Chlorine in PDB 5kh6: SETDB1 in Complex with A Fragment Candidate

All present enzymatic activity of SETDB1 in Complex with A Fragment Candidate:
2.1.1.43;

The structure of SETDB1 in Complex with A Fragment Candidate, PDB code: 5kh6 was solved by J.R.Walker, R.J.Harding, P.Mader, E.Dobrovetsky, A.Dong, P.Collins, N.Pearce, J.Brandao-Neto, A.Douangamath, F.Von Delft, P.J.Brown, M.Schapira, C.H.Arrowsmith, A.M.Edwards, V.Santhakumar, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.69 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.760, 63.810, 70.310, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 23.5

The binding sites of Chlorine atom in the SETDB1 in Complex with A Fragment Candidate (pdb code 5kh6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the SETDB1 in Complex with A Fragment Candidate, PDB code: 5kh6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the SETDB1 in Complex with A Fragment Candidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of SETDB1 in Complex with A Fragment Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:56.5 occ:1.00 NH2 A:ARG209 3.0 51.0 0.5 NH2 A:ARG209 3.0 50.1 0.5 NH1 A:ARG209 3.5 36.0 0.5 CZ A:ARG209 3.7 58.3 0.5 CZ A:ARG209 4.1 57.8 0.5 NE A:ARG209 4.5 51.4 0.5 NE A:ARG209 5.0 49.4 0.5

Chlorine binding site 2 out of 4 in the SETDB1 in Complex with A Fragment Candidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of SETDB1 in Complex with A Fragment Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl510 b:62.7 occ:1.00 N A:LYS318 3.2 20.8 1.0 O1 A:EDO514 3.6 61.0 1.0 CB A:LYS318 3.7 22.9 1.0 O1 A:SO4508 3.8 96.7 1.0 CA A:LEU317 3.9 20.2 1.0 C1 A:EDO514 3.9 60.3 1.0 O A:HOH672 4.0 24.7 1.0 C A:LEU317 4.0 22.9 1.0 CA A:LYS318 4.1 21.2 1.0 CD2 A:LEU317 4.1 31.1 1.0 O3 A:SO4508 4.2 95.7 1.0 CB A:LEU317 4.3 20.7 1.0 S A:SO4508 4.5 96.3 1.0 CG A:LEU317 4.8 25.8 1.0 O A:PRO316 5.0 20.4 1.0

Chlorine binding site 3 out of 4 in the SETDB1 in Complex with A Fragment Candidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of SETDB1 in Complex with A Fragment Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:49.4 occ:1.00 ND1 A:HIS246 2.9 25.2 1.0 OG A:SER243 3.1 32.6 0.7 O A:HOH721 3.1 46.9 1.0 N A:SER243 3.1 22.7 0.7 N A:SER243 3.1 21.8 0.3 O A:HOH665 3.7 55.0 1.0 CA A:LEU242 3.7 20.4 1.0 OG A:SER243 3.8 31.4 0.3 CE1 A:HIS246 3.8 25.4 1.0 CD2 A:LEU242 3.9 27.4 1.0 CB A:SER243 3.9 25.0 0.3 CG A:HIS246 3.9 21.9 1.0 CB A:SER243 3.9 26.2 0.7 C A:LEU242 3.9 25.1 1.0 O2 A:EDO503 4.0 44.0 1.0 CB A:HIS246 4.1 18.0 1.0 CA A:SER243 4.1 21.1 0.3 CA A:SER243 4.1 21.9 0.7 CB A:LEU242 4.2 20.4 1.0 O A:LEU241 4.5 27.5 1.0 CG A:LEU242 4.7 25.8 1.0 NZ A:LYS229 4.8 76.5 1.0 O A:SER243 4.8 19.8 0.7 O A:SER243 4.9 21.2 0.3 N A:LEU242 4.9 21.5 1.0 NE2 A:HIS246 5.0 24.8 1.0 C A:SER243 5.0 22.7 0.7

Chlorine binding site 4 out of 4 in the SETDB1 in Complex with A Fragment Candidate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of SETDB1 in Complex with A Fragment Candidate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:0.3 occ:1.00 N A:GLY225 3.5 55.6 1.0 O A:HOH614 3.9 51.2 1.0 CA A:GLY225 4.1 56.7 1.0 OG1 A:THR223 4.4 40.7 1.0 O A:THR223 4.4 46.4 1.0 C A:VAL224 4.4 57.6 1.0 N A:GLU190 4.5 29.7 1.0 CA A:VAL224 4.5 51.3 1.0 CG A:GLU190 4.5 48.4 1.0 OE2 A:GLU190 4.8 70.9 1.0 C A:THR223 4.8 45.6 1.0 N A:VAL224 4.9 47.0 1.0

J.R.Walker, R.J.Harding, P.Mader, E.Dobrovetsky, A.Dong, P.Collins, N.Pearce, J.Brandao-Neto, A.Douangamath, F.Von Delft, P.J.Brown, M.Schapira, C.H.Arrowsmith, A.M.Edwards, V.Santhakumar, Structural Genomics Consortium (Sgc). SETDB1 in Complex with A Fragment Candidate To Be Published.