207 4.3 11.7 1.0 O A:HOH920 4.3 14.3 1.0 CA A:THR206 4.4 12.7 1.0 C A:THR206 4.5 12.6 1.0 CD1 A:LEU199 4.6 15.6 1.0 O A:HOH1056 4.9 26.7 1.0

Calcium binding site 5 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca614 b:10.2 occ:1.00 O A:ASP393 2.2 12.5 1.0 OD2 B:ASP492 2.3 10.3 1.0 OD1 B:ASN489 2.4 12.3 1.0 O A:HOH1055 2.4 13.5 1.0 O3 A:GOL608 2.4 13.4 1.0 O B:ASN489 2.5 8.8 1.0 O2 A:GOL608 2.5 14.8 1.0 C3 A:GOL608 3.1 14.2 1.0 C A:ASP393 3.3 11.3 1.0 C2 A:GOL608 3.4 16.6 1.0 C B:ASN489 3.5 9.3 1.0 CG B:ASN489 3.5 12.9 1.0 CG B:ASP492 3.5 10.5 1.0 CA B:ASN489 3.9 10.9 1.0 N A:GLY394 4.1 11.2 1.0 CA A:ASP393 4.2 11.1 1.0 CA B:ASP492 4.2 10.0 1.0 O A:HOH736 4.2 26.6 1.0 C1 A:GOL608 4.2 22.2 1.0 CA A:GLY394 4.3 10.8 1.0 O A:HOH837 4.4 16.7 1.0 CB B:ASN489 4.4 10.7 1.0 CB B:ASP492 4.4 11.4 1.0 OD1 B:ASP492 4.4 11.9 1.0 N B:ASP492 4.5 10.6 1.0 ND2 B:ASN489 4.5 13.5 1.0 O3 A:G4S603 4.5 13.4 1.0 CB A:ASP393 4.6 11.5 1.0 N B:ARG490 4.6 8.9 1.0 O A:HOH754 4.7 23.2 1.0 O B:HOH899 4.7 18.3 1.0 O1 A:GOL608 4.7 26.4 1.0

Calcium binding site 6 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca605 b:8.0 occ:1.00 OD1 B:ASP46 2.2 8.8 1.0 OD1 B:ASP45 2.2 8.9 1.0 OE1 B:GLN334 2.3 7.7 1.0 O3 B:SO4601 2.3 8.0 1.0 OD1 B:ASP333 2.6 8.3 1.0 OD2 B:ASP333 2.6 8.0 1.0 CG B:ASP333 2.9 8.2 1.0 CD B:GLN334 3.2 7.4 1.0 CG B:ASP45 3.4 9.7 1.0 CG B:ASP46 3.4 9.1 1.0 S B:SO4601 3.7 8.2 1.0 CB B:ALA84 3.8 8.1 1.0 N B:ASP46 3.8 7.7 1.0 CG B:GLN334 4.0 6.9 1.0 NE2 B:GLN334 4.0 6.2 1.0 CA B:ALA84 4.0 7.3 1.0 OD2 B:ASP45 4.0 9.6 1.0 CE B:LYS346 4.1 9.0 1.0 OD2 B:ASP46 4.1 9.1 1.0 N B:ALA84 4.1 7.0 1.0 C B:ASP45 4.2 8.0 1.0 O1 B:SO4601 4.2 8.5 1.0 CA B:ASP45 4.3 8.4 1.0 NZ B:LYS346 4.4 8.4 1.0 O4 B:SO4601 4.4 9.2 1.0 CB B:ASP45 4.4 9.1 1.0 CB B:ASP333 4.4 8.6 1.0 CA B:ASP46 4.4 8.1 1.0 CB B:ASP46 4.5 8.8 1.0 CD2 B:HIS239 4.5 8.1 1.0 NH2 B:ARG88 4.6 8.2 1.0 O2 B:SO4601 4.7 8.4 1.0 NZ B:LYS139 4.8 11.2 1.0 C B:LEU83 4.8 7.2 1.0 NE B:ARG88 4.9 8.6 1.0

Calcium binding site 7 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca606 b:16.2 occ:1.00 OG1 B:THR208 3.0 11.2 1.0 O B:HOH1039 3.1 17.5 1.0 O B:HOH1116 3.2 13.3 1.0 NE2 B:GLN237 3.3 9.4 1.0 N B:THR208 3.4 11.0 1.0 CB B:THR206 3.6 10.6 1.0 CB B:THR208 3.8 10.9 1.0 N B:VAL207 3.8 10.5 1.0 CE B:MET305 3.9 16.8 1.0 CG B:GLN237 3.9 9.9 1.0 O B:HOH1081 4.1 27.9 1.0 CB B:VAL207 4.1 10.8 1.0 CD B:GLN237 4.1 9.8 1.0 CG2 B:THR206 4.1 11.2 1.0 CA B:THR208 4.2 10.8 1.0 OG1 B:THR206 4.2 11.8 1.0 CA B:VAL207 4.3 10.1 1.0 C B:VAL207 4.3 10.7 1.0 CA B:THR206 4.4 11.7 1.0 O B:HOH902 4.5 10.3 1.0 C B:THR206 4.5 10.6 1.0 CD1 B:LEU199 4.7 11.6 1.0 CG1 B:VAL207 5.0 11.3 1.0 CG2 B:VAL207 5.0 11.7 1.0 O B:HOH1059 5.0 25.4 1.0

Calcium binding site 8 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca605 b:9.7 occ:1.00 OD1 C:ASP46 2.2 12.8 1.0 OD1 C:ASP45 2.3 10.6 1.0 O2 C:SO4601 2.3 9.5 1.0 OE1 C:GLN334 2.3 8.6 1.0 OD2 C:ASP333 2.5 9.2 1.0 OD1 C:ASP333 2.6 9.9 1.0 CG C:ASP333 2.9 10.5 1.0 CD C:GLN334 3.2 8.6 1.0 CG C:ASP45 3.4 10.8 1.0 CG C:ASP46 3.4 11.6 1.0 S C:SO4601 3.7 9.8 1.0 N C:ASP46 3.8 10.9 1.0 CB C:ALA84 3.8 9.1 1.0 CA C:ALA84 4.0 8.8 1.0 NE2 C:GLN334 4.0 7.7 1.0 CG C:GLN334 4.0 9.7 1.0 OD2 C:ASP45 4.1 10.8 1.0 OD2 C:ASP46 4.1 11.4 1.0 N C:ALA84 4.1 9.4 1.0 O1 C:SO4601 4.2 8.9 1.0 C C:ASP45 4.2 10.4 1.0 CE C:LYS346 4.2 11.1 1.0 CA C:ASP45 4.2 9.5 1.0 CB C:ASP333 4.4 9.6 1.0 CB C:ASP45 4.4 9.6 1.0 O4 C:SO4601 4.4 8.8 1.0 CA C:ASP46 4.4 10.7 1.0 NZ C:LYS346 4.5 10.7 1.0 CB C:ASP46 4.5 10.9 1.0 CD2 C:HIS239 4.5 10.2 1.0 NH2 C:ARG88 4.5 10.2 1.0 O3 C:SO4601 4.7 9.5 1.0 NZ C:LYS139 4.8 13.7 1.0 C C:LEU83 4.8 9.1 1.0 NE C:ARG88 4.9 9.5 1.0

Calcium binding site 9 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca606 b:9.5 occ:1.00 O D:ASP393 2.2 11.4 1.0 O C:HOH1063 2.3 15.8 1.0 OD1 C:ASN489 2.3 12.5 1.0 OD1 C:ASP492 2.4 11.3 1.0 O3 C:GOL611 2.4 12.0 1.0 O C:ASN489 2.4 10.4 1.0 O2 C:GOL611 2.6 16.4 1.0 C3 C:GOL611 3.2 13.5 1.0 C D:ASP393 3.3 10.4 1.0 C2 C:GOL611 3.4 16.2 1.0 C C:ASN489 3.4 10.6 1.0 CG C:ASN489 3.5 12.9 1.0 CG C:ASP492 3.6 12.8 0.7 CG C:ASP492 3.6 11.7 0.3 CA C:ASN489 3.9 11.0 1.0 N D:GLY394 4.2 10.2 1.0 C1 C:GOL611 4.2 20.2 1.0 CA C:ASP492 4.3 9.8 0.7 CA C:ASP492 4.3 9.8 0.3 CA D:ASP393 4.3 10.9 1.0 CA D:GLY394 4.3 10.0 1.0 CB C:ASN489 4.3 11.2 1.0 O D:HOH912 4.4 14.5 1.0 CB C:ASP492 4.4 11.5 0.7 CB C:ASP492 4.4 10.9 0.3 ND2 C:ASN489 4.4 14.7 1.0 O3 D:G4S611 4.5 13.1 1.0 N C:ASP492 4.5 9.6 1.0 OD2 C:ASP492 4.5 12.5 1.0 N C:ARG490 4.6 11.0 1.0 CB D:ASP393 4.6 10.5 1.0 O C:HOH719 4.7 22.2 1.0 O C:HOH864 4.7 17.2 1.0 O1 C:GOL611 4.9 26.1 1.0

Calcium binding site 10 out of 14 in the Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 10 of Crystal Structure of the Sulfatase PSS1_NC C84A with Bound Sulfate Ion within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca607 b:13.2 occ:1.00 OD2 C:ASP395 2.3 14.5 1.0 OD2 D:ASP395 2.3 13.3 1.0 O D:HOH915 2.3 14.9 1.0 O C:HOH1064 2.4 25.1 1.0 O C:HOH802 2.4 16.9 1.0 O D:HOH1067 2.5 27.8 1.0 OD1 C:ASP395 2.8 15.5 1.0 OD1 D:ASP395 2.9 17.4 1.0 CG C:ASP395 2.9 13.5 1.0 CG D:ASP395 2.9 12.3 1.0 NZ D:LYS99 4.2 11.1 1.0 NZ C:LYS99 4.2 9.6 1.0 CB C:ASP395 4.4 12.4 1.0 CB D:ASP395 4.4 10.4 1.0 O C:HOH734 4.5 15.7 1.0 O C:HOH1159 4.5 28.7 1.0 O D:HOH1126 4.6 29.9 1.0 OD2 D:ASP492 4.6 14.2 1.0 O D:HOH702 4.6 12.6 1.0 OD2 C:ASP492 4.6 12.5 1.0 O D:HOH896 4.7 15.1 1.0 O D:HOH926 4.7 15.1 1.0 CE C:LYS99 4.8 9.4 1.0 CE D:LYS99 4.8 10.9 1.0 CD D:LYS99 5.0 11.3 1.0

A.G.Hettle, J.K.Hobbs, B.Pluvinage, C.Vickers, K.Abe, O.Salama-Alber, B.Mcguire, J.H.Hehemann, J.P.M.Hui, F.Berrue, A.Banskota, J.Zhang, E.Bottos, J.Van Hamme, A.B.Boraston. The Carrageenan Metabolism Pathway of Marine Pseudoalteromonas Species To Be Published.