Calcium in PDB 4inf: Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium

The structure of Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium, PDB code: 4inf was solved by Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, J.A.Gerlt, F.M.Raushel, S.C.Almo, Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.31 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	92.945, 61.024, 131.385, 90.00, 103.35, 90.00
R / Rfree (%)	14.1 / 19

The structure of Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium also contains other interesting chemical elements:

Chlorine

(Cl)

16 atoms

The binding sites of Calcium atom in the Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium (pdb code 4inf). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium, PDB code: 4inf:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium


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 Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:12.9 occ:1.00 O A:HOH1059 2.2 17.9 1.0 OE2 A:GLU19 2.3 12.9 1.0 OD1 A:ASP314 2.3 15.3 1.0 O A:HOH597 2.3 20.3 1.0 O A:HOH535 2.3 12.6 1.0 NE2 A:HIS188 2.3 11.6 1.0 CG A:ASP314 3.2 15.6 1.0 CD2 A:HIS188 3.3 10.3 1.0 CE1 A:HIS188 3.3 11.1 1.0 OD2 A:ASP314 3.4 17.2 1.0 CD A:GLU19 3.4 12.7 1.0 O5 A:OXD407 3.8 33.5 1.0 CG A:GLU19 4.0 9.8 1.0 O A:HOH590 4.2 14.5 1.0 O A:GLU19 4.3 11.1 1.0 NE2 A:HIS241 4.3 13.9 1.0 ND1 A:HIS188 4.4 10.7 1.0 OE1 A:GLU19 4.4 11.1 1.0 CG A:HIS188 4.4 9.3 1.0 CB A:ASP314 4.5 13.1 1.0 O B:HOH1000 4.6 29.9 1.0 CE1 A:HIS241 4.6 12.2 1.0 O A:HOH512 4.7 11.7 1.0 C1 A:OXD407 4.7 42.7 1.0 O3 A:OXD407 4.7 40.0 1.0 CA A:ASP314 4.8 10.5 1.0 CD2 A:TYR317 4.9 13.1 1.0 CB A:GLU19 5.0 9.7 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium


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 Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:12.7 occ:1.00 OE2 B:GLU19 2.3 11.5 1.0 OD1 B:ASP314 2.3 14.8 1.0 O B:HOH1045 2.3 16.8 1.0 O B:HOH503 2.3 13.6 1.0 NE2 B:HIS188 2.3 13.2 1.0 O B:HOH559 2.4 21.7 1.0 CG B:ASP314 3.2 17.7 1.0 CD2 B:HIS188 3.3 11.2 1.0 CE1 B:HIS188 3.3 12.9 1.0 CD B:GLU19 3.4 11.8 1.0 OD2 B:ASP314 3.4 17.2 1.0 CG B:GLU19 3.9 10.7 1.0 O4 B:OXD408 4.0 32.6 1.0 O B:HOH505 4.2 13.3 1.0 O B:GLU19 4.3 12.6 1.0 NE2 B:HIS241 4.3 15.0 1.0 ND1 B:HIS188 4.4 11.5 1.0 OE1 B:GLU19 4.4 12.0 1.0 CG B:HIS188 4.4 11.1 1.0 CB B:ASP314 4.5 12.6 1.0 O B:HOH523 4.6 13.3 1.0 CE1 B:HIS241 4.6 13.4 1.0 O A:HOH1061 4.6 16.8 0.5 O6 B:OXD408 4.8 42.9 1.0 C2 B:OXD408 4.8 34.2 1.0 CA B:ASP314 4.8 11.7 1.0 CD2 B:TYR317 4.9 15.2 1.0 CB B:GLU19 4.9 11.0 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium


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 Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca401 b:13.9 occ:1.00 OD1 C:ASP314 2.3 15.8 1.0 OE2 C:GLU19 2.3 13.0 1.0 O C:HOH1049 2.3 18.0 1.0 O C:HOH506 2.3 13.7 1.0 NE2 C:HIS188 2.3 11.4 1.0 O C:HOH567 2.4 21.6 1.0 CG C:ASP314 3.1 16.2 1.0 CE1 C:HIS188 3.3 11.3 1.0 OD2 C:ASP314 3.3 17.4 1.0 CD2 C:HIS188 3.3 11.5 1.0 CD C:GLU19 3.4 11.3 1.0 O5 C:OXD406 3.7 39.3 1.0 CG C:GLU19 4.0 10.3 1.0 O C:HOH553 4.2 13.6 1.0 O C:GLU19 4.3 14.2 1.0 NE2 C:HIS241 4.3 14.1 1.0 ND1 C:HIS188 4.4 10.5 1.0 OE1 C:GLU19 4.4 11.8 1.0 CG C:HIS188 4.5 10.2 1.0 CB C:ASP314 4.5 12.5 1.0 CE1 C:HIS241 4.6 12.8 1.0 O C:HOH519 4.7 13.2 1.0 C1 C:OXD406 4.7 41.2 1.0 O D:HOH710 4.7 19.3 0.5 O3 C:OXD406 4.7 46.6 1.0 CD2 C:TYR317 4.8 13.2 1.0 CA C:ASP314 4.8 11.2 1.0 CB C:GLU19 5.0 11.8 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium


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 Amidohydrolase SARO_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans Dsm 12444 with Bound Calcium within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca401 b:15.2 occ:1.00 OE2 D:GLU19 2.3 15.0 1.0 OD1 D:ASP314 2.3 17.0 1.0 O D:HOH971 2.3 19.2 1.0 O D:HOH511 2.3 14.8 1.0 NE2 D:HIS188 2.3 14.9 1.0 O D:HOH594 2.4 24.8 1.0 CG D:ASP314 3.2 16.4 1.0 CD2 D:HIS188 3.3 14.3 1.0 CE1 D:HIS188 3.3 14.2 1.0 OD2 D:ASP314 3.4 16.6 1.0 CD D:GLU19 3.4 12.3 1.0 O D:HOH775 3.7 30.4 1.0 O3 D:OXD404 3.7 40.3 1.0 CG D:GLU19 4.0 11.3 1.0 O D:HOH554 4.2 16.1 1.0 O D:GLU19 4.3 15.5 1.0 NE2 D:HIS241 4.3 14.2 1.0 ND1 D:HIS188 4.4 12.2 1.0 OE1 D:GLU19 4.4 12.7 1.0 CG D:HIS188 4.4 11.1 1.0 O C:HOH1006 4.5 30.0 1.0 CB D:ASP314 4.5 13.9 1.0 CE1 D:HIS241 4.6 14.4 1.0 C1 D:OXD404 4.6 44.7 1.0 O D:HOH518 4.6 13.9 1.0 O5 D:OXD404 4.7 48.1 1.0 CA D:ASP314 4.9 12.2 1.0 CD2 D:TYR317 4.9 16.8 1.0 CB D:GLU19 5.0 11.1 1.0

Y.Patskovsky, R.Toro, R.Bhosle, B.Hillerich, R.D.Seidel, E.Washington, A.Scott Glenn, S.Chowdhury, B.Evans, J.Hammonds, W.D.Zencheck, H.J.Imker, J.A.Gerlt, F.M.Raushel, S.C.Almo. Crystal Structure of Amidohydrolase SARP_0799 (Target Efi-505250) From Novosphingobium Aromaticivorans To Be Published.