Chlorine in PDB 5vpj: The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora.

The structure of The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora., PDB code: 5vpj was solved by K.Tan, G.Joachimiak, M.Endres, G.N.Phillips Jr., A.Joachmiak, Midwestcenter For Structural Genomics (Mcsg), Enzyme Discovery For Naturalproduct Biosynthesis (Natpro), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.68 / 2.35
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	105.680, 96.358, 114.160, 90.00, 99.16, 90.00
R / Rfree (%)	18.6 / 22.7

The binding sites of Chlorine atom in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. (pdb code 5vpj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora., PDB code: 5vpj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:84.4 occ:1.00 O B:THR58 3.8 33.3 1.0 CG A:PHE65 3.9 24.2 1.0 O A:HOH309 4.0 28.1 1.0 CD1 A:PHE65 4.0 23.1 1.0 CB A:PHE65 4.1 26.6 1.0 CG1 B:VAL57 4.2 52.8 1.0 O A:HOH301 4.2 35.0 1.0 ND2 A:ASN21 4.3 55.9 1.0 N B:THR58 4.4 26.8 1.0 O A:VAL22 4.4 18.3 1.0 CB A:PHE24 4.4 21.0 1.0 CB B:THR58 4.4 31.3 1.0 CD2 A:PHE65 4.5 23.7 1.0 O A:HOH328 4.5 24.8 1.0 CE1 A:PHE65 4.6 29.4 1.0 C B:THR58 4.7 26.5 1.0 CE1 A:TYR27 4.7 14.2 1.0 CA B:THR58 4.7 33.6 1.0 CA A:PHE24 4.8 22.0 1.0

Chlorine binding site 2 out of 5 in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl201 b:85.7 occ:1.00 O H:THR58 3.5 46.7 1.0 ND2 G:ASN21 3.6 62.3 1.0 O G:HOH317 3.7 37.9 1.0 O G:VAL22 4.0 35.0 1.0 CG G:PHE65 4.2 34.3 1.0 CD1 G:PHE65 4.2 38.3 1.0 O H:HOH314 4.3 29.1 1.0 CG1 H:VAL57 4.3 42.1 1.0 CB G:PHE65 4.3 30.9 1.0 CB H:THR58 4.4 43.8 1.0 N H:THR58 4.5 53.5 1.0 C H:THR58 4.5 40.3 1.0 CB G:PHE24 4.6 26.6 1.0 CA H:THR58 4.7 40.4 1.0 CD2 G:PHE65 4.7 32.9 1.0 CA G:PHE24 4.7 30.5 1.0 CE1 G:PHE65 4.7 42.6 1.0 CE1 G:TYR27 4.8 33.9 1.0 N G:PHE24 4.8 26.3 1.0 CG G:ASN21 4.8 52.3 1.0

Chlorine binding site 3 out of 5 in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl201 b:35.3 occ:0.69 O G:HOH319 3.0 55.0 1.0 N H:PHE24 3.4 17.2 1.0 CD1 H:PHE24 3.7 21.4 1.0 OG1 G:THR58 3.7 31.1 1.0 NH2 G:ARG35 3.7 43.7 1.0 CB H:PHE24 3.8 17.4 1.0 CD1 H:TYR23 3.9 25.2 1.0 CA H:TYR23 4.0 26.7 1.0 C H:TYR23 4.2 25.1 1.0 CA H:PHE24 4.2 24.8 1.0 CE1 H:TYR23 4.2 21.8 1.0 CG H:PHE24 4.2 22.5 1.0 O H:VAL22 4.4 35.8 1.0 ND2 H:ASN21 4.4 55.5 1.0 CG H:TYR23 4.4 25.0 1.0 CB G:THR58 4.4 23.8 1.0 O G:HOH328 4.5 48.4 1.0 CE1 H:PHE24 4.7 18.6 1.0 CB H:TYR23 4.8 28.8 1.0 CZ G:ARG35 4.9 44.7 1.0 OD1 H:ASN21 4.9 48.5 1.0 N H:TYR23 5.0 31.3 1.0 ND2 H:ASN17 5.0 32.4 1.0

Chlorine binding site 4 out of 5 in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl201 b:62.9 occ:1.00 N K:PHE24 3.5 38.4 1.0 OG1 L:THR58 3.6 46.7 1.0 NH2 L:ARG35 3.6 50.9 1.0 CD1 K:PHE24 3.8 38.6 1.0 CD1 K:TYR23 3.8 32.4 1.0 CA K:TYR23 4.0 42.6 1.0 CB K:PHE24 4.1 33.2 1.0 CE1 K:TYR23 4.1 38.0 1.0 CB L:THR58 4.3 44.8 1.0 C K:TYR23 4.3 39.3 1.0 CG K:TYR23 4.4 41.2 1.0 CA K:PHE24 4.4 33.9 1.0 CG K:PHE24 4.4 32.4 1.0 O K:VAL22 4.5 41.7 1.0 ND2 K:ASN21 4.7 68.8 1.0 N L:THR58 4.7 39.0 1.0 ND2 K:ASN17 4.8 55.9 1.0 CE1 K:PHE24 4.8 32.4 1.0 CB K:TYR23 4.8 39.4 1.0 CZ L:ARG35 4.8 42.8 1.0 OD1 K:ASN21 4.8 60.3 1.0 CZ K:TYR23 4.9 37.8 1.0 N K:TYR23 5.0 41.6 1.0

Chlorine binding site 5 out of 5 in the The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. within 5.0Å range: probe atom residue distance (Å) B Occ K:Cl202 b:73.2 occ:1.00 OG1 K:THR58 3.5 37.7 1.0 NH2 K:ARG35 3.6 57.0 1.0 N L:PHE24 3.6 33.7 1.0 CD1 L:TYR23 3.9 36.1 1.0 O K:HOH307 3.9 59.0 1.0 CD1 L:PHE24 3.9 32.2 1.0 CB L:PHE24 4.1 28.9 1.0 CA L:TYR23 4.1 34.9 1.0 ND2 L:ASN21 4.2 57.4 1.0 CE1 L:TYR23 4.2 38.9 1.0 CB K:THR58 4.3 44.1 1.0 C L:TYR23 4.4 32.0 1.0 CA L:PHE24 4.4 33.6 1.0 O L:VAL22 4.5 39.6 1.0 CG L:TYR23 4.5 42.5 1.0 CG L:PHE24 4.5 37.5 1.0 CZ K:ARG35 4.8 52.1 1.0 N K:THR58 4.9 52.2 1.0 CB L:TYR23 4.9 31.6 1.0 ND2 L:ASN17 4.9 45.4 1.0 CE1 L:PHE24 5.0 34.6 1.0 CZ L:TYR23 5.0 43.5 1.0

K.Tan, G.Joachimiak, M.Endres, G.N.Phillips Jr., A.Joachmiak. The Crystal Structure of A Thioesteras From Actinomadura Verrucosospora. To Be Published.