Chlorine in PDB 6h4u: Crystal Structure of Human KDM4A in Complex with Compound 34B

The structure of Crystal Structure of Human KDM4A in Complex with Compound 34B, PDB code: 6h4u was solved by Y.V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.30 / 2.21
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.966, 104.220, 145.035, 90.00, 99.57, 90.00
R / Rfree (%)	17.6 / 20.8

The structure of Crystal Structure of Human KDM4A in Complex with Compound 34B also contains other interesting chemical elements:

Zinc

(Zn)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human KDM4A in Complex with Compound 34B (pdb code 6h4u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human KDM4A in Complex with Compound 34B, PDB code: 6h4u:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human KDM4A in Complex with Compound 34B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human KDM4A in Complex with Compound 34B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:89.1 occ:1.00 NH1 A:ARG98 3.6 76.6 1.0 O A:HOH704 3.8 76.3 1.0 O A:TYR59 3.8 60.7 1.0 NE A:ARG98 4.1 70.3 1.0 CE1 A:PHE202 4.1 51.7 1.0 CZ A:PHE202 4.3 50.4 1.0 CZ A:ARG98 4.3 82.6 1.0 CE2 A:PHE283 4.4 52.0 1.0 CD1 A:PHE202 4.5 51.1 1.0 O A:HOH655 4.6 64.1 1.0 O A:HOH705 4.8 63.0 1.0 C A:TYR59 4.9 61.4 1.0 CE2 A:PHE202 4.9 52.0 1.0 CB A:TYR59 4.9 53.6 1.0 CZ A:PHE283 5.0 49.2 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human KDM4A in Complex with Compound 34B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human KDM4A in Complex with Compound 34B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl406 b:86.9 occ:1.00 CE1 B:PHE202 3.9 51.8 1.0 CZ B:PHE202 4.0 50.7 1.0 NH1 B:ARG98 4.1 74.4 1.0 O B:TYR59 4.1 61.7 1.0 CE2 B:PHE283 4.2 51.4 1.0 NE B:ARG98 4.2 72.2 1.0 CD1 B:PHE202 4.4 50.6 1.0 CE2 B:PHE202 4.6 52.8 1.0 CZ B:ARG98 4.6 85.1 1.0 CZ B:PHE283 4.6 49.5 1.0 O B:HOH655 4.7 61.2 1.0 CG B:PHE202 5.0 47.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human KDM4A in Complex with Compound 34B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human KDM4A in Complex with Compound 34B within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl406 b:98.3 occ:0.90 NH1 C:ARG98 3.1 78.9 1.0 NH2 C:ARG98 4.0 72.8 1.0 CZ C:ARG98 4.0 89.8 1.0 O C:TYR59 4.0 75.6 1.0 CB C:TYR59 4.2 63.9 1.0 CE1 C:PHE202 4.2 54.6 1.0 CD1 C:PHE202 4.3 53.2 1.0 CZ C:PHE202 4.4 54.3 1.0 O C:HOH658 4.6 61.6 1.0 CG C:PHE202 4.7 50.9 1.0 C C:TYR59 4.7 76.3 1.0 CE2 C:PHE202 4.7 56.7 1.0 CD2 C:PHE202 4.8 53.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human KDM4A in Complex with Compound 34B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human KDM4A in Complex with Compound 34B within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl405 b:75.8 occ:1.00 NH2 D:ARG98 3.6 62.1 1.0 O D:TYR59 3.9 64.9 1.0 O D:HOH519 4.2 53.1 1.0 CE1 D:PHE202 4.3 58.0 1.0 CE2 D:PHE283 4.3 59.3 1.0 CZ D:PHE202 4.5 57.5 1.0 OD1 D:ASP63 4.6 79.3 1.0 CD D:ARG98 4.7 58.1 1.0 CZ D:ARG98 4.7 72.2 1.0 CZ D:PHE283 4.8 56.6 1.0 CD1 D:PHE202 4.9 56.5 1.0 C D:TYR59 4.9 65.6 1.0

Y.V.Le Bihan, R.M.Lanigan, B.Atrash, M.G.Mclaughlin, S.Velupillai, A.G.Malcolm, K.S.England, G.F.Ruda, N.Y.Mok, A.Tumber, K.Tomlin, H.Saville, E.Shehu, C.Mcandrew, L.Carmichael, J.M.Bennett, F.Jeganathan, P.Eve, A.Donovan, A.Hayes, F.Wood, F.I.Raynaud, O.Fedorov, P.E.Brennan, R.Burke, R.L.M.Van Montfort, O.W.Rossanese, J.Blagg, V.Bavetsias. C8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-Ones: Studies Towards the Identification of Potent, Cell Penetrant Jumonji C Domain Containing Histone Lysine Demethylase 4 Subfamily (KDM4) Inhibitors, Compound Profiling in Cell-Based Target Engagement Assays. Eur.J.Med.Chem. V. 177 316 2019.
ISSN: ISSN 0223-5234
PubMed: 31158747
DOI: 10.1016/J.EJMECH.2019.05.041