Chlorine in PDB 5ray: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A, PDB code: 5ray 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)	47.47 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.860, 93.620, 93.661, 90.00, 108.06, 90.00
R / Rfree (%)	19 / 22.1

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Manganese	(Mn)	2 atoms

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A (pdb code 5ray). 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 FM001469A, PDB code: 5ray:
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 FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:23.8 occ:1.00 O A:HOH2146 3.2 23.7 1.0 O A:HOH2247 3.3 43.5 1.0 O A:HOH2079 3.3 22.7 1.0 N A:GLU1513 3.4 22.2 1.0 C A:LEU1511 3.5 20.3 1.0 O A:HOH2169 3.5 50.9 1.0 CA A:LEU1511 3.5 20.5 1.0 N A:PRO1512 3.7 21.5 1.0 CB A:GLU1513 3.7 25.7 1.0 CD A:PRO1512 3.7 21.9 1.0 CG A:GLU1513 3.8 30.4 1.0 CD1 A:LEU1511 4.0 20.4 1.0 O A:LEU1511 4.0 19.6 1.0 CA A:GLU1513 4.1 22.3 1.0 CB A:LEU1511 4.2 19.3 1.0 CB A:TRP1402 4.3 22.2 1.0 CD2 A:TYR1514 4.3 18.0 1.0 C A:PRO1512 4.4 23.4 1.0 CG A:PRO1512 4.4 25.0 1.0 N A:TYR1514 4.5 19.2 1.0 OE2 A:GLU1513 4.6 42.7 1.0 CA A:PRO1512 4.6 24.0 1.0 CD A:GLU1513 4.7 44.4 1.0 O A:HOH1992 4.7 30.8 1.0 CE2 A:TYR1514 4.7 20.9 1.0 CG A:LEU1511 4.7 20.8 1.0 N A:LEU1511 4.7 19.3 1.0 C A:GLU1513 4.8 20.8 1.0 CG A:TRP1402 5.0 22.0 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:40.0 occ:1.00 NH1 A:ARG1501 3.2 33.1 1.0 O A:HOH1928 3.3 55.4 1.0 CA A:MET1498 3.3 33.8 1.0 C A:MET1498 3.4 37.3 1.0 N A:THR1500 3.4 29.4 1.0 CD A:ARG1501 3.5 36.7 1.0 N A:ARG1501 3.6 29.4 1.0 CB A:THR1500 3.6 38.7 1.0 CB A:MET1498 3.7 34.1 1.0 N A:PRO1499 3.7 34.9 1.0 O A:MET1498 3.8 34.0 1.0 CA A:THR1500 3.9 29.9 1.0 O A:HOH2224 4.0 47.0 1.0 CD A:PRO1499 4.1 35.3 1.0 OG1 A:THR1500 4.1 39.9 1.0 C A:THR1500 4.2 32.5 1.0 CZ A:ARG1501 4.2 35.6 1.0 NE A:ARG1501 4.4 33.9 1.0 C A:PRO1499 4.4 31.3 1.0 CB A:ARG1501 4.5 29.3 1.0 CG A:ARG1501 4.6 35.0 1.0 CA A:ARG1501 4.6 28.1 1.0 CA A:PRO1499 4.6 34.0 1.0 N A:MET1498 4.7 31.0 1.0 CG A:MET1498 4.7 34.8 1.0 O A:MET1497 4.7 31.7 1.0 CG A:PRO1499 4.7 35.2 1.0 CG2 A:THR1500 4.8 40.8 1.0 OE1 A:GLU1437 4.9 32.5 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:40.5 occ:1.00 N A:ASN1558 3.2 21.2 1.0 O A:HOH1951 3.3 68.3 1.0 OE1 A:GLN1650 3.5 42.0 1.0 NZ A:LYS1484 3.5 34.7 1.0 CA A:THR1557 3.7 22.2 1.0 CB A:ASN1558 3.9 21.6 1.0 C A:THR1557 3.9 22.0 1.0 CG A:GLN1650 4.0 32.3 1.0 O A:HOH2116 4.0 57.1 1.0 CA A:ASN1558 4.1 20.5 1.0 CD A:GLN1650 4.2 36.4 1.0 CG2 A:THR1557 4.2 26.6 1.0 O A:THR1556 4.2 23.2 1.0 CG A:ASN1558 4.3 24.4 1.0 ND2 A:ASN1558 4.4 27.9 1.0 CB A:THR1557 4.5 27.7 1.0 O A:GLN1650 4.5 25.6 1.0 O A:HOH2272 4.5 49.8 1.0 O A:HOH2134 4.6 40.9 1.0 N A:THR1557 4.8 22.2 1.0 O A:ASN1558 4.8 19.1 1.0 OD1 A:ASN1558 4.8 24.0 1.0 OG1 A:THR1557 4.9 29.7 1.0 C A:THR1556 4.9 23.8 1.0 CE A:LYS1484 4.9 36.5 1.0 C A:ASN1558 4.9 18.6 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:53.8 occ:1.00 NE2 A:HIS1712 2.8 23.5 1.0 O A:HOH2095 2.9 22.7 1.0 O A:HOH2231 3.1 34.1 1.0 O A:HOH1965 3.2 42.1 1.0 CD2 A:HIS1712 3.7 28.0 1.0 CE1 A:HIS1712 3.7 23.3 1.0 CD2 A:HIS1709 3.8 21.9 1.0 O A:HOH2165 4.4 60.9 1.0 NE2 A:HIS1709 4.4 22.2 1.0 O A:HOH2164 4.6 20.8 1.0 O A:HOH2003 4.6 21.0 1.0 CG A:HIS1709 4.6 19.6 1.0 CB A:ALA1619 4.6 20.7 1.0 ND1 A:HIS1712 4.8 24.2 1.0 O A:ALA1685 4.9 18.1 1.0 O A:HOH1999 4.9 44.2 1.0 CG A:HIS1712 4.9 23.3 1.0 CA A:GLY1412 5.0 23.3 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001469A


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 FM001469A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:43.0 occ:1.00 OG1 B:THR1500 2.8 50.2 1.0 C B:MET1498 3.3 37.1 1.0 CA B:MET1498 3.3 34.8 1.0 N B:THR1500 3.3 35.0 1.0 NH1 B:ARG1501 3.4 35.9 1.0 CD B:ARG1501 3.5 39.4 1.0 N B:PRO1499 3.6 36.9 1.0 N B:ARG1501 3.7 37.1 1.0 O B:MET1498 3.7 35.0 1.0 CB B:THR1500 3.8 42.8 1.0 CB B:MET1498 3.9 33.1 1.0 CA B:THR1500 3.9 38.3 1.0 CD B:PRO1499 3.9 39.8 1.0 CG2 B:THR1500 4.2 46.1 1.0 C B:THR1500 4.3 36.5 1.0 C B:PRO1499 4.3 35.4 1.0 CZ B:ARG1501 4.4 38.0 1.0 NE B:ARG1501 4.4 36.4 1.0 CA B:PRO1499 4.5 38.8 1.0 CB B:ARG1501 4.5 33.3 1.0 CG B:PRO1499 4.5 38.4 1.0 CG B:ARG1501 4.6 36.8 1.0 N B:MET1498 4.6 32.2 1.0 O B:MET1497 4.6 33.0 1.0 CG B:MET1498 4.6 39.4 1.0 CA B:ARG1501 4.7 34.4 1.0 OE1 B:GLU1437 4.9 32.5 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.