Chlorine in PDB 5roq: Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A

All present enzymatic activity of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A:
3.4.21.64;

The structure of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A, PDB code: 5roq was solved by G.M.A.Lima, V.Talibov, L.S.Benz, E.Jagudin, U.Mueller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.10 / 1.02
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.02, 68.02, 102.23, 90, 90, 90
R / Rfree (%)	15.3 / 16.1

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A (pdb code 5roq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A, PDB code: 5roq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:9.2 occ:0.61 CL A:47E1002 0.0 9.2 0.6 C6 A:47E1002 1.8 9.1 0.6 C7 A:47E1002 2.7 10.6 0.6 C5 A:47E1002 2.8 7.4 0.6 OG A:SER224 3.6 9.6 1.0 N A:LEU133 3.6 6.3 1.0 CA A:LEU133 3.6 6.9 1.0 CB A:ALA158 3.7 6.1 1.0 C A:LEU133 3.8 6.0 1.0 C A:SER132 3.8 6.1 1.0 ND2 A:ASN161 3.9 13.3 0.9 O A:SER132 3.9 8.4 1.0 C2 A:47E1002 4.0 11.0 0.6 C4 A:47E1002 4.0 8.6 0.6 O A:HOH1253 4.1 18.6 1.0 O A:HOH1390 4.2 28.6 1.0 O A:LEU133 4.2 7.1 1.0 N A:GLY134 4.2 7.2 1.0 OG1 A:THR223 4.2 6.4 1.0 O A:HOH1260 4.3 7.4 1.0 O A:HOH1353 4.4 18.7 1.0 C3 A:47E1002 4.5 9.8 0.6 CA A:SER132 4.7 5.9 1.0 N A:SER224 4.7 6.5 1.0 CA A:GLY160 4.7 6.8 1.0 CB A:SER224 4.8 8.9 1.0 CG A:ASN161 4.9 7.5 0.9 CA A:SER224 4.9 6.2 1.0 N A:GLY160 4.9 6.0 1.0

Chlorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pandda Analysis Group Deposition -- Proteinase K Changed State Model For Fragment Frag Xtal Screen A12A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:14.2 occ:0.33 CL A:47E1003 0.0 14.2 0.3 C6 A:47E1003 1.8 10.9 0.3 CE1 A:TYR104 2.2 12.9 0.7 C5 A:47E1003 2.8 10.9 0.3 C7 A:47E1003 2.8 12.3 0.3 CD1 A:TYR104 2.9 12.1 0.7 CZ A:TYR104 3.4 11.2 0.7 CD1 A:ILE107 3.6 9.6 1.0 O A:SER170 3.7 7.3 1.0 CA A:GLY134 3.8 7.3 1.0 OH A:TYR104 3.8 13.3 0.7 CD1 A:LEU133 3.9 11.4 1.0 C A:GLY134 4.0 7.7 1.0 CG1 A:VAL141 4.0 7.8 1.0 N A:GLY135 4.0 7.5 1.0 C4 A:47E1003 4.0 12.1 0.3 C2 A:47E1003 4.0 13.1 0.3 CG2 A:ILE107 4.1 9.3 1.0 CD A:PRO171 4.1 6.6 1.0 CG A:TYR104 4.2 10.9 0.7 N A:GLY134 4.4 7.2 1.0 CG2 A:VAL141 4.5 8.2 1.0 C A:SER170 4.5 6.2 1.0 C3 A:47E1003 4.6 12.9 0.3 CB A:ILE107 4.6 7.7 1.0 CE2 A:TYR104 4.6 11.8 0.7 CG1 A:ILE107 4.6 8.8 1.0 O A:GLY134 4.7 11.1 1.0 N A:PRO171 4.7 5.9 1.0 CB A:VAL141 4.9 7.5 1.0 CD2 A:TYR104 4.9 10.3 0.7 CA A:GLY135 4.9 9.2 1.0

G.M.A.Lima, E.Jagudin, V.Talibov, L.S.Benz, C.Marullo, T.Barthel, J.Wollenhaupt, M.S.Weiss, U.Mueller. Fragmaxapp: Crystallographic Fragment-Screening Data-Analysis and Project-Management System Acta Crystallogr.,Sect.D V. 77 2021.
ISSN: ESSN 1399-0047
DOI: 10.1107/S2059798321003818