Chlorine in PDB 3dci: The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58

The structure of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58, PDB code: 3dci was solved by M.E.Cuff, X.Xu, H.Zheng, T.A.Binkowski, A.Edwards, A.Savchenko, A.Joachimiak, Midwest Center For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.28 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	72.204, 131.397, 122.332, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 18.4

The structure of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 22;

Binding sites:

The binding sites of Chlorine atom in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 (pdb code 3dci). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 22 binding sites of Chlorine where determined in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58, PDB code: 3dci:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl211 b:30.0 occ:1.00 ND1 A:HIS77 3.0 26.9 1.0 CE1 A:HIS44 3.5 34.8 1.0 NE2 A:HIS44 3.7 36.3 1.0 O A:HOH229 3.7 24.6 1.0 CA A:HIS77 3.8 26.1 1.0 CE1 A:HIS77 3.9 29.6 1.0 O A:CYS76 3.9 24.2 1.0 CG A:HIS77 3.9 26.6 1.0 CB A:HIS77 4.0 26.2 1.0 ND1 A:HIS44 4.1 33.6 1.0 O A:HIS77 4.3 25.9 1.0 O A:HOH225 4.4 22.8 1.0 CD2 A:HIS44 4.4 33.6 1.0 C A:HIS77 4.5 26.2 1.0 NZ A:LYS42 4.6 44.5 1.0 CG A:HIS44 4.6 31.9 1.0 C A:CYS76 4.7 25.5 1.0 N A:HIS77 4.8 25.5 1.0

Chlorine binding site 2 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl212 b:36.4 occ:1.00 N A:ARG64 3.2 27.9 1.0 N A:ASP57 3.2 30.6 1.0 O A:HOH273 3.4 37.0 1.0 O A:ASP57 3.5 28.5 1.0 SG A:CYS63 3.6 37.7 1.0 CA A:ASP56 3.6 31.1 1.0 N A:ASN65 3.7 26.9 1.0 CE1 A:HIS58 3.9 35.7 1.0 CA A:CYS63 3.9 29.6 1.0 C A:ASP57 3.9 29.2 1.0 ND1 A:HIS58 3.9 37.6 1.0 C A:ASP56 3.9 31.0 1.0 CB A:ASP56 4.0 32.0 1.0 C A:CYS63 4.0 28.9 1.0 CA A:ARG64 4.1 27.2 1.0 OD1 A:ASP56 4.1 36.8 1.0 CA A:ASP57 4.2 29.9 1.0 CB A:ASN65 4.2 26.9 1.0 C A:ARG64 4.3 27.3 1.0 CB A:CYS63 4.3 30.6 1.0 CG A:ASP56 4.3 34.1 1.0 CB A:ARG64 4.4 26.9 1.0 CA A:ASN65 4.5 27.1 1.0 N A:HIS58 4.6 28.2 1.0 NE2 A:HIS58 4.7 35.6 1.0 CG A:HIS58 4.8 31.6 1.0 O A:TYR55 4.8 29.4 1.0 N A:ASP56 4.9 30.5 1.0 O A:HOH244 4.9 20.5 1.0

Chlorine binding site 3 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl213 b:33.5 occ:1.00 O A:HOH255 3.0 33.2 1.0 O C:HOH387 3.1 26.4 1.0 N A:VAL95 3.3 27.1 1.0 CB A:VAL95 3.5 28.2 1.0 CG1 A:VAL95 3.6 27.5 1.0 CD A:PRO94 3.6 26.0 1.0 N A:PRO94 3.9 26.1 1.0 CB A:LYS93 3.9 27.6 1.0 N C:ALA102 3.9 24.6 1.0 CA A:VAL95 4.0 27.4 1.0 CB C:ALA102 4.0 24.5 1.0 CB A:PRO94 4.1 26.1 1.0 CA C:ALA102 4.1 24.2 1.0 CG A:PRO94 4.2 27.8 1.0 C A:PRO94 4.3 26.0 1.0 CB C:GLU101 4.3 24.9 1.0 CA A:PRO94 4.3 26.6 1.0 CD A:LYS93 4.5 29.9 1.0 C A:LYS93 4.5 26.5 1.0 C C:GLU101 4.6 24.4 1.0 O A:GLY146 4.6 31.3 1.0 CG A:LYS93 4.6 28.8 1.0 CA A:LYS93 4.7 27.0 1.0 CG2 A:VAL95 4.8 27.1 1.0 O C:HOH358 4.9 25.8 1.0

Chlorine binding site 4 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl214 b:79.1 occ:1.00 CD A:ARG161 3.3 28.6 1.0 NH2 A:ARG161 3.6 38.2 1.0 NZ A:LYS162 3.7 35.4 1.0 CA A:PRO158 3.9 25.9 1.0 CB A:PRO158 3.9 26.1 1.0 O A:PRO158 4.1 24.5 1.0 NE A:ARG161 4.2 33.1 1.0 CG A:ARG161 4.3 26.5 1.0 CZ A:ARG161 4.3 36.3 1.0 CB A:ARG161 4.3 24.9 1.0 O A:HOH371 4.4 51.0 1.0 C A:PRO158 4.5 25.4 1.0 O A:HOH296 4.6 43.3 1.0 CG A:LYS162 4.6 28.2 1.0 CE A:LYS162 4.8 31.9 1.0

Chlorine binding site 5 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl215 b:30.4 occ:1.00 ZN A:ZN219 2.2 32.6 1.0 NE2 A:HIS170 3.7 24.1 1.0 CD2 A:HIS170 3.8 23.5 1.0 OD2 A:ASP206 3.8 36.2 1.0 OD1 A:ASP206 3.9 27.5 1.0 CG A:ASP206 4.0 30.9 1.0 O A:HOH293 4.9 35.1 1.0 CE1 A:HIS170 5.0 24.0 1.0

Chlorine binding site 6 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl216 b:48.8 occ:1.00 ND1 A:HIS169 3.1 34.1 1.0 N A:LEU128 3.2 25.3 1.0 O A:LEU128 3.5 24.9 1.0 CB A:LYS127 3.5 27.8 1.0 CA A:LYS127 3.7 27.1 1.0 CA A:HIS169 3.8 27.4 1.0 CG A:LYS127 3.9 29.8 1.0 C A:LYS127 3.9 26.4 1.0 CG A:HIS169 4.0 30.1 1.0 CE1 A:HIS169 4.0 34.3 1.0 O A:GLY168 4.1 28.2 1.0 CB A:HIS169 4.1 28.6 1.0 CA A:LEU128 4.2 25.8 1.0 ND1 A:HIS170 4.2 24.6 1.0 C A:LEU128 4.2 24.7 1.0 N A:HIS170 4.4 27.0 1.0 CB A:LEU128 4.6 26.0 1.0 C A:HIS169 4.6 26.9 1.0 CD A:LYS127 4.8 30.8 1.0 N A:HIS169 4.9 27.8 1.0 C A:GLY168 4.9 27.8 1.0 CE1 A:HIS170 4.9 24.0 1.0

Chlorine binding site 7 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl217 b:46.3 occ:1.00 O B:HOH263 2.9 39.1 1.0 N A:ASP56 3.1 30.5 1.0 O A:HOH315 3.2 42.7 1.0 CD2 B:HIS58 3.3 34.2 1.0 O B:HOH305 3.3 54.8 1.0 O B:HOH308 3.6 38.6 1.0 NE2 B:HIS58 3.6 36.1 1.0 CB A:ASP56 3.8 32.0 1.0 CA A:TYR55 3.9 30.2 1.0 CG A:ASP56 3.9 34.1 1.0 C A:TYR55 4.0 30.2 1.0 O B:HOH257 4.0 31.8 1.0 O B:ASP56 4.0 29.2 1.0 OD2 A:ASP56 4.0 37.6 1.0 CA A:ASP56 4.0 31.1 1.0 CB B:ASP56 4.2 30.0 1.0 C B:ASP56 4.4 29.6 1.0 OD1 A:ASP56 4.4 36.8 1.0 O A:HOH254 4.4 25.3 1.0 CB A:TYR55 4.4 30.4 1.0 CG B:HIS58 4.5 31.7 1.0 O A:CYS54 4.5 30.1 1.0 CD1 A:TYR55 4.5 31.6 1.0 O A:ASP56 4.5 30.4 1.0 N B:ASP57 4.8 29.4 1.0 C A:ASP56 4.8 31.0 1.0 CE1 B:HIS58 4.9 37.3 1.0 CA B:ASP57 4.9 28.6 1.0 N B:HIS58 4.9 28.1 1.0 CA B:ASP56 5.0 29.8 1.0

Chlorine binding site 8 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl218 b:45.3 occ:1.00 N C:ASP56 3.2 28.5 1.0 O A:HOH320 3.2 39.6 1.0 CD2 A:HIS58 3.3 34.5 1.0 O C:HOH506 3.6 43.2 1.0 CA C:TYR55 3.7 28.4 1.0 NE2 A:HIS58 3.7 35.6 1.0 O A:HOH315 3.9 42.7 1.0 CB C:ASP56 4.0 29.4 1.0 CG C:ASP56 4.0 31.6 1.0 C C:TYR55 4.0 28.6 1.0 O A:ASP56 4.0 30.4 1.0 OD2 C:ASP56 4.1 35.2 1.0 CB A:ASP56 4.2 32.0 1.0 CA C:ASP56 4.2 29.2 1.0 O C:CYS54 4.2 29.9 1.0 CD1 C:TYR55 4.2 27.3 1.0 C A:ASP56 4.3 31.0 1.0 CB C:TYR55 4.3 27.5 1.0 CG A:HIS58 4.3 31.6 1.0 O B:HOH257 4.3 31.8 1.0 N A:HIS58 4.4 28.2 1.0 OD1 C:ASP56 4.4 32.9 1.0 CA A:ASP57 4.5 29.9 1.0 N A:ASP57 4.5 30.6 1.0 O C:ASP56 4.7 29.4 1.0 O C:HOH362 4.7 23.3 1.0 CG C:TYR55 4.8 26.8 1.0 CE1 A:HIS58 4.8 35.7 1.0 N C:TYR55 4.8 28.0 1.0 CA A:ASP56 4.9 31.1 1.0 CB A:HIS58 4.9 29.3 1.0 C C:ASP56 4.9 29.3 1.0 C A:ASP57 5.0 29.2 1.0 C C:CYS54 5.0 28.8 1.0

Chlorine binding site 9 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl211 b:41.2 occ:1.00 O A:HOH299 3.0 37.6 1.0 O B:HOH327 3.1 44.6 1.0 N B:VAL95 3.2 26.4 1.0 CB B:VAL95 3.6 27.0 1.0 O A:HOH368 3.6 44.6 1.0 CG1 B:VAL95 3.6 25.8 1.0 CD B:PRO94 3.7 27.3 1.0 N B:PRO94 3.9 26.8 1.0 CA B:VAL95 3.9 26.3 1.0 CB B:PRO94 4.0 27.0 1.0 CB B:LYS93 4.1 27.6 1.0 CB A:ALA102 4.1 26.9 1.0 C B:PRO94 4.1 26.2 1.0 N A:ALA102 4.2 28.1 1.0 CA B:PRO94 4.2 26.6 1.0 CG B:PRO94 4.3 27.6 1.0 CA A:ALA102 4.3 27.2 1.0 CB A:GLU101 4.3 30.1 1.0 C B:LYS93 4.5 26.6 1.0 O B:GLY146 4.5 33.7 1.0 CD B:LYS93 4.7 29.3 1.0 CG B:LYS93 4.7 30.1 1.0 C A:GLU101 4.7 29.0 1.0 CA B:LYS93 4.8 27.0 1.0 CG2 B:VAL95 5.0 28.3 1.0

Chlorine binding site 10 out of 22 in the The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl212 b:49.2 occ:1.00 NZ B:LYS127 3.1 32.8 1.0 O B:HOH304 3.3 38.5 1.0 O B:HOH317 3.6 44.0 1.0 NZ B:LYS2 3.6 38.9 1.0 CE B:LYS2 3.6 38.3 1.0 CA B:LEU208 3.9 28.9 1.0 C B:LEU208 3.9 28.6 1.0 CE B:LYS127 4.0 30.1 1.0 CB B:ASP81 4.0 24.5 1.0 CD2 B:LEU208 4.1 24.7 1.0 OD1 B:ASP81 4.1 29.7 1.0 CD B:LYS2 4.2 36.8 1.0 CD B:LYS127 4.3 28.6 1.0 CG B:ASP81 4.4 26.9 1.0 CB B:LEU208 4.5 28.1 1.0 O B:ASP81 4.6 22.3 1.0 O B:ILE207 4.7 29.1 1.0 CA B:ASP81 4.8 24.5 1.0 O B:HOH370 4.9 52.8 1.0 O B:HOH335 4.9 57.3 1.0 CG B:LEU208 5.0 27.9 1.0

M.E.Cuff, X.Xu, H.Zheng, T.A.Binkowski, A.Edwards, A.Savchenko, A.Joachimiak. The Structure of A Putative Arylesterase From Agrobacterium Tumefaciens Str. C58 To Be Published.