Chlorine 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:

Calcium

(Ca)

4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 16 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 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 Chlorine with other atoms in the Cl 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:Cl402 b:24.0 occ:1.00 O A:HOH769 3.0 23.8 1.0 N A:ALA208 3.2 10.5 1.0 NH1 B:ARG265 3.2 20.4 1.0 OH A:TYR51 3.5 27.8 1.0 CA A:GLY207 3.7 11.5 1.0 CD1 A:LEU47 3.7 20.8 1.0 O A:HOH663 3.8 23.9 1.0 CB A:ALA208 3.8 10.6 1.0 C A:GLY207 4.0 10.7 1.0 O A:HOH508 4.0 13.2 1.0 CE2 A:TYR51 4.0 26.0 1.0 CZ A:PHE212 4.0 13.2 1.0 O B:HOH767 4.1 24.3 1.0 CA A:ALA208 4.1 10.3 1.0 C2 A:OXD407 4.1 43.5 1.0 O4 A:OXD407 4.2 42.2 1.0 CE2 A:PHE212 4.2 13.1 1.0 CZ A:TYR51 4.2 25.3 1.0 CZ B:ARG265 4.3 20.9 1.0 NH2 B:ARG265 4.4 21.2 1.0 CE1 A:PHE212 4.7 13.8 1.0 O B:HOH741 4.7 24.2 1.0 N A:GLY207 5.0 10.1 1.0

Chlorine binding site 2 out of 16 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 Chlorine with other atoms in the Cl 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 A:Cl403 b:31.7 occ:1.00 O A:HOH935 3.0 35.2 1.0 O A:HOH953 3.1 32.4 1.0 N A:ASP123 3.3 16.8 1.0 C A:TYR121 3.4 16.6 1.0 N A:PRO122 3.5 16.1 1.0 CA A:TYR121 3.5 15.7 1.0 CD A:PRO122 3.5 17.7 1.0 CB A:ASP123 3.6 20.7 1.0 CG A:ARG124 3.9 14.0 1.0 CA A:ASP123 3.9 17.2 1.0 O A:TYR121 4.0 15.4 1.0 CB A:TYR121 4.1 17.2 1.0 N A:ARG124 4.2 13.4 1.0 CG A:PRO122 4.2 18.5 1.0 C A:PRO122 4.3 15.6 1.0 C A:ASP123 4.4 16.1 1.0 CA A:PRO122 4.4 16.7 1.0 O A:LYS120 4.5 20.9 1.0 O A:HOH671 4.6 26.8 1.0 CD A:ARG124 4.7 14.4 1.0 CB A:ARG124 4.7 13.8 1.0 N A:TYR121 4.7 18.2 1.0 CD1 A:TYR121 4.8 22.1 1.0 CG A:TYR121 4.9 17.4 1.0 O A:HOH1058 5.0 38.5 1.0 O A:HOH963 5.0 35.9 1.0

Chlorine binding site 3 out of 16 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 Chlorine with other atoms in the Cl 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 A:Cl404 b:30.4 occ:1.00 O A:HOH1015 3.0 33.9 1.0 N A:GLU169 3.1 15.3 1.0 NH2 A:ARG268 3.3 24.3 1.0 NH1 A:ARG268 3.5 19.3 1.0 CG A:GLU169 3.6 34.4 1.0 CA A:GLU168 3.7 13.7 1.0 CB A:GLU169 3.8 21.7 1.0 CZ A:ARG268 3.9 23.7 1.0 C A:GLU168 3.9 16.3 1.0 CA A:GLU169 4.1 17.0 1.0 O A:HOH647 4.1 20.8 1.0 O A:ASP167 4.2 15.7 1.0 O A:HOH691 4.4 25.5 1.0 CB A:GLU168 4.4 15.9 1.0 CD A:GLU169 4.4 47.4 1.0 O A:HOH854 4.7 34.2 1.0 N A:GLU168 4.8 15.0 1.0 CG A:GLU168 4.9 15.8 1.0 OE1 A:GLU169 4.9 48.9 1.0 C A:ASP167 4.9 15.7 1.0

Chlorine binding site 4 out of 16 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 Chlorine with other atoms in the Cl 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 A:Cl405 b:27.1 occ:1.00 O A:HOH885 2.8 31.4 1.0 OG A:SER234 2.9 15.5 1.0 O A:HOH827 3.1 33.4 1.0 N A:SER234 3.1 14.7 1.0 N A:PRO233 3.4 12.2 1.0 C A:TYR232 3.4 14.0 1.0 CD A:PRO233 3.5 15.7 1.0 CB A:SER234 3.5 16.6 1.0 CA A:TYR232 3.5 14.0 1.0 CG1 A:VAL179 3.7 17.6 1.0 CA A:SER234 3.8 14.6 1.0 CG2 A:VAL179 3.9 17.4 1.0 CB A:TYR232 4.0 13.2 1.0 O A:TYR232 4.1 13.7 1.0 C A:PRO233 4.1 14.2 1.0 CA A:PRO233 4.2 12.9 1.0 O A:HOH990 4.4 44.5 1.0 CB A:VAL179 4.5 13.7 1.0 N A:LEU235 4.5 12.1 1.0 CD1 A:TYR232 4.5 14.6 1.0 CG A:PRO233 4.5 21.8 1.0 C A:SER234 4.6 13.6 1.0 CB A:PRO233 4.7 17.5 1.0 CG A:TYR232 4.8 12.5 1.0 N A:TYR232 4.8 14.7 1.0 O A:LYS231 4.9 17.6 1.0

Chlorine binding site 5 out of 16 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl406 b:25.1 occ:1.00 O A:HOH746 2.9 24.1 1.0 NH1 A:ARG265 3.1 20.8 1.0 N B:ALA208 3.2 9.5 1.0 O3 B:OXD408 3.4 47.0 1.0 OH B:TYR51 3.6 27.9 1.0 CA B:GLY207 3.7 11.3 1.0 O B:HOH709 3.8 24.8 1.0 CB B:ALA208 3.8 12.3 1.0 O B:HOH535 3.8 14.8 1.0 CD1 B:LEU47 3.9 21.2 1.0 C B:GLY207 4.0 9.3 1.0 O A:HOH818 4.0 24.6 1.0 CA B:ALA208 4.1 9.2 1.0 CZ A:ARG265 4.2 19.8 1.0 CE2 B:TYR51 4.2 25.9 1.0 CZ B:PHE212 4.2 13.2 1.0 C1 B:OXD408 4.4 38.9 1.0 CZ B:TYR51 4.4 29.0 1.0 NH2 A:ARG265 4.4 20.6 1.0 CE2 B:PHE212 4.4 12.8 1.0 O A:HOH645 4.6 24.4 1.0 O5 B:OXD408 4.7 47.2 1.0 CE1 B:PHE212 4.8 11.8 1.0 O A:HOH528 4.9 12.4 1.0 N B:GLY207 4.9 10.2 1.0

Chlorine binding site 6 out of 16 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl402 b:25.2 occ:1.00 O B:HOH867 3.0 32.9 1.0 N B:GLU169 3.2 13.4 1.0 NH2 B:ARG268 3.2 20.6 1.0 CG B:GLU169 3.6 26.2 1.0 NH1 B:ARG268 3.6 15.8 1.0 CA B:GLU168 3.7 12.3 1.0 CZ B:ARG268 3.8 16.0 1.0 C B:GLU168 3.9 12.7 1.0 CB B:GLU169 3.9 17.9 1.0 O B:HOH656 4.1 21.8 1.0 CA B:GLU169 4.1 15.8 1.0 O B:ASP167 4.2 14.2 1.0 O B:HOH865 4.2 31.1 1.0 CD B:GLU169 4.3 43.8 1.0 CB B:GLU168 4.4 13.8 1.0 O B:HOH891 4.5 28.6 1.0 OE2 B:GLU169 4.6 66.0 1.0 O B:HOH643 4.6 24.2 1.0 N B:GLU168 4.8 11.8 1.0 CG B:GLU168 4.8 16.2 1.0 C B:ASP167 4.9 12.2 1.0

Chlorine binding site 7 out of 16 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 Chlorine with other atoms in the Cl binding site number 7 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:Cl403 b:24.3 occ:1.00 O B:HOH836 3.1 29.4 1.0 O B:HOH727 3.3 23.1 1.0 NE B:ARG262 3.3 13.5 1.0 CG B:GLN258 3.8 15.0 1.0 CG B:ARG262 3.8 11.4 1.0 NH2 B:ARG262 4.0 19.4 1.0 CZ B:ARG262 4.1 15.2 1.0 CD B:ARG262 4.2 13.0 1.0 CD B:GLN258 4.2 17.3 1.0 NE2 B:GLN258 4.3 21.5 1.0 O B:HOH593 4.4 22.2 1.0 O B:HOH705 4.9 27.0 1.0 CB B:GLN258 4.9 12.4 1.0 OE1 B:GLN258 4.9 26.2 1.0 CG1 B:VAL261 5.0 14.9 1.0

Chlorine binding site 8 out of 16 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 Chlorine with other atoms in the Cl binding site number 8 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:Cl405 b:27.1 occ:1.00 O A:HOH653 3.1 20.4 1.0 O A:HOH757 3.1 31.7 1.0 N B:ARG58 3.3 17.1 1.0 O B:HOH788 3.4 32.5 1.0 CB B:ARG58 3.6 18.4 1.0 N B:GLU57 3.8 18.8 1.0 CB A:SER263 3.8 20.7 1.0 CA A:SER263 3.8 20.0 1.0 CB B:SER56 3.9 19.8 1.0 CA B:ARG58 4.0 17.9 1.0 O A:ARG262 4.1 26.3 1.0 N A:SER263 4.1 17.9 1.0 C A:ARG262 4.2 22.7 1.0 CB B:GLU57 4.3 24.0 1.0 OG B:SER56 4.3 21.1 1.0 C B:GLU57 4.3 20.5 1.0 CA B:GLU57 4.3 21.5 1.0 C B:SER56 4.4 18.3 1.0 CA B:SER56 4.6 17.8 1.0 CB A:ARG262 4.7 17.5 1.0 O A:HOH915 4.7 38.5 1.0 O A:HOH709 4.8 27.3 1.0 CG B:ARG58 5.0 19.9 1.0

Chlorine binding site 9 out of 16 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 Chlorine with other atoms in the Cl binding site number 9 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:Cl406 b:19.9 occ:1.00 O B:HOH1044 2.9 39.9 1.0 O B:HOH652 3.0 20.7 1.0 NH1 B:ARG141 3.0 18.2 1.0 CZ B:ARG141 4.0 20.8 1.0 NE B:ARG141 4.0 17.2 1.0 O B:HOH721 4.7 26.1 1.0 O B:HOH532 4.8 15.7 1.0

Chlorine binding site 10 out of 16 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 Chlorine with other atoms in the Cl binding site number 10 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:Cl407 b:33.2 occ:1.00 N B:THR275 3.1 10.9 1.0 OG1 B:THR275 3.4 13.7 1.0 CA B:LYS274 3.5 12.2 1.0 CB B:LYS274 3.5 12.9 1.0 C B:LYS274 3.8 10.2 1.0 CG B:LYS274 4.0 13.4 1.0 CA B:GLY278 4.1 13.1 1.0 CB B:THR275 4.1 11.8 1.0 CG2 B:THR275 4.1 15.7 1.0 CA B:THR275 4.2 11.0 1.0 N B:GLY278 4.5 13.2 1.0 O B:HOH635 4.5 23.1 1.0 O B:HOH844 4.6 31.5 1.0 O B:THR275 4.6 12.4 1.0 O B:HOH1054 4.7 43.9 1.0 CD B:LYS274 4.7 14.8 1.0 O B:LYS273 4.8 19.9 1.0 N B:LYS274 4.8 13.6 1.0 C B:THR275 4.9 11.7 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.