Chlorine in PDB 5raq: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A, PDB code: 5raq 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)	64.56 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.370, 93.720, 93.474, 90.00, 108.11, 90.00
R / Rfree (%)	18.1 / 21.6

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A 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 FM001577A (pdb code 5raq). 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 FM001577A, PDB code: 5raq:
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 FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:27.0 occ:1.00 O A:HOH2247 2.9 47.0 1.0 O A:HOH2189 3.3 62.1 1.0 O A:HOH2127 3.3 26.6 1.0 O A:HOH2092 3.3 26.4 1.0 N A:GLU1513 3.4 23.1 1.0 C A:LEU1511 3.5 22.2 1.0 CA A:LEU1511 3.6 20.8 1.0 N A:PRO1512 3.7 23.7 1.0 CB A:GLU1513 3.7 26.9 1.0 CD A:PRO1512 3.7 24.6 1.0 CG A:GLU1513 3.9 31.6 1.0 O A:LEU1511 4.0 19.8 1.0 CD1 A:LEU1511 4.0 23.3 1.0 CA A:GLU1513 4.1 22.1 1.0 CB A:LEU1511 4.2 20.2 1.0 CB A:TRP1402 4.3 25.4 1.0 CG A:PRO1512 4.3 25.1 1.0 CD2 A:TYR1514 4.4 19.9 1.0 C A:PRO1512 4.4 23.0 1.0 N A:TYR1514 4.6 19.5 1.0 CA A:PRO1512 4.6 24.0 1.0 OE2 A:GLU1513 4.7 41.3 1.0 O A:HOH1994 4.7 31.6 1.0 CD A:GLU1513 4.7 41.7 1.0 CG A:LEU1511 4.8 23.3 1.0 N A:LEU1511 4.8 20.1 1.0 CE2 A:TYR1514 4.9 22.2 1.0 C A:GLU1513 4.9 22.8 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:41.6 occ:1.00 O A:HOH1979 3.3 54.7 1.0 NH1 A:ARG1501 3.3 39.9 1.0 N A:THR1500 3.3 32.5 1.0 C A:MET1498 3.4 39.3 1.0 CA A:MET1498 3.4 36.1 1.0 CB A:THR1500 3.6 44.1 1.0 N A:ARG1501 3.6 34.1 1.0 CD A:ARG1501 3.6 39.4 1.0 N A:PRO1499 3.7 42.6 1.0 O A:MET1498 3.7 35.9 1.0 CB A:MET1498 3.8 37.4 1.0 CA A:THR1500 3.9 36.6 1.0 OG1 A:THR1500 3.9 46.0 1.0 O A:HOH2224 4.0 48.8 1.0 CD A:PRO1499 4.1 39.3 1.0 C A:THR1500 4.2 37.7 1.0 CZ A:ARG1501 4.3 38.2 1.0 C A:PRO1499 4.3 33.8 1.0 CB A:ARG1501 4.4 33.3 1.0 NE A:ARG1501 4.4 38.2 1.0 CG A:ARG1501 4.5 37.7 1.0 CA A:PRO1499 4.6 35.9 1.0 CA A:ARG1501 4.6 32.7 1.0 N A:MET1498 4.7 37.3 1.0 CG A:PRO1499 4.7 41.5 1.0 CG2 A:THR1500 4.8 44.1 1.0 CG A:MET1498 4.8 40.3 1.0 O A:MET1497 4.8 33.9 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:42.7 occ:1.00 O A:HOH2212 3.0 52.1 1.0 N A:ASN1558 3.1 22.9 1.0 O A:HOH1919 3.3 57.8 1.0 NZ A:LYS1484 3.5 38.0 1.0 OE1 A:GLN1650 3.6 38.6 1.0 CA A:THR1557 3.6 23.7 1.0 C A:THR1557 3.8 24.0 1.0 CB A:ASN1558 3.8 23.1 1.0 CA A:ASN1558 4.0 23.3 1.0 CG A:GLN1650 4.1 32.6 1.0 O A:THR1556 4.1 22.3 1.0 CG A:ASN1558 4.2 27.6 1.0 CG2 A:THR1557 4.2 29.5 1.0 CD A:GLN1650 4.3 36.8 1.0 O A:HOH2266 4.3 54.4 1.0 ND2 A:ASN1558 4.3 30.5 1.0 CB A:THR1557 4.4 28.2 1.0 O A:GLN1650 4.6 31.6 1.0 O A:HOH2066 4.6 49.0 1.0 N A:THR1557 4.6 23.4 1.0 OD1 A:ASN1558 4.7 26.7 1.0 C A:THR1556 4.8 25.0 1.0 OG1 A:THR1557 4.8 26.2 1.0 CE A:LYS1484 4.8 39.8 1.0 O A:ASN1558 4.8 20.8 1.0 C A:ASN1558 4.9 20.0 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:57.5 occ:1.00 NE2 A:HIS1712 2.8 24.6 1.0 O A:HOH2087 3.0 21.6 1.0 O A:HOH2225 3.0 31.8 1.0 O A:HOH1976 3.2 37.0 1.0 CD2 A:HIS1712 3.7 25.0 1.0 CD2 A:HIS1709 3.7 25.7 1.0 CE1 A:HIS1712 3.8 25.6 1.0 NE2 A:HIS1709 4.3 25.7 1.0 O A:HOH2169 4.3 19.5 1.0 O A:HOH2032 4.5 20.8 1.0 CG A:HIS1709 4.6 25.6 1.0 O A:HOH2185 4.7 61.8 1.0 CB A:ALA1619 4.7 22.3 1.0 O A:HOH2015 4.9 55.6 1.0 CA A:GLY1412 4.9 24.8 1.0 CG A:HIS1712 4.9 26.7 1.0 ND1 A:HIS1712 4.9 25.7 1.0 O A:ALA1685 5.0 20.0 1.0 O A:GLU1708 5.0 23.9 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001577A


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 FM001577A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:44.4 occ:1.00 OG1 B:THR1500 2.8 53.9 1.0 N B:THR1500 3.3 38.1 1.0 C B:MET1498 3.3 37.8 1.0 NH1 B:ARG1501 3.3 38.3 1.0 CA B:MET1498 3.4 36.7 1.0 CD B:ARG1501 3.5 39.7 1.0 N B:PRO1499 3.6 40.3 1.0 O B:MET1498 3.7 37.7 1.0 N B:ARG1501 3.7 38.5 1.0 CB B:THR1500 3.8 43.7 1.0 CB B:MET1498 3.8 38.2 1.0 CD B:PRO1499 3.9 42.2 1.0 CA B:THR1500 3.9 40.3 1.0 CG2 B:THR1500 4.1 43.7 1.0 C B:PRO1499 4.3 41.3 1.0 C B:THR1500 4.3 40.1 1.0 CZ B:ARG1501 4.3 38.4 1.0 NE B:ARG1501 4.3 40.9 1.0 CG B:PRO1499 4.5 44.3 1.0 CA B:PRO1499 4.5 41.6 1.0 CB B:ARG1501 4.6 36.1 1.0 CG B:ARG1501 4.6 37.9 1.0 O B:MET1497 4.7 33.5 1.0 CG B:MET1498 4.7 44.9 1.0 N B:MET1498 4.7 35.6 1.0 CA B:ARG1501 4.7 35.2 1.0 OE1 B:GLU1437 5.0 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.