Chlorine in PDB 5r7x: Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B

The structure of Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B, PDB code: 5r7x 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)	47.48 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	57.810, 93.790, 93.250, 90.00, 107.96, 90.00
R / Rfree (%)	18.7 / 20.7

The structure of Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Chlorine atom in the Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B (pdb code 5r7x). 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 of Ground-State Model of Human JMJD1B, PDB code: 5r7x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B


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 of Ground-State Model of Human JMJD1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1801 b:21.6 occ:1.00 O A:HOH2272 3.2 39.9 1.0 O A:HOH2143 3.2 22.4 1.0 O A:HOH1988 3.3 20.6 1.0 N A:GLU1513 3.4 17.9 1.0 O A:HOH2182 3.4 46.5 1.0 C A:LEU1511 3.5 18.1 1.0 CA A:LEU1511 3.6 16.6 1.0 CB A:GLU1513 3.7 22.2 1.0 N A:PRO1512 3.7 17.8 1.0 CD A:PRO1512 3.8 18.6 1.0 CG A:GLU1513 3.9 25.8 1.0 CD1 A:LEU1511 3.9 18.4 1.0 O A:LEU1511 4.0 16.4 1.0 CA A:GLU1513 4.1 18.4 1.0 CB A:LEU1511 4.2 16.3 1.0 CB A:TRP1402 4.3 17.8 1.0 CG A:PRO1512 4.4 20.9 1.0 CD2 A:TYR1514 4.4 15.2 1.0 C A:PRO1512 4.4 19.4 1.0 OE2 A:GLU1513 4.5 30.9 1.0 N A:TYR1514 4.6 16.6 1.0 CA A:PRO1512 4.6 18.4 1.0 CD A:GLU1513 4.7 34.1 1.0 O A:HOH1989 4.7 30.8 1.0 CG A:LEU1511 4.7 16.3 1.0 N A:LEU1511 4.8 17.2 1.0 CE2 A:TYR1514 4.8 17.0 1.0 C A:GLU1513 4.8 16.4 1.0 CG A:TRP1402 5.0 19.1 1.0

Chlorine binding site 2 out of 5 in the Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B


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 of Ground-State Model of Human JMJD1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1802 b:37.8 occ:1.00 O A:HOH2119 3.1 43.7 1.0 CA A:MET1498 3.3 29.4 1.0 NH1 A:ARG1501 3.3 31.1 1.0 C A:MET1498 3.3 31.4 1.0 N A:THR1500 3.3 26.3 1.0 CD A:ARG1501 3.5 35.8 1.0 N A:ARG1501 3.5 27.2 1.0 CB A:THR1500 3.6 35.5 1.0 N A:PRO1499 3.6 30.4 1.0 O A:MET1498 3.7 27.3 1.0 CB A:MET1498 3.7 29.1 1.0 CA A:THR1500 3.9 29.3 1.0 O A:HOH2225 3.9 44.6 1.0 CD A:PRO1499 3.9 32.6 1.0 OG1 A:THR1500 4.1 35.5 1.0 C A:THR1500 4.2 29.9 1.0 C A:PRO1499 4.3 29.4 1.0 CZ A:ARG1501 4.3 33.5 1.0 CB A:ARG1501 4.3 28.1 1.0 NE A:ARG1501 4.4 33.9 1.0 CG A:ARG1501 4.5 33.8 1.0 CA A:PRO1499 4.5 29.1 1.0 CG A:MET1498 4.6 29.2 1.0 CA A:ARG1501 4.6 26.5 1.0 N A:MET1498 4.6 25.6 1.0 CG A:PRO1499 4.7 30.2 1.0 O A:MET1497 4.7 28.9 1.0 CG2 A:THR1500 4.8 36.1 1.0

Chlorine binding site 3 out of 5 in the Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B


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 of Ground-State Model of Human JMJD1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1803 b:36.7 occ:1.00 O A:HOH2205 3.1 56.0 1.0 N A:ASN1558 3.2 17.8 1.0 NZ A:LYS1484 3.5 29.3 1.0 O A:HOH2030 3.5 56.9 1.0 OE1 A:GLN1650 3.6 45.4 1.0 CA A:THR1557 3.7 19.1 1.0 C A:THR1557 3.9 18.4 1.0 CB A:ASN1558 3.9 19.5 1.0 CG A:GLN1650 4.0 29.8 1.0 CA A:ASN1558 4.1 18.1 1.0 CG2 A:THR1557 4.2 24.7 1.0 O A:THR1556 4.2 20.4 1.0 CD A:GLN1650 4.2 32.5 1.0 CG A:ASN1558 4.3 21.8 1.0 O A:HOH2278 4.4 45.9 1.0 CB A:THR1557 4.4 23.1 1.0 ND2 A:ASN1558 4.5 25.6 1.0 O A:GLN1650 4.5 23.4 1.0 O A:HOH2115 4.6 36.2 1.0 N A:THR1557 4.7 18.7 1.0 O A:ASN1558 4.8 18.0 1.0 OG1 A:THR1557 4.8 22.3 1.0 C A:THR1556 4.9 20.1 1.0 CE A:LYS1484 4.9 30.9 1.0 OD1 A:ASN1558 4.9 21.0 1.0 C A:ASN1558 5.0 16.2 1.0

Chlorine binding site 4 out of 5 in the Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B


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 of Ground-State Model of Human JMJD1B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1804 b:42.4 occ:1.00 O A:HOH2238 3.0 28.9 1.0 NE2 A:HIS1712 3.0 23.4 1.0 O A:HOH2092 3.1 18.1 1.0 O A:HOH2076 3.1 33.8 1.0 CD2 A:HIS1709 3.8 18.4 1.0 CE1 A:HIS1712 3.9 20.2 1.0 CD2 A:HIS1712 3.9 23.8 1.0 O A:HOH2175 4.2 50.9 1.0 NE2 A:HIS1709 4.4 21.4 1.0 O A:HOH2174 4.5 19.2 1.0 O A:HOH2073 4.6 16.8 1.0 CG A:HIS1709 4.6 17.2 1.0 O A:HOH2093 4.8 39.2 1.0 CB A:ALA1619 4.8 17.5 1.0 CA A:GLY1412 4.9 20.3 1.0 O A:HOH2223 5.0 31.3 1.0

Chlorine binding site 5 out of 5 in the Pandda Analysis Group Deposition of Ground-State Model of Human JMJD1B


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 of Ground-State Model of Human JMJD1B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1801 b:41.1 occ:1.00 OG1 B:THR1500 2.7 40.1 1.0 CA B:MET1498 3.3 31.3 1.0 C B:MET1498 3.3 31.3 1.0 NH1 B:ARG1501 3.3 35.8 1.0 N B:THR1500 3.4 30.0 1.0 CD B:ARG1501 3.4 36.2 1.0 N B:PRO1499 3.6 29.6 1.0 N B:ARG1501 3.6 28.4 1.0 CB B:THR1500 3.7 32.9 1.0 O B:MET1498 3.8 31.3 1.0 CB B:MET1498 3.8 30.9 1.0 CD B:PRO1499 3.9 33.7 1.0 CA B:THR1500 3.9 30.9 1.0 CG2 B:THR1500 4.2 31.7 1.0 C B:THR1500 4.3 29.7 1.0 C B:PRO1499 4.3 30.9 1.0 CZ B:ARG1501 4.3 32.8 1.0 NE B:ARG1501 4.4 32.8 1.0 CB B:ARG1501 4.4 27.7 1.0 CG B:ARG1501 4.5 31.3 1.0 CA B:PRO1499 4.5 31.1 1.0 CG B:PRO1499 4.5 34.4 1.0 N B:MET1498 4.6 32.2 1.0 CG B:MET1498 4.6 33.1 1.0 O B:MET1497 4.6 29.8 1.0 CA B:ARG1501 4.6 29.1 1.0 OE1 B:GLU1437 4.9 32.4 1.0 CZ B:PHE1438 5.0 30.0 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 Ground-State Model For Human JMJD1B Screened Against the Dspl Fragment Library To Be Published.