Chlorine in PDB 5ij7: Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor

All present enzymatic activity of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor:
2.1.1.43;

The structure of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor, PDB code: 5ij7 was solved by K.S.Gajiwala, A.Brooun, Y.-L.Deng, W.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	91.15 / 2.62
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	69.575, 115.042, 153.033, 90.00, 102.53, 90.00
R / Rfree (%)	19.1 / 23.8

The structure of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor also contains other interesting chemical elements:

Zinc

(Zn)

14 atoms

The binding sites of Chlorine atom in the Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor (pdb code 5ij7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor, PDB code: 5ij7:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9001 b:53.7 occ:1.00 CL7 A:6BN9001 0.0 53.7 1.0 C6 A:6BN9001 1.7 52.0 1.0 C1 A:6BN9001 2.7 52.5 1.0 C5 A:6BN9001 2.7 48.7 1.0 O25 A:6BN9001 2.8 52.2 1.0 O23 A:6BN9001 3.0 54.7 1.0 C8 A:6BN9001 3.1 50.9 1.0 CG2 A:THR678 3.9 37.2 1.0 CB A:TYR111 3.9 47.1 1.0 O A:THR678 4.0 48.6 1.0 C2 A:6BN9001 4.0 54.3 1.0 C4 A:6BN9001 4.0 50.4 1.0 C26 A:6BN9001 4.2 55.0 1.0 CE2 A:PHE665 4.3 41.1 1.0 N9 A:6BN9001 4.3 46.9 1.0 CD2 A:TYR111 4.4 51.0 1.0 C3 A:6BN9001 4.5 55.4 1.0 CD2 A:PHE665 4.5 38.9 1.0 CG A:TYR111 4.5 49.2 1.0 C21 A:6BN9001 4.6 36.0 1.0 NH2 A:ARG685 4.7 66.9 1.0 CA A:THR678 4.7 42.5 1.0 C31 A:6BN9001 4.7 58.3 1.0 C A:THR678 4.7 47.6 1.0 N A:TYR111 4.7 46.8 1.0 CB A:THR678 4.8 46.5 1.0 C27 A:6BN9001 4.8 51.5 1.0 NH1 A:ARG685 4.8 44.0 1.0 CA A:TYR111 4.8 46.5 1.0 C22 A:6BN9001 5.0 34.7 1.0

Chlorine binding site 2 out of 4 in the Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9001 b:57.5 occ:1.00 CL A:6BN9001 0.0 57.5 1.0 C3 A:6BN9001 1.7 55.4 1.0 C2 A:6BN9001 2.7 54.3 1.0 C4 A:6BN9001 2.7 50.4 1.0 C11 A:6BN9001 3.1 45.9 1.0 O A:TYR661 3.7 61.7 1.0 C1 A:6BN9001 4.0 52.5 1.0 CB A:TYR661 4.0 55.6 1.0 C5 A:6BN9001 4.0 48.7 1.0 CD1 A:TYR661 4.0 57.1 1.0 CE2 A:TYR111 4.2 52.0 1.0 CG2 A:ILE109 4.3 49.0 1.0 C10 A:6BN9001 4.5 43.3 1.0 CG A:TYR661 4.5 55.2 1.0 C6 A:6BN9001 4.5 52.0 1.0 C A:TYR661 4.6 61.4 1.0 CA A:TYR661 4.7 55.6 1.0 CB A:CYS663 4.8 54.8 1.0 CD2 A:TYR111 4.8 51.0 1.0

Chlorine binding site 3 out of 4 in the Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl9001 b:58.7 occ:1.00 CL7 B:6BN9001 0.0 58.7 1.0 C6 B:6BN9001 1.7 57.4 1.0 C1 B:6BN9001 2.7 59.3 1.0 C5 B:6BN9001 2.7 55.6 1.0 O25 B:6BN9001 2.8 63.4 1.0 O23 B:6BN9001 3.0 55.7 1.0 C8 B:6BN9001 3.1 54.7 1.0 CG2 B:THR678 3.8 43.8 1.0 CB B:TYR111 3.9 47.8 1.0 C2 B:6BN9001 4.0 58.0 1.0 O B:THR678 4.0 53.3 1.0 C4 B:6BN9001 4.0 56.2 1.0 C26 B:6BN9001 4.2 65.4 1.0 CE2 B:PHE665 4.3 55.6 1.0 N9 B:6BN9001 4.3 51.9 1.0 CD2 B:TYR111 4.4 51.3 1.0 C3 B:6BN9001 4.5 58.3 1.0 CD2 B:PHE665 4.5 53.1 1.0 CG B:TYR111 4.5 50.8 1.0 C21 B:6BN9001 4.6 33.3 1.0 CA B:THR678 4.6 48.9 1.0 C31 B:6BN9001 4.7 64.4 1.0 C B:THR678 4.7 52.9 1.0 N B:TYR111 4.7 46.9 1.0 NH2 B:ARG685 4.7 75.2 1.0 CB B:THR678 4.8 49.8 1.0 C27 B:6BN9001 4.8 66.0 1.0 CA B:TYR111 4.8 45.9 1.0 NH1 B:ARG685 4.9 48.0 1.0 C22 B:6BN9001 5.0 31.1 1.0

Chlorine binding site 4 out of 4 in the Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl9001 b:56.4 occ:1.00 CL B:6BN9001 0.0 56.4 1.0 C3 B:6BN9001 1.7 58.3 1.0 C2 B:6BN9001 2.7 58.0 1.0 C4 B:6BN9001 2.7 56.2 1.0 C11 B:6BN9001 3.1 52.2 1.0 O B:TYR661 3.7 65.5 1.0 C1 B:6BN9001 3.9 59.3 1.0 CB B:TYR661 4.0 61.9 1.0 CD1 B:TYR661 4.0 64.2 1.0 C5 B:6BN9001 4.0 55.6 1.0 CE2 B:TYR111 4.2 52.4 1.0 CG2 B:ILE109 4.3 50.4 1.0 CG B:TYR661 4.4 63.4 1.0 C6 B:6BN9001 4.5 57.4 1.0 C10 B:6BN9001 4.5 50.4 1.0 C B:TYR661 4.6 66.8 1.0 CA B:TYR661 4.7 61.4 1.0 CB B:CYS663 4.8 66.7 1.0 CD2 B:TYR111 4.8 51.3 1.0

A.Brooun, K.S.Gajiwala, Y.L.Deng, W.Liu, B.Bolanos, P.Bingham, Y.A.He, W.Diehl, N.Grable, P.P.Kung, S.Sutton, K.A.Maegley, X.Yu, A.E.Stewart. Polycomb Repressive Complex 2 Structure with Inhibitor Reveals A Mechanism of Activation and Drug Resistance. Nat Commun V. 7 11384 2016.
ISSN: ESSN 2041-1723
PubMed: 27122193
DOI: 10.1038/NCOMMS11384