Chlorine in PDB 5rao: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A, PDB code: 5rao 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)	54.78 / 1.59
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.540, 93.610, 93.435, 90.00, 108.01, 90.00
R / Rfree (%)	18.2 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A 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 FM001084A (pdb code 5rao). 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 FM001084A, PDB code: 5rao:
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 FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:24.2 occ:1.00 O A:HOH2145 3.3 25.4 1.0 O A:HOH2258 3.3 40.2 1.0 O A:HOH2014 3.3 22.0 1.0 N A:GLU1513 3.4 19.8 1.0 O A:HOH2182 3.5 42.1 1.0 C A:LEU1511 3.6 19.9 1.0 CA A:LEU1511 3.6 18.2 1.0 CB A:GLU1513 3.6 24.5 1.0 N A:PRO1512 3.7 19.6 1.0 CD A:PRO1512 3.8 21.7 1.0 CG A:GLU1513 3.8 28.9 1.0 CD1 A:LEU1511 3.9 19.5 1.0 O A:LEU1511 4.0 17.2 1.0 CA A:GLU1513 4.1 21.5 1.0 CB A:TRP1402 4.3 20.5 1.0 CB A:LEU1511 4.3 18.1 1.0 CG A:PRO1512 4.4 23.3 1.0 CD2 A:TYR1514 4.4 17.5 1.0 C A:PRO1512 4.4 22.3 1.0 N A:TYR1514 4.5 18.6 1.0 OE2 A:GLU1513 4.6 34.9 1.0 CA A:PRO1512 4.6 21.6 1.0 CD A:GLU1513 4.7 37.1 1.0 O A:HOH2012 4.7 30.4 1.0 N A:LEU1511 4.8 17.7 1.0 CG A:LEU1511 4.8 18.9 1.0 C A:GLU1513 4.8 21.2 1.0 CE2 A:TYR1514 4.8 18.2 1.0 O A:HOH2046 5.0 46.0 1.0 CG A:TRP1402 5.0 20.7 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:38.1 occ:1.00 O A:HOH2126 3.2 42.7 1.0 NH1 A:ARG1501 3.2 35.4 1.0 N A:THR1500 3.4 26.9 1.0 CA A:MET1498 3.4 29.2 1.0 C A:MET1498 3.4 35.8 1.0 N A:ARG1501 3.5 28.5 1.0 CB A:THR1500 3.6 38.2 1.0 N A:PRO1499 3.7 34.2 1.0 O A:MET1498 3.7 31.2 1.0 CB A:MET1498 3.8 30.6 1.0 O A:HOH2235 3.8 44.0 1.0 CD A:ARG1501 3.9 38.5 1.0 CA A:THR1500 3.9 30.4 1.0 CD A:PRO1499 4.1 34.8 1.0 CG A:ARG1501 4.1 33.2 1.0 OG1 A:THR1500 4.1 39.1 1.0 C A:THR1500 4.2 31.9 1.0 CB A:ARG1501 4.2 29.4 1.0 CZ A:ARG1501 4.2 36.0 1.0 C A:PRO1499 4.3 29.6 1.0 NE A:ARG1501 4.5 35.6 1.0 CA A:ARG1501 4.5 29.2 1.0 CA A:PRO1499 4.6 30.4 1.0 CG A:MET1498 4.7 29.5 1.0 N A:MET1498 4.7 29.3 1.0 CG A:PRO1499 4.7 33.6 1.0 O A:MET1497 4.8 29.6 1.0 CG2 A:THR1500 4.8 40.3 1.0 OE1 A:GLU1437 5.0 30.7 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:34.8 occ:1.00 N A:ASN1558 3.3 19.9 0.6 OE1 A:GLN1650 3.4 37.4 1.0 O A:HOH2199 3.5 44.2 1.0 NZ A:LYS1484 3.7 33.0 1.0 O A:HOH2042 3.7 61.6 1.0 CA A:THR1557 3.7 20.2 0.6 CG2 A:THR1557 3.8 21.3 0.6 CG A:GLN1650 3.9 29.0 1.0 C A:THR1557 4.0 19.8 0.6 CB A:ASN1558 4.1 20.2 0.6 CD A:GLN1650 4.1 33.3 1.0 O A:HOH2269 4.2 53.5 1.0 CA A:ASN1558 4.3 19.9 0.6 CB A:THR1557 4.3 21.8 0.6 O A:GLN1650 4.3 25.0 1.0 O A:THR1556 4.4 22.2 0.6 CG A:ASN1558 4.5 20.7 0.6 OG1 A:THR1557 4.6 22.1 0.6 ND2 A:ASN1558 4.8 22.0 0.6 O A:ASN1558 4.8 20.3 0.6 N A:THR1557 4.9 20.6 0.6

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:49.6 occ:1.00 NE2 A:HIS1712 2.8 25.3 1.0 O A:HOH2237 2.9 30.0 1.0 O A:HOH2074 3.1 20.9 1.0 O A:HOH1985 3.2 37.3 1.0 CD2 A:HIS1709 3.8 20.6 1.0 CD2 A:HIS1712 3.8 25.1 1.0 CE1 A:HIS1712 3.8 24.0 1.0 O A:HOH2194 4.0 48.2 1.0 NE2 A:HIS1709 4.4 22.6 1.0 O A:HOH2168 4.5 20.3 1.0 O A:HOH2035 4.6 18.3 1.0 CG A:HIS1709 4.6 19.1 1.0 CB A:ALA1619 4.8 20.3 1.0 O A:GLU1708 4.9 20.6 1.0 ND1 A:HIS1712 4.9 26.4 1.0 CG A:HIS1712 5.0 23.3 1.0 O A:HOH2220 5.0 32.5 1.0 CA A:GLY1412 5.0 20.4 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001084A


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 FM001084A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:40.1 occ:1.00 OG1 B:THR1500 2.8 54.9 1.0 NH1 B:ARG1501 3.3 37.2 1.0 C B:MET1498 3.3 36.3 1.0 CA B:MET1498 3.3 36.2 1.0 N B:THR1500 3.4 33.7 1.0 N B:ARG1501 3.5 33.0 1.0 N B:PRO1499 3.6 33.3 1.0 O B:MET1498 3.7 33.5 1.0 CB B:MET1498 3.8 36.2 1.0 CB B:THR1500 3.8 41.4 1.0 CD B:PRO1499 3.9 37.6 1.0 CA B:THR1500 4.0 35.2 1.0 CG B:ARG1501 4.0 33.8 1.0 CD B:ARG1501 4.1 35.1 1.0 CB B:ARG1501 4.2 30.3 1.0 CG2 B:THR1500 4.2 38.4 1.0 C B:THR1500 4.2 33.9 1.0 C B:PRO1499 4.3 33.5 1.0 CZ B:ARG1501 4.4 35.7 1.0 CG B:MET1498 4.5 35.7 1.0 CA B:ARG1501 4.5 31.8 1.0 CA B:PRO1499 4.5 35.6 1.0 N B:MET1498 4.6 36.5 1.0 NE B:ARG1501 4.6 35.2 1.0 CG B:PRO1499 4.7 38.9 1.0 O B:MET1497 4.7 35.7 1.0 OE1 B:GLU1437 4.9 33.1 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.