Chlorine in PDB 5ral: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C, PDB code: 5ral 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)	88.85 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.600, 93.690, 93.434, 90.00, 108.03, 90.00
R / Rfree (%)	18.9 / 22.1

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C 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 XS039332C (pdb code 5ral). 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 XS039332C, PDB code: 5ral:
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 XS039332C


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 XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:26.9 occ:1.00 O A:HOH2211 3.1 62.7 1.0 O A:HOH2149 3.2 28.2 1.0 O A:HOH2260 3.2 43.6 1.0 O A:HOH2157 3.2 27.3 1.0 N A:GLU1513 3.4 24.6 1.0 C A:LEU1511 3.5 22.7 1.0 CB A:GLU1513 3.6 28.6 1.0 CA A:LEU1511 3.6 21.3 1.0 N A:PRO1512 3.7 23.8 1.0 CD A:PRO1512 3.7 25.5 1.0 CG A:GLU1513 3.8 36.7 1.0 CD1 A:LEU1511 3.9 21.9 1.0 O A:LEU1511 4.0 21.1 1.0 CA A:GLU1513 4.0 24.3 1.0 CB A:TRP1402 4.3 25.6 1.0 CB A:LEU1511 4.3 19.9 1.0 CD2 A:TYR1514 4.3 21.4 1.0 CG A:PRO1512 4.4 27.3 1.0 C A:PRO1512 4.5 24.2 1.0 N A:TYR1514 4.5 21.5 1.0 CA A:PRO1512 4.6 25.2 1.0 CE2 A:TYR1514 4.7 22.8 1.0 CG A:LEU1511 4.8 22.1 1.0 OE2 A:GLU1513 4.8 48.4 1.0 C A:GLU1513 4.8 23.1 1.0 CD A:GLU1513 4.8 52.1 1.0 N A:LEU1511 4.8 21.2 1.0 O A:HOH2005 4.9 34.6 1.0 CG A:TRP1402 4.9 25.8 1.0 CD1 A:TRP1402 5.0 28.1 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C


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 XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:39.9 occ:1.00 O A:HOH2032 3.1 43.9 1.0 NH1 A:ARG1501 3.3 35.4 1.0 CA A:MET1498 3.4 31.6 1.0 C A:MET1498 3.4 37.6 1.0 N A:THR1500 3.4 31.5 1.0 N A:ARG1501 3.5 30.9 1.0 O A:HOH2227 3.7 47.3 1.0 N A:PRO1499 3.7 39.0 1.0 O A:MET1498 3.8 33.2 1.0 CB A:THR1500 3.8 40.2 1.0 CB A:MET1498 3.8 32.4 1.0 CD A:ARG1501 3.9 39.4 1.0 CA A:THR1500 4.0 34.2 1.0 CD A:PRO1499 4.0 38.8 1.0 CG A:ARG1501 4.1 33.9 1.0 OG1 A:THR1500 4.1 39.9 1.0 CB A:ARG1501 4.2 32.0 1.0 C A:THR1500 4.2 35.2 1.0 CZ A:ARG1501 4.3 34.9 1.0 C A:PRO1499 4.4 34.9 1.0 NE A:ARG1501 4.5 37.5 1.0 CA A:ARG1501 4.5 31.2 1.0 CA A:PRO1499 4.6 35.7 1.0 CG A:MET1498 4.6 35.0 1.0 CG A:PRO1499 4.6 38.2 1.0 O A:MET1497 4.7 33.9 1.0 N A:MET1498 4.7 33.0 1.0 OE1 A:GLU1437 4.9 31.4 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C


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 XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:37.5 occ:1.00 N A:ASN1558 3.2 23.3 1.0 O A:HOH1979 3.5 59.1 1.0 OE1 A:GLN1650 3.5 40.2 1.0 O A:HOH2182 3.6 50.6 1.0 NZ A:LYS1484 3.6 33.8 1.0 CA A:THR1557 3.8 22.0 1.0 CB A:ASN1558 3.9 25.1 1.0 CG A:GLN1650 4.0 30.6 1.0 C A:THR1557 4.0 22.6 1.0 CG2 A:THR1557 4.1 22.5 1.0 CA A:ASN1558 4.1 23.5 1.0 CD A:GLN1650 4.2 36.0 1.0 CG A:ASN1558 4.2 30.0 1.0 O A:HOH2255 4.3 55.2 1.0 O A:GLN1650 4.4 31.5 1.0 ND2 A:ASN1558 4.4 33.9 1.0 O A:THR1556 4.4 23.3 1.0 CB A:THR1557 4.4 22.0 1.0 O A:ASN1558 4.8 23.4 1.0 N A:THR1557 4.8 22.7 1.0 OD1 A:ASN1558 4.9 26.9 1.0 OG1 A:THR1557 4.9 24.8 1.0 C A:ASN1558 4.9 21.3 1.0 CE A:LYS1484 5.0 36.8 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C


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 XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:57.5 occ:1.00 NE2 A:HIS1712 2.9 30.7 1.0 O A:HOH2239 2.9 35.7 1.0 O A:HOH2124 3.0 25.3 1.0 O A:HOH2104 3.1 41.2 1.0 CD2 A:HIS1709 3.8 26.5 1.0 CD2 A:HIS1712 3.8 31.7 1.0 CE1 A:HIS1712 3.8 29.1 1.0 O A:HOH2178 4.2 49.7 1.0 O A:HOH2097 4.2 60.9 1.0 NE2 A:HIS1709 4.3 25.1 1.0 O A:HOH2165 4.5 21.7 1.0 CG A:HIS1709 4.6 22.1 1.0 O A:HOH2021 4.6 20.3 1.0 CB A:ALA1619 4.8 22.1 1.0 O A:GLU1708 4.9 23.3 1.0 CA A:GLY1412 4.9 22.9 1.0 ND1 A:HIS1712 4.9 31.9 1.0 CG A:HIS1712 5.0 28.5 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with XS039332C


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 XS039332C within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:38.7 occ:1.00 OG1 B:THR1500 2.9 58.4 1.0 NH1 B:ARG1501 3.2 35.1 1.0 CA B:MET1498 3.3 36.5 1.0 C B:MET1498 3.3 39.1 1.0 N B:THR1500 3.5 36.6 1.0 N B:ARG1501 3.5 34.2 1.0 N B:PRO1499 3.7 37.4 1.0 O B:MET1498 3.8 33.1 1.0 CB B:MET1498 3.8 37.2 1.0 CB B:THR1500 3.9 42.1 1.0 CG B:ARG1501 3.9 35.5 1.0 CD B:PRO1499 4.0 40.0 1.0 CD B:ARG1501 4.0 36.0 1.0 CA B:THR1500 4.0 37.2 1.0 CG2 B:THR1500 4.2 40.6 1.0 CB B:ARG1501 4.2 30.8 1.0 C B:THR1500 4.3 33.6 1.0 CZ B:ARG1501 4.3 36.7 1.0 C B:PRO1499 4.4 36.8 1.0 CG B:MET1498 4.5 38.5 1.0 CA B:ARG1501 4.5 32.2 1.0 NE B:ARG1501 4.6 37.1 1.0 CA B:PRO1499 4.6 39.6 1.0 N B:MET1498 4.6 35.4 1.0 O B:MET1497 4.7 35.4 1.0 OE1 B:GLU1437 4.8 35.0 1.0 CG B:PRO1499 4.8 40.3 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.