Chlorine in PDB 5rae: Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A, PDB code: 5rae 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)	54.43 / 1.88
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.270, 93.430, 92.860, 90.00, 107.55, 90.00
R / Rfree (%)	18 / 22.2

The structure of Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A 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 FM001558A (pdb code 5rae). 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 FM001558A, PDB code: 5rae:
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 FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:25.7 occ:1.00 O A:HOH2083 3.2 25.2 1.0 O A:HOH2141 3.2 23.9 1.0 O A:HOH2255 3.3 52.2 1.0 O A:HOH2163 3.4 51.6 1.0 N A:GLU1513 3.4 24.3 1.0 CB A:GLU1513 3.6 26.5 1.0 C A:LEU1511 3.6 20.5 1.0 CA A:LEU1511 3.6 19.9 1.0 N A:PRO1512 3.7 23.9 1.0 CD A:PRO1512 3.7 25.1 1.0 CG A:GLU1513 3.8 35.6 1.0 CD1 A:LEU1511 4.0 21.3 1.0 O A:LEU1511 4.0 20.8 1.0 CA A:GLU1513 4.0 25.0 1.0 CB A:TRP1402 4.2 22.4 1.0 CB A:LEU1511 4.3 19.9 1.0 CD2 A:TYR1514 4.3 22.1 1.0 CG A:PRO1512 4.4 28.0 1.0 C A:PRO1512 4.4 24.7 1.0 N A:TYR1514 4.6 20.3 1.0 OE2 A:GLU1513 4.6 45.0 1.0 CA A:PRO1512 4.6 24.6 1.0 O A:HOH2033 4.7 32.5 1.0 CE2 A:TYR1514 4.7 22.3 1.0 CD A:GLU1513 4.7 46.8 1.0 CG A:LEU1511 4.8 22.0 1.0 C A:GLU1513 4.8 24.1 1.0 N A:LEU1511 4.8 20.0 1.0 CG A:TRP1402 4.9 23.9 1.0 CD1 A:TRP1402 5.0 26.2 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:41.9 occ:1.00 O A:HOH1940 3.2 49.2 1.0 NH1 A:ARG1501 3.3 34.3 1.0 C A:MET1498 3.4 36.4 1.0 N A:THR1500 3.4 30.6 1.0 CA A:MET1498 3.4 33.6 1.0 N A:ARG1501 3.6 32.9 1.0 CD A:ARG1501 3.6 36.3 1.0 CB A:THR1500 3.6 37.5 1.0 N A:PRO1499 3.7 42.9 1.0 O A:MET1498 3.7 37.2 1.0 CB A:MET1498 3.8 33.6 1.0 O A:HOH2233 3.9 51.2 1.0 CA A:THR1500 3.9 32.9 1.0 OG1 A:THR1500 3.9 40.1 1.0 CD A:PRO1499 4.0 41.2 1.0 C A:THR1500 4.2 33.1 1.0 C A:PRO1499 4.3 32.6 1.0 CZ A:ARG1501 4.3 36.8 1.0 CB A:ARG1501 4.4 32.0 1.0 NE A:ARG1501 4.4 37.4 1.0 CG A:ARG1501 4.5 36.6 1.0 CA A:PRO1499 4.6 38.2 1.0 CA A:ARG1501 4.6 32.0 1.0 CG A:PRO1499 4.7 40.7 1.0 O A:MET1497 4.7 31.3 1.0 CG A:MET1498 4.7 36.4 1.0 N A:MET1498 4.7 32.7 1.0 CG2 A:THR1500 4.9 38.9 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:36.7 occ:1.00 N A:ASN1558 3.2 20.9 1.0 NZ A:LYS1484 3.5 42.0 1.0 O A:HOH2200 3.5 42.8 1.0 OE1 A:GLN1650 3.5 39.4 1.0 CA A:THR1557 3.8 22.3 1.0 O A:HOH2098 3.9 52.4 1.0 CB A:ASN1558 4.0 22.7 1.0 C A:THR1557 4.0 21.3 1.0 CG A:GLN1650 4.0 37.3 1.0 CG2 A:THR1557 4.1 25.1 1.0 CD A:GLN1650 4.2 39.8 1.0 CA A:ASN1558 4.2 21.6 1.0 CG A:ASN1558 4.3 24.2 1.0 O A:HOH2270 4.3 52.5 1.0 O A:THR1556 4.4 21.3 1.0 ND2 A:ASN1558 4.4 25.2 1.0 CB A:THR1557 4.4 25.4 1.0 O A:HOH2146 4.6 42.0 1.0 O A:GLN1650 4.6 29.2 1.0 OG1 A:THR1557 4.7 26.6 1.0 O A:ASN1558 4.8 20.9 1.0 N A:THR1557 4.8 22.7 1.0 CE A:LYS1484 4.8 38.7 1.0 OD1 A:ASN1558 4.9 25.1 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1805 b:53.4 occ:1.00 NE2 A:HIS1712 2.8 26.4 1.0 O A:HOH2232 2.9 34.2 1.0 O A:HOH2049 2.9 20.3 1.0 O A:HOH2037 3.1 43.6 1.0 CD2 A:HIS1712 3.7 27.5 1.0 CD2 A:HIS1709 3.8 23.0 1.0 CE1 A:HIS1712 3.9 26.9 1.0 O A:HOH2185 4.0 53.4 1.0 NE2 A:HIS1709 4.3 24.4 1.0 O A:HOH2157 4.4 19.5 1.0 CG A:HIS1709 4.5 23.5 1.0 O A:HOH2262 4.5 60.4 1.0 O A:HOH1971 4.6 18.8 1.0 CB A:ALA1619 4.6 19.8 1.0 O A:ALA1685 4.9 18.8 1.0 CG A:HIS1712 4.9 27.5 1.0 ND1 A:HIS1712 4.9 25.3 1.0 O A:HOH2210 5.0 40.0 1.0 CA A:GLY1412 5.0 23.1 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition -- Crystal Structure of JMJD1B in Complex with FM001558A


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 FM001558A within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:40.2 occ:1.00 OG1 B:THR1500 3.0 54.1 1.0 C B:MET1498 3.3 41.9 1.0 CA B:MET1498 3.3 40.1 1.0 NH1 B:ARG1501 3.3 42.0 1.0 N B:THR1500 3.4 37.4 1.0 CD B:ARG1501 3.5 40.4 1.0 N B:ARG1501 3.5 37.6 1.0 N B:PRO1499 3.6 42.9 1.0 O B:MET1498 3.7 36.2 1.0 CB B:MET1498 3.8 42.8 1.0 CB B:THR1500 3.9 42.6 1.0 CD B:PRO1499 4.0 43.9 1.0 CA B:THR1500 4.0 38.9 1.0 CG2 B:THR1500 4.2 41.9 1.0 C B:THR1500 4.2 38.6 1.0 CZ B:ARG1501 4.3 40.3 1.0 C B:PRO1499 4.3 38.3 1.0 CB B:ARG1501 4.3 35.0 1.0 NE B:ARG1501 4.4 43.1 1.0 CG B:ARG1501 4.5 39.6 1.0 CG B:MET1498 4.5 47.9 1.0 CA B:ARG1501 4.6 36.5 1.0 CA B:PRO1499 4.6 42.5 1.0 N B:MET1498 4.7 36.4 1.0 O B:MET1497 4.7 35.8 1.0 CG B:PRO1499 4.8 46.9 1.0 OE1 B:GLU1437 4.9 33.6 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.