Chlorine in PDB 5rau: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B, PDB code: 5rau was solved by M.Snee, R.Nowak, C.Johansson, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.01 / 1.73
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.680, 93.800, 93.220, 90.00, 107.70, 90.00
R / Rfree (%)	17.7 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B (pdb code 5rau). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B, PDB code: 5rau:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B


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 -- Crystal Structure of JMJD1B in Complex with DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:21.9 occ:1.00 O A:HOH2139 3.2 23.0 1.0 O A:HOH2180 3.2 53.5 1.0 O A:HOH1970 3.3 20.4 1.0 O A:HOH2252 3.3 40.6 1.0 N A:GLU1513 3.4 21.2 1.0 C A:LEU1511 3.5 19.2 1.0 CA A:LEU1511 3.6 18.8 1.0 CB A:GLU1513 3.7 24.6 1.0 N A:PRO1512 3.7 21.2 1.0 CD A:PRO1512 3.7 21.4 1.0 CG A:GLU1513 3.8 29.8 1.0 CD1 A:LEU1511 3.9 19.3 1.0 O A:LEU1511 4.0 17.3 1.0 CA A:GLU1513 4.1 21.1 1.0 CB A:LEU1511 4.3 18.8 1.0 CB A:TRP1402 4.3 20.9 1.0 CD2 A:TYR1514 4.4 16.6 1.0 CG A:PRO1512 4.4 24.1 1.0 C A:PRO1512 4.5 22.1 1.0 OE2 A:GLU1513 4.5 35.8 1.0 N A:TYR1514 4.6 18.8 1.0 CD A:GLU1513 4.6 39.8 1.0 CA A:PRO1512 4.6 21.2 1.0 O A:HOH2003 4.7 32.1 1.0 CG A:LEU1511 4.7 20.0 1.0 N A:LEU1511 4.8 17.7 1.0 CE2 A:TYR1514 4.8 18.5 1.0 C A:GLU1513 4.9 20.0 1.0 CG A:TRP1402 5.0 21.3 1.0 CD1 A:TRP1402 5.0 22.8 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B


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 -- Crystal Structure of JMJD1B in Complex with DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:37.3 occ:1.00 O A:HOH2113 3.0 45.5 1.0 NH1 A:ARG1501 3.3 34.7 1.0 C A:MET1498 3.3 34.9 1.0 CA A:MET1498 3.3 30.8 1.0 N A:THR1500 3.4 27.8 1.0 N A:PRO1499 3.6 35.8 1.0 CD A:ARG1501 3.6 37.0 1.0 N A:ARG1501 3.6 29.5 1.0 CB A:THR1500 3.6 39.5 1.0 O A:MET1498 3.7 32.4 1.0 CB A:MET1498 3.8 30.7 1.0 CD A:PRO1499 3.8 35.1 1.0 CA A:THR1500 3.9 29.4 1.0 O A:HOH2213 3.9 47.5 1.0 OG1 A:THR1500 4.1 36.2 1.0 C A:THR1500 4.2 32.1 1.0 C A:PRO1499 4.3 28.8 1.0 CZ A:ARG1501 4.3 35.7 1.0 CB A:ARG1501 4.4 28.8 1.0 NE A:ARG1501 4.4 35.0 1.0 CA A:PRO1499 4.5 30.4 1.0 CG A:ARG1501 4.6 34.9 1.0 N A:MET1498 4.6 28.7 1.0 CA A:ARG1501 4.6 27.3 1.0 CG A:MET1498 4.7 32.2 1.0 O A:MET1497 4.7 29.8 1.0 CG A:PRO1499 4.7 34.3 1.0 CG2 A:THR1500 4.9 38.1 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:40.7 occ:1.00 O A:HOH2207 3.1 48.3 1.0 N A:ASN1558 3.2 19.9 1.0 O A:HOH1918 3.4 58.7 1.0 NZ A:LYS1484 3.6 36.6 1.0 OE1 A:GLN1650 3.7 48.3 1.0 CA A:THR1557 3.7 19.8 1.0 CB A:ASN1558 3.9 21.7 1.0 C A:THR1557 3.9 21.4 1.0 CG A:GLN1650 4.0 34.5 1.0 CA A:ASN1558 4.1 20.1 1.0 CG A:ASN1558 4.2 24.8 1.0 CD A:GLN1650 4.3 41.6 1.0 CG2 A:THR1557 4.3 23.7 1.0 O A:THR1556 4.3 22.9 1.0 O A:HOH2273 4.3 48.8 1.0 ND2 A:ASN1558 4.4 25.4 1.0 O A:GLN1650 4.5 24.9 1.0 CB A:THR1557 4.5 22.9 1.0 O A:HOH2121 4.7 39.0 1.0 N A:THR1557 4.7 20.1 1.0 OD1 A:ASN1558 4.8 23.5 1.0 O A:ASN1558 4.8 18.8 1.0 OG1 A:THR1557 4.8 24.4 1.0 C A:THR1556 4.9 21.7 1.0 CE A:LYS1484 4.9 36.3 1.0 C A:ASN1558 5.0 18.4 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:48.5 occ:1.00 NE2 A:HIS1712 2.7 24.0 1.0 O A:HOH2233 2.9 30.1 1.0 O A:HOH2095 3.0 20.9 1.0 O A:HOH2037 3.2 38.9 1.0 CE1 A:HIS1712 3.6 21.7 1.0 CD2 A:HIS1712 3.7 25.3 1.0 CD2 A:HIS1709 3.9 23.2 1.0 O A:HOH2173 4.3 56.7 1.0 O A:HOH2169 4.5 19.3 1.0 NE2 A:HIS1709 4.5 22.1 1.0 O A:HOH2020 4.6 17.6 1.0 CG A:HIS1709 4.7 19.0 1.0 CB A:ALA1619 4.7 21.2 1.0 ND1 A:HIS1712 4.8 24.2 1.0 CG A:HIS1712 4.9 24.2 1.0 O A:HOH2216 4.9 33.1 1.0 O A:ALA1685 4.9 17.7 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with DA000165B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:41.3 occ:1.00 OG1 B:THR1500 2.8 46.9 1.0 CA B:MET1498 3.3 34.3 1.0 NH1 B:ARG1501 3.3 38.5 1.0 C B:MET1498 3.3 34.4 1.0 N B:THR1500 3.4 32.9 1.0 CD B:ARG1501 3.5 37.6 1.0 N B:PRO1499 3.6 33.1 1.0 N B:ARG1501 3.7 33.9 1.0 CD B:PRO1499 3.8 36.7 1.0 O B:MET1498 3.8 31.3 1.0 CB B:THR1500 3.8 38.1 1.0 CB B:MET1498 3.9 34.3 1.0 CA B:THR1500 4.0 35.9 1.0 CG2 B:THR1500 4.2 36.6 1.0 CZ B:ARG1501 4.3 36.5 1.0 C B:PRO1499 4.4 35.2 1.0 C B:THR1500 4.4 34.6 1.0 NE B:ARG1501 4.4 39.5 1.0 O B:MET1497 4.5 34.4 1.0 CA B:PRO1499 4.5 35.8 1.0 CB B:ARG1501 4.5 32.0 1.0 CG B:MET1498 4.6 37.6 1.0 CG B:ARG1501 4.6 36.4 1.0 N B:MET1498 4.6 31.9 1.0 CG B:PRO1499 4.6 39.9 1.0 CA B:ARG1501 4.8 33.2 1.0 OE1 B:GLU1437 4.8 31.7 1.0 CZ B:PHE1438 5.0 34.3 1.0

M.Snee, R.Nowak, C.Johansson, N.A.Burgess-Brown, C.H.Arrowsmith, C.Bountra, A.M.Edwards, U.Oppermann. Pandda Analysis Group Deposition of Human JMJD1B Screened Against the Dspl Fragment Library To Be Published.