Chlorine in PDB 5rad: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A, PDB code: 5rad 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)	54.99 / 1.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.690, 93.680, 93.320, 90.00, 107.81, 90.00
R / Rfree (%)	18 / 21.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A 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 FM001568A (pdb code 5rad). 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 FM001568A, PDB code: 5rad:
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 FM001568A


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 FM001568A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:25.9 occ:1.00 O A:HOH2260 3.2 54.6 1.0 O A:HOH2124 3.2 23.1 1.0 O A:HOH2154 3.2 24.6 1.0 O A:HOH2131 3.2 52.6 1.0 N A:GLU1513 3.4 25.3 1.0 CB A:GLU1513 3.6 27.6 1.0 C A:LEU1511 3.6 21.8 1.0 CA A:LEU1511 3.6 20.1 1.0 CD A:PRO1512 3.7 25.9 1.0 N A:PRO1512 3.7 25.9 1.0 CG A:GLU1513 3.8 34.4 1.0 CD1 A:LEU1511 4.0 20.9 1.0 CA A:GLU1513 4.0 23.3 1.0 O A:LEU1511 4.0 20.4 1.0 CB A:TRP1402 4.3 24.3 1.0 CB A:LEU1511 4.3 19.8 1.0 CD2 A:TYR1514 4.4 21.6 1.0 C A:PRO1512 4.4 25.6 1.0 CG A:PRO1512 4.4 26.6 1.0 N A:TYR1514 4.5 19.5 1.0 OE2 A:GLU1513 4.6 42.0 1.0 CA A:PRO1512 4.6 24.9 1.0 CD A:GLU1513 4.7 44.2 1.0 O A:HOH2033 4.7 32.1 1.0 CE2 A:TYR1514 4.8 23.1 1.0 N A:LEU1511 4.8 20.2 1.0 C A:GLU1513 4.8 22.5 1.0 CG A:LEU1511 4.8 20.7 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A


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 FM001568A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:42.2 occ:1.00 O A:HOH2086 3.1 50.5 1.0 NH1 A:ARG1501 3.3 34.7 1.0 CA A:MET1498 3.3 34.8 1.0 C A:MET1498 3.3 40.3 1.0 N A:THR1500 3.4 33.2 1.0 CD A:ARG1501 3.5 35.9 1.0 N A:ARG1501 3.6 33.5 1.0 CB A:THR1500 3.6 40.7 1.0 N A:PRO1499 3.7 41.6 1.0 O A:MET1498 3.7 36.8 1.0 CB A:MET1498 3.7 37.4 1.0 CA A:THR1500 3.9 36.2 1.0 OG1 A:THR1500 4.0 39.6 1.0 CD A:PRO1499 4.0 43.3 1.0 O A:HOH2235 4.1 44.3 1.0 C A:THR1500 4.2 35.6 1.0 CZ A:ARG1501 4.3 34.9 1.0 C A:PRO1499 4.3 35.9 1.0 NE A:ARG1501 4.4 33.8 1.0 CB A:ARG1501 4.4 32.4 1.0 CA A:PRO1499 4.6 37.9 1.0 CG A:ARG1501 4.6 35.7 1.0 CA A:ARG1501 4.6 32.4 1.0 CG A:MET1498 4.6 40.6 1.0 N A:MET1498 4.7 36.6 1.0 CG A:PRO1499 4.7 42.1 1.0 O A:MET1497 4.7 29.9 1.0 CG2 A:THR1500 4.8 40.0 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A


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 FM001568A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:37.0 occ:1.00 N A:ASN1558 3.2 23.6 1.0 O A:HOH2021 3.5 62.4 1.0 O A:HOH2197 3.5 38.7 1.0 NZ A:LYS1484 3.6 36.1 1.0 OE1 A:GLN1650 3.7 39.6 1.0 CA A:THR1557 3.7 23.3 1.0 CB A:ASN1558 3.9 23.6 1.0 C A:THR1557 4.0 23.9 1.0 CG A:GLN1650 4.0 32.9 1.0 CA A:ASN1558 4.1 23.9 1.0 CG2 A:THR1557 4.1 27.0 1.0 O A:HOH2275 4.2 44.2 1.0 CG A:ASN1558 4.3 24.3 1.0 CD A:GLN1650 4.3 38.4 1.0 ND2 A:ASN1558 4.3 23.0 1.0 O A:THR1556 4.4 23.7 1.0 CB A:THR1557 4.4 28.9 1.0 O A:GLN1650 4.5 28.0 1.0 O A:HOH2119 4.8 41.9 1.0 OG1 A:THR1557 4.8 27.5 1.0 N A:THR1557 4.8 25.1 1.0 O A:ASN1558 4.8 21.8 1.0 OD1 A:ASN1558 4.9 23.8 1.0 CE A:LYS1484 4.9 33.5 1.0 C A:ASN1558 5.0 21.0 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A


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 FM001568A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:53.5 occ:1.00 NE2 A:HIS1712 2.8 25.6 1.0 O A:HOH2241 2.9 33.3 1.0 O A:HOH2062 3.0 21.2 1.0 O A:HOH2005 3.3 42.6 1.0 CD2 A:HIS1712 3.8 25.9 1.0 CD2 A:HIS1709 3.8 23.2 1.0 CE1 A:HIS1712 3.8 25.3 1.0 O A:HOH2180 4.1 52.1 1.0 NE2 A:HIS1709 4.3 22.9 1.0 O A:HOH2168 4.4 21.8 1.0 O A:HOH1976 4.6 18.0 1.0 CG A:HIS1709 4.6 23.2 1.0 CB A:ALA1619 4.6 21.2 1.0 O A:HOH2057 4.9 52.9 1.0 CA A:GLY1412 4.9 22.7 1.0 O A:ALA1685 4.9 20.6 1.0 ND1 A:HIS1712 4.9 24.9 1.0 CG A:HIS1712 4.9 25.9 1.0 O A:HOH2228 5.0 32.6 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001568A


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 FM001568A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:43.9 occ:1.00 OG1 B:THR1500 2.7 54.1 1.0 CA B:MET1498 3.3 38.8 1.0 C B:MET1498 3.3 39.0 1.0 N B:THR1500 3.4 37.9 1.0 NH1 B:ARG1501 3.4 38.5 1.0 N B:PRO1499 3.6 40.5 1.0 CD B:ARG1501 3.6 37.1 1.0 N B:ARG1501 3.7 37.0 1.0 O B:MET1498 3.8 40.5 1.0 CD B:PRO1499 3.8 43.1 1.0 CB B:THR1500 3.8 43.3 1.0 CB B:MET1498 3.9 40.2 1.0 CA B:THR1500 4.0 39.5 1.0 C B:THR1500 4.3 36.6 1.0 C B:PRO1499 4.4 40.0 1.0 CZ B:ARG1501 4.4 39.0 1.0 CG2 B:THR1500 4.4 45.4 1.0 NE B:ARG1501 4.4 39.1 1.0 CB B:ARG1501 4.5 32.9 1.0 CG B:ARG1501 4.5 35.9 1.0 CA B:PRO1499 4.5 42.5 1.0 CG B:PRO1499 4.6 44.2 1.0 O B:MET1497 4.6 32.9 1.0 N B:MET1498 4.6 35.1 1.0 CG B:MET1498 4.6 44.9 1.0 CA B:ARG1501 4.7 33.9 1.0 OE1 B:GLU1437 4.8 32.6 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.