Chlorine in PDB 5rb7: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A, PDB code: 5rb7 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)	64.72 / 1.57
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.890, 93.770, 93.770, 90.00, 107.94, 90.00
R / Rfree (%)	19.3 / 21.7

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A 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 FM001648A (pdb code 5rb7). 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 FM001648A, PDB code: 5rb7:
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 FM001648A


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 FM001648A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:21.8 occ:1.00 O A:HOH2262 3.2 37.4 1.0 O A:HOH2156 3.3 22.3 1.0 O A:HOH2032 3.3 20.5 1.0 N A:GLU1513 3.4 17.6 1.0 O A:HOH2192 3.4 48.6 1.0 C A:LEU1511 3.5 18.2 1.0 CA A:LEU1511 3.6 17.0 1.0 CB A:GLU1513 3.6 22.1 1.0 N A:PRO1512 3.7 18.4 1.0 CD A:PRO1512 3.8 20.7 1.0 CG A:GLU1513 3.8 27.5 1.0 CD1 A:LEU1511 3.9 17.5 1.0 O A:LEU1511 4.0 16.1 1.0 CA A:GLU1513 4.1 19.5 1.0 CB A:LEU1511 4.2 16.8 1.0 CB A:TRP1402 4.3 20.3 1.0 CD2 A:TYR1514 4.4 15.1 1.0 CG A:PRO1512 4.4 22.4 1.0 C A:PRO1512 4.4 19.6 1.0 N A:TYR1514 4.5 17.3 1.0 CA A:PRO1512 4.6 19.9 1.0 OE2 A:GLU1513 4.6 33.2 1.0 CD A:GLU1513 4.7 35.8 1.0 CG A:LEU1511 4.7 16.6 1.0 N A:LEU1511 4.7 16.2 1.0 O A:HOH1963 4.8 31.3 1.0 CE2 A:TYR1514 4.8 17.2 1.0 C A:GLU1513 4.8 17.2 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A


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 FM001648A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:38.3 occ:1.00 O A:HOH2105 3.2 49.3 1.0 NH1 A:ARG1501 3.3 33.0 1.0 CA A:MET1498 3.3 32.0 1.0 C A:MET1498 3.3 34.0 1.0 N A:THR1500 3.4 27.3 1.0 CD A:ARG1501 3.5 34.4 1.0 N A:ARG1501 3.6 27.0 1.0 CB A:THR1500 3.6 37.8 1.0 CB A:MET1498 3.6 32.5 1.0 N A:PRO1499 3.7 33.1 1.0 O A:MET1498 3.8 30.1 1.0 CA A:THR1500 3.9 29.9 1.0 O A:HOH2217 4.0 48.1 1.0 CD A:PRO1499 4.0 34.8 1.0 OG1 A:THR1500 4.2 34.0 1.0 C A:THR1500 4.2 30.1 1.0 CZ A:ARG1501 4.3 33.1 1.0 NE A:ARG1501 4.3 33.0 1.0 C A:PRO1499 4.4 29.9 1.0 CB A:ARG1501 4.4 27.7 1.0 CG A:ARG1501 4.5 30.9 1.0 CA A:PRO1499 4.6 33.1 1.0 N A:MET1498 4.6 29.2 1.0 CA A:ARG1501 4.6 25.5 1.0 CG A:MET1498 4.7 33.9 1.0 CG A:PRO1499 4.7 34.2 1.0 O A:MET1497 4.7 30.1 1.0 CG2 A:THR1500 4.8 39.2 1.0 OE1 A:GLU1437 5.0 30.0 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A


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 FM001648A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:41.3 occ:1.00 N A:ASN1558 3.1 18.9 1.0 O A:HOH2234 3.4 46.7 1.0 NZ A:LYS1484 3.6 28.5 1.0 CA A:THR1557 3.7 19.2 1.0 OE1 A:GLN1650 3.8 46.0 1.0 CB A:ASN1558 3.8 19.8 1.0 C A:THR1557 3.8 17.9 1.0 CA A:ASN1558 4.0 19.6 1.0 CG A:GLN1650 4.1 33.3 1.0 CG A:ASN1558 4.1 23.0 1.0 CG2 A:THR1557 4.2 25.0 1.0 O A:THR1556 4.2 21.1 1.0 ND2 A:ASN1558 4.3 24.6 1.0 O A:HOH2269 4.3 45.2 1.0 CD A:GLN1650 4.4 38.8 1.0 O A:GLN1650 4.4 25.0 1.0 CB A:THR1557 4.5 25.5 1.0 OD1 A:ASN1558 4.7 21.5 1.0 N A:THR1557 4.7 19.9 1.0 O A:HOH2089 4.8 38.4 1.0 O A:ASN1558 4.8 18.1 1.0 C A:THR1556 4.9 21.0 1.0 C A:ASN1558 4.9 16.5 1.0 OG1 A:THR1557 4.9 24.2 1.0 CE A:LYS1484 5.0 29.6 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A


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 FM001648A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:40.5 occ:0.50 NE2 A:HIS1712 2.7 26.6 1.0 O A:HOH2107 2.9 19.9 1.0 CE1 A:HIS1712 3.5 22.4 1.0 O A:HOH2064 3.7 37.9 1.0 CD2 A:HIS1712 3.8 26.7 1.0 O A:HOH2171 3.9 20.3 1.0 CB A:ALA1619 4.0 19.0 1.0 O A:HOH2047 4.2 18.0 1.0 CD2 A:HIS1709 4.5 19.7 1.0 O A:HOH2167 4.6 50.7 1.0 ND1 A:HIS1712 4.7 26.0 1.0 O A:ALA1685 4.8 15.6 1.0 CG A:HIS1712 4.9 23.6 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001648A


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 FM001648A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:41.7 occ:1.00 OG1 B:THR1500 2.7 39.9 1.0 C B:MET1498 3.3 32.8 1.0 CA B:MET1498 3.3 32.5 1.0 NH1 B:ARG1501 3.3 36.7 1.0 N B:THR1500 3.3 30.5 1.0 CD B:ARG1501 3.4 36.5 1.0 N B:PRO1499 3.6 31.6 1.0 N B:ARG1501 3.6 31.6 1.0 O B:MET1498 3.7 31.8 1.0 CB B:THR1500 3.7 35.0 1.0 CB B:MET1498 3.9 32.0 1.0 CA B:THR1500 3.9 32.8 1.0 CD B:PRO1499 3.9 33.8 1.0 CG2 B:THR1500 4.1 35.3 1.0 C B:THR1500 4.2 32.8 1.0 C B:PRO1499 4.3 31.9 1.0 CZ B:ARG1501 4.3 35.3 1.0 NE B:ARG1501 4.3 36.0 1.0 CB B:ARG1501 4.5 28.7 1.0 CA B:PRO1499 4.5 33.9 1.0 CG B:ARG1501 4.5 32.1 1.0 N B:MET1498 4.6 30.6 1.0 CG B:PRO1499 4.6 36.0 1.0 CG B:MET1498 4.6 38.3 1.0 O B:MET1497 4.6 30.1 1.0 CA B:ARG1501 4.7 32.5 1.0 OE1 B:GLU1437 4.9 31.1 1.0 O B:HOH1950 5.0 42.5 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.