Chlorine in PDB 5rav: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A, PDB code: 5rav 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)	89.02 / 1.77
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.750, 93.690, 93.568, 90.00, 107.93, 90.00
R / Rfree (%)	17.9 / 20.9

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A 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 FM001763A (pdb code 5rav). 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 FM001763A, PDB code: 5rav:
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 FM001763A


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 FM001763A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:23.1 occ:1.00 O A:HOH2268 3.2 42.1 1.0 O A:HOH2149 3.2 21.8 1.0 O A:HOH2174 3.3 50.8 1.0 O A:HOH2009 3.3 21.0 1.0 N A:GLU1513 3.4 20.3 1.0 C A:LEU1511 3.5 18.4 1.0 CA A:LEU1511 3.6 18.0 1.0 CB A:GLU1513 3.6 22.3 1.0 N A:PRO1512 3.7 20.6 1.0 CD A:PRO1512 3.7 21.5 1.0 CG A:GLU1513 3.8 27.8 1.0 CD1 A:LEU1511 4.0 19.4 1.0 O A:LEU1511 4.0 16.5 1.0 CA A:GLU1513 4.0 19.6 1.0 CB A:LEU1511 4.2 17.6 1.0 CB A:TRP1402 4.3 19.0 1.0 CD2 A:TYR1514 4.4 16.0 1.0 CG A:PRO1512 4.4 22.8 1.0 C A:PRO1512 4.4 21.9 1.0 OE2 A:GLU1513 4.5 37.4 1.0 N A:TYR1514 4.6 17.6 1.0 CA A:PRO1512 4.6 20.6 1.0 CD A:GLU1513 4.6 37.5 1.0 O A:HOH1991 4.7 29.6 1.0 N A:LEU1511 4.8 16.1 1.0 CG A:LEU1511 4.8 18.6 1.0 CE2 A:TYR1514 4.8 17.7 1.0 C A:GLU1513 4.8 18.6 1.0 CG A:TRP1402 5.0 19.6 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A


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 FM001763A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:38.3 occ:1.00 O A:HOH2014 3.1 44.6 1.0 NH1 A:ARG1501 3.3 32.4 1.0 CA A:MET1498 3.3 32.5 1.0 N A:THR1500 3.4 27.0 1.0 C A:MET1498 3.4 35.4 1.0 N A:ARG1501 3.6 29.0 1.0 CB A:THR1500 3.6 38.7 1.0 CD A:ARG1501 3.6 35.4 1.0 N A:PRO1499 3.7 34.9 1.0 CB A:MET1498 3.8 33.6 1.0 O A:MET1498 3.8 31.0 1.0 CA A:THR1500 3.9 29.4 1.0 O A:HOH2228 4.0 45.3 1.0 OG1 A:THR1500 4.0 37.6 1.0 CD A:PRO1499 4.1 34.5 1.0 C A:THR1500 4.2 32.3 1.0 CZ A:ARG1501 4.3 32.5 1.0 C A:PRO1499 4.3 27.9 1.0 CB A:ARG1501 4.4 30.4 1.0 NE A:ARG1501 4.4 32.9 1.0 CA A:PRO1499 4.6 31.2 1.0 CG A:ARG1501 4.6 34.0 1.0 CA A:ARG1501 4.6 28.4 1.0 N A:MET1498 4.7 29.5 1.0 CG A:PRO1499 4.7 32.7 1.0 CG A:MET1498 4.8 34.4 1.0 O A:MET1497 4.8 29.3 1.0 CG2 A:THR1500 4.8 40.1 1.0 OE1 A:GLU1437 5.0 30.2 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A


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 FM001763A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:39.8 occ:1.00 N A:ASN1558 3.1 18.4 1.0 O A:HOH2217 3.2 51.4 1.0 NZ A:LYS1484 3.5 35.8 1.0 CA A:THR1557 3.6 20.6 1.0 OE1 A:GLN1650 3.7 43.4 1.0 O A:HOH2110 3.8 59.9 1.0 C A:THR1557 3.8 19.8 1.0 CB A:ASN1558 3.9 20.1 1.0 CA A:ASN1558 4.1 19.1 1.0 CG A:GLN1650 4.1 32.4 1.0 CG2 A:THR1557 4.2 23.2 1.0 CG A:ASN1558 4.2 24.6 1.0 O A:THR1556 4.2 19.5 1.0 CD A:GLN1650 4.3 38.8 1.0 O A:HOH2278 4.3 44.9 1.0 ND2 A:ASN1558 4.4 24.9 1.0 CB A:THR1557 4.4 24.4 1.0 O A:GLN1650 4.5 25.8 1.0 N A:THR1557 4.7 21.5 1.0 O A:HOH2126 4.7 39.2 1.0 OD1 A:ASN1558 4.8 22.6 1.0 O A:ASN1558 4.8 17.6 1.0 OG1 A:THR1557 4.8 23.8 1.0 C A:THR1556 4.8 22.1 1.0 CE A:LYS1484 4.9 35.4 1.0 C A:ASN1558 4.9 16.9 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A


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 FM001763A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:49.9 occ:1.00 NE2 A:HIS1712 2.8 22.5 1.0 O A:HOH2237 3.0 32.5 1.0 O A:HOH2082 3.0 19.2 1.0 O A:HOH2059 3.1 36.0 1.0 CD2 A:HIS1709 3.8 21.9 1.0 CE1 A:HIS1712 3.8 19.8 1.0 CD2 A:HIS1712 3.8 23.8 1.0 O A:HOH2185 4.0 50.8 1.0 NE2 A:HIS1709 4.3 21.6 1.0 O A:HOH2172 4.4 17.7 1.0 O A:HOH2003 4.6 16.9 1.0 CG A:HIS1709 4.6 19.8 1.0 O A:HOH2100 4.8 44.0 1.0 CB A:ALA1619 4.8 19.6 1.0 CA A:GLY1412 4.8 21.8 1.0 ND1 A:HIS1712 4.9 22.6 1.0 O A:GLU1708 5.0 19.1 1.0 CG A:HIS1712 5.0 22.0 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001763A


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 FM001763A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:39.5 occ:1.00 OG1 B:THR1500 2.7 45.7 1.0 CA B:MET1498 3.3 33.7 1.0 NH1 B:ARG1501 3.3 35.5 1.0 C B:MET1498 3.3 34.3 1.0 N B:THR1500 3.4 31.7 1.0 CD B:ARG1501 3.5 35.2 1.0 N B:PRO1499 3.7 32.4 1.0 N B:ARG1501 3.7 32.8 1.0 O B:MET1498 3.8 31.0 1.0 CB B:THR1500 3.8 35.5 1.0 CB B:MET1498 3.8 32.2 1.0 CD B:PRO1499 3.9 34.4 1.0 CA B:THR1500 4.0 35.5 1.0 CG2 B:THR1500 4.3 36.8 1.0 CZ B:ARG1501 4.3 34.6 1.0 C B:THR1500 4.3 32.2 1.0 C B:PRO1499 4.3 32.9 1.0 NE B:ARG1501 4.3 36.0 1.0 CB B:ARG1501 4.5 32.2 1.0 CG B:ARG1501 4.5 35.2 1.0 CA B:PRO1499 4.5 34.4 1.0 CG B:PRO1499 4.6 36.5 1.0 N B:MET1498 4.6 30.8 1.0 CG B:MET1498 4.6 37.3 1.0 O B:MET1497 4.6 29.2 1.0 CA B:ARG1501 4.7 32.7 1.0 OE1 B:GLU1437 4.8 31.6 1.0 CZ B:PHE1438 4.9 30.5 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.