Chlorine in PDB 7x2x: Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene

The structure of Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene, PDB code: 7x2x was solved by J.Zhou, J.Lu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.93 / 1.58
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.616, 78.616, 163.064, 90, 90, 90
R / Rfree (%)	16.4 / 18.9

The structure of Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene also contains other interesting chemical elements:

Calcium

(Ca)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene (pdb code 7x2x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene, PDB code: 7x2x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene


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 Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl413 b:33.5 occ:1.00 O A:HOH939 2.8 45.4 1.0 N A:ARG192 3.1 22.1 1.0 O A:HOH896 3.2 31.4 1.0 O A:HOH673 3.3 36.2 1.0 CA A:ALA191 3.6 18.8 1.0 C A:ALA191 3.9 20.4 1.0 CB A:ALA191 3.9 20.1 1.0 CG A:ARG192 4.1 21.5 1.0 CB A:ARG192 4.1 22.4 1.0 CA A:ARG192 4.2 21.2 1.0 CD1 A:LEU178 4.2 21.9 1.0 CE1 A:HIS155 4.7 22.3 1.0 O A:ARG192 4.7 22.6 1.0 O A:HOH937 4.8 34.0 1.0 O A:HOH929 4.8 49.2 1.0 O A:PRO190 4.8 24.1 1.0 CD2 A:LEU178 4.8 24.9 1.0 C8 B:NAG2 4.9 37.2 1.0 N A:ALA191 4.9 19.8 1.0 C A:ARG192 5.0 19.5 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene


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 Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl414 b:64.9 occ:1.00 O2 A:EDO405 3.4 27.3 1.0 O A:VAL85 3.5 24.3 1.0 C A:VAL85 4.1 21.5 1.0 C2 A:EDO405 4.2 32.4 1.0 CD2 A:LEU84 4.2 28.7 1.0 CG A:LEU84 4.3 24.1 1.0 O A:HOH752 4.4 43.1 1.0 O A:LEU84 4.4 28.0 1.0 CA A:TYR86 4.4 20.5 1.0 O A:HOH535 4.5 35.2 1.0 N A:TYR86 4.5 20.6 1.0 O1 A:EDO405 4.8 62.0 1.0 C A:LEU84 4.9 26.2 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene


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 Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl415 b:65.6 occ:1.00 O A:VAL267 3.7 34.6 1.0 O A:VAL266 3.8 35.2 1.0 O A:HOH551 3.9 32.5 1.0 C A:VAL267 4.0 34.5 1.0 CG1 A:VAL266 4.1 30.4 1.0 N A:ALA268 4.2 26.3 1.0 O A:HOH670 4.2 40.1 1.0 CA A:ALA268 4.2 26.4 1.0 C A:VAL266 4.5 33.6 1.0 CA A:GLY302 4.6 34.2 1.0 CA A:VAL267 4.7 32.6 1.0 C A:ALA268 4.8 27.6 1.0 N A:VAL267 4.8 33.2 1.0 CB A:VAL266 4.9 29.2 1.0 O A:GLN301 4.9 42.5 1.0 N A:PHE269 5.0 28.9 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene


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 Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl416 b:74.6 occ:1.00 CB A:ASP235 3.9 45.1 1.0 CE3 A:TRP165 4.0 33.6 1.0 CZ3 A:TRP165 4.1 36.8 1.0 CD2 A:TRP165 4.1 36.8 1.0 CH2 A:TRP165 4.3 33.9 1.0 CE2 A:TRP165 4.4 32.2 1.0 O A:HOH669 4.4 42.6 1.0 CZ2 A:TRP165 4.5 32.3 1.0 CA A:ASP235 4.7 38.4 1.0 CG A:TRP165 4.8 34.4 1.0 CG A:ASP235 4.9 46.8 1.0 O A:ILE252 5.0 35.0 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene


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 Hetero-Diels-Alderase PYCR1 in Complex with 10- Hydroxy-8E-Humulene within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl417 b:59.9 occ:1.00 N A:THR306 2.9 27.4 1.0 O A:HOH573 3.0 41.6 1.0 CA A:VAL305 3.6 28.5 1.0 OG1 A:THR306 3.7 33.6 1.0 C A:VAL305 3.7 27.6 1.0 CB A:THR306 3.8 30.9 1.0 CG1 A:VAL305 3.8 34.0 1.0 CA A:THR306 3.8 27.5 1.0 O A:THR306 4.1 32.9 1.0 CB A:VAL305 4.2 31.3 1.0 O A:VAL304 4.4 36.3 1.0 C A:THR306 4.4 28.8 1.0 N A:VAL305 4.7 32.3 1.0 CG2 A:VAL305 4.8 33.8 1.0 O A:HOH515 4.8 46.8 1.0 O A:VAL305 4.9 30.4 1.0

J.Zhou, J.Lu. Calcium-Dependent Glycosylated Enzyme in the Tandem Hetero-Diels-Alder Reaction To Be Published.