Chlorine in PDB 5rb0: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A, PDB code: 5rb0 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)	54.80 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.520, 93.920, 92.910, 90.00, 107.88, 90.00
R / Rfree (%)	19.8 / 24.5

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A 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 FM010020A (pdb code 5rb0). 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 FM010020A, PDB code: 5rb0:
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 FM010020A


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 FM010020A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:29.9 occ:1.00 O A:HOH2242 3.1 54.0 1.0 O A:HOH2140 3.1 25.1 1.0 O A:HOH2084 3.3 26.1 1.0 N A:GLU1513 3.4 27.5 1.0 CB A:GLU1513 3.6 31.1 1.0 C A:LEU1511 3.6 25.1 1.0 CA A:LEU1511 3.6 22.8 1.0 CD A:PRO1512 3.6 27.8 1.0 N A:PRO1512 3.7 25.8 1.0 CG A:GLU1513 3.8 39.9 1.0 CD1 A:LEU1511 4.0 25.4 1.0 CA A:GLU1513 4.0 26.9 1.0 O A:LEU1511 4.1 23.5 1.0 CB A:TRP1402 4.3 27.7 1.0 CB A:LEU1511 4.3 23.6 1.0 CG A:PRO1512 4.4 26.1 1.0 C A:PRO1512 4.4 28.1 1.0 CD2 A:TYR1514 4.5 23.3 1.0 CA A:PRO1512 4.6 26.7 1.0 N A:TYR1514 4.6 23.4 1.0 OE2 A:GLU1513 4.6 46.0 1.0 O A:HOH1976 4.7 34.0 1.0 CD A:GLU1513 4.7 48.9 1.0 N A:LEU1511 4.8 24.5 1.0 CG A:LEU1511 4.8 25.3 1.0 C A:GLU1513 4.8 25.8 1.0 O A:HOH2253 4.8 60.6 1.0 CE2 A:TYR1514 4.9 22.9 1.0 CG A:TRP1402 5.0 28.1 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A


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 FM010020A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:45.3 occ:1.00 NH1 A:ARG1501 3.3 36.8 1.0 C A:MET1498 3.3 43.2 1.0 O A:HOH1945 3.3 57.4 1.0 N A:THR1500 3.3 36.2 1.0 CA A:MET1498 3.4 40.5 1.0 CB A:THR1500 3.4 40.7 1.0 CD A:ARG1501 3.5 37.5 1.0 O A:MET1498 3.5 42.2 1.0 N A:ARG1501 3.5 37.9 1.0 N A:PRO1499 3.7 44.0 1.0 CA A:THR1500 3.8 37.5 1.0 OG1 A:THR1500 3.8 43.1 1.0 CB A:MET1498 3.9 42.6 1.0 O A:HOH2198 3.9 54.6 1.0 CD A:PRO1499 4.0 45.7 1.0 C A:THR1500 4.1 40.6 1.0 CZ A:ARG1501 4.3 39.7 1.0 C A:PRO1499 4.3 39.5 1.0 NE A:ARG1501 4.3 40.1 1.0 CB A:ARG1501 4.5 37.4 1.0 CG A:ARG1501 4.5 38.2 1.0 CA A:PRO1499 4.6 41.1 1.0 CA A:ARG1501 4.6 37.8 1.0 CG2 A:THR1500 4.7 43.1 1.0 CG A:PRO1499 4.7 43.4 1.0 CG A:MET1498 4.7 44.1 1.0 N A:MET1498 4.7 38.4 1.0 O A:MET1497 4.8 36.3 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A


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 FM010020A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:49.6 occ:1.00 O A:HOH1922 3.0 63.6 1.0 N A:ASN1558 3.2 27.1 1.0 NZ A:LYS1484 3.6 38.1 1.0 OE1 A:GLN1650 3.7 45.4 1.0 CA A:THR1557 3.8 29.9 1.0 O A:HOH2161 3.8 47.1 1.0 CB A:ASN1558 3.8 28.8 1.0 C A:THR1557 4.0 27.1 1.0 CG A:GLN1650 4.0 43.6 1.0 CA A:ASN1558 4.1 28.5 1.0 CG A:ASN1558 4.1 31.9 1.0 ND2 A:ASN1558 4.2 32.9 1.0 O A:HOH2256 4.2 45.9 1.0 CG2 A:THR1557 4.3 33.9 1.0 CD A:GLN1650 4.3 46.5 1.0 O A:THR1556 4.4 30.1 1.0 O A:GLN1650 4.4 32.0 1.0 CB A:THR1557 4.6 33.7 1.0 OD1 A:ASN1558 4.8 31.9 1.0 O A:ASN1558 4.8 25.0 1.0 N A:THR1557 4.9 32.3 1.0 O A:HOH2145 4.9 48.7 1.0 C A:ASN1558 4.9 25.4 1.0 CE A:LYS1484 5.0 38.7 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A


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 FM010020A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:52.1 occ:1.00 O A:HOH2217 2.9 39.9 1.0 NE2 A:HIS1712 2.9 24.3 1.0 O A:HOH2085 3.0 23.2 1.0 O A:HOH2216 3.1 64.5 1.0 O A:HOH2070 3.2 44.6 1.0 CD2 A:HIS1712 3.8 26.1 1.0 CD2 A:HIS1709 3.8 32.9 1.0 CE1 A:HIS1712 3.9 25.0 1.0 O A:HOH2173 4.2 51.9 1.0 NE2 A:HIS1709 4.3 33.3 1.0 O A:HOH2111 4.5 25.4 1.0 O A:HOH2029 4.6 21.8 1.0 CB A:ALA1619 4.6 24.8 1.0 O A:HOH1990 4.7 50.4 1.0 CG A:HIS1709 4.7 32.6 1.0 O A:HOH2189 4.8 34.6 1.0 O A:ALA1685 5.0 22.0 1.0 CA A:GLY1412 5.0 30.0 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM010020A


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 FM010020A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1802 b:48.4 occ:1.00 OG1 B:THR1500 2.8 58.7 1.0 CA B:MET1498 3.2 40.5 1.0 C B:MET1498 3.2 41.0 1.0 N B:THR1500 3.4 42.3 1.0 NH1 B:ARG1501 3.5 39.2 1.0 N B:PRO1499 3.5 44.6 1.0 CD B:ARG1501 3.6 43.3 1.0 O B:MET1498 3.7 42.7 1.0 N B:ARG1501 3.7 39.9 1.0 CB B:MET1498 3.8 44.9 1.0 CD B:PRO1499 3.8 44.5 1.0 CB B:THR1500 3.9 45.5 1.0 CA B:THR1500 4.0 43.9 1.0 C B:PRO1499 4.3 43.6 1.0 C B:THR1500 4.4 40.9 1.0 CG2 B:THR1500 4.4 48.6 1.0 CA B:PRO1499 4.4 43.7 1.0 N B:MET1498 4.4 39.4 1.0 CG B:PRO1499 4.5 45.6 1.0 CZ B:ARG1501 4.5 44.8 1.0 O B:MET1497 4.5 37.6 1.0 NE B:ARG1501 4.5 44.1 1.0 CB B:ARG1501 4.6 36.1 1.0 CG B:MET1498 4.6 48.4 1.0 CG B:ARG1501 4.7 41.2 1.0 O B:HOH1902 4.7 61.1 1.0 CA B:ARG1501 4.8 37.5 1.0 C B:MET1497 4.9 37.1 1.0 OE1 B:GLU1437 4.9 37.3 1.0 CZ B:PHE1438 5.0 40.1 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.