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Zinc in PDB 5kr7: KDM4C Bound to Pyrazolo-Pyrimidine Scaffold

Protein crystallography data

The structure of KDM4C Bound to Pyrazolo-Pyrimidine Scaffold, PDB code: 5kr7 was solved by S.F.Bellon, F.Poy, J.W.Setser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.82 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 89.817, 89.876, 100.011, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23.4

Other elements in 5kr7:

The structure of KDM4C Bound to Pyrazolo-Pyrimidine Scaffold also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the KDM4C Bound to Pyrazolo-Pyrimidine Scaffold (pdb code 5kr7). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the KDM4C Bound to Pyrazolo-Pyrimidine Scaffold, PDB code: 5kr7:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5kr7

Go back to Zinc Binding Sites List in 5kr7
Zinc binding site 1 out of 2 in the KDM4C Bound to Pyrazolo-Pyrimidine Scaffold


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of KDM4C Bound to Pyrazolo-Pyrimidine Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn402

b:26.8
occ:1.00
NE2 A:HIS242 2.2 24.5 1.0
SG A:CYS236 2.3 25.1 1.0
SG A:CYS308 2.3 31.2 1.0
SG A:CYS310 2.3 41.5 1.0
CB A:CYS310 2.8 41.2 1.0
CD2 A:HIS242 3.1 25.0 1.0
CE1 A:HIS242 3.2 26.1 1.0
CB A:CYS308 3.2 30.4 1.0
CB A:CYS236 3.2 25.9 1.0
N A:CYS310 3.6 46.2 1.0
CA A:CYS310 3.8 47.2 1.0
CA A:CYS308 3.9 30.9 1.0
NE A:ARG311 3.9 65.3 1.0
N A:THR309 4.0 46.6 1.0
CD A:ARG311 4.0 69.6 1.0
C A:CYS308 4.2 38.7 1.0
ND1 A:HIS242 4.3 27.4 1.0
CG A:HIS242 4.3 26.2 1.0
CA A:CYS236 4.6 30.5 1.0
O A:ALA238 4.7 20.3 1.0
C A:THR309 4.7 56.0 1.0
N A:ARG311 4.8 52.5 1.0
CA A:PHE239 4.9 19.2 1.0
C A:CYS310 4.9 51.8 1.0
C A:ALA238 4.9 20.5 1.0
CA A:THR309 5.0 56.4 1.0

Zinc binding site 2 out of 2 in 5kr7

Go back to Zinc Binding Sites List in 5kr7
Zinc binding site 2 out of 2 in the KDM4C Bound to Pyrazolo-Pyrimidine Scaffold


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of KDM4C Bound to Pyrazolo-Pyrimidine Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn402

b:26.6
occ:1.00
NE2 B:HIS242 2.1 25.1 1.0
SG B:CYS236 2.3 24.9 1.0
SG B:CYS308 2.3 33.9 1.0
SG B:CYS310 2.4 37.5 1.0
CE1 B:HIS242 3.1 26.8 1.0
CD2 B:HIS242 3.1 24.1 1.0
CB B:CYS236 3.2 27.1 1.0
CB B:CYS308 3.4 28.3 1.0
CB B:CYS310 3.5 43.6 1.0
N B:CYS310 3.7 46.7 1.0
CD B:ARG311 3.9 64.4 1.0
CA B:CYS308 3.9 30.9 1.0
CA B:CYS310 4.0 46.6 1.0
NE B:ARG311 4.1 70.8 1.0
N B:THR309 4.2 46.5 1.0
ND1 B:HIS242 4.2 26.1 1.0
CG B:HIS242 4.2 27.0 1.0
C B:CYS308 4.3 37.5 1.0
N B:ARG311 4.4 48.9 1.0
C B:CYS310 4.5 47.3 1.0
CA B:CYS236 4.6 31.4 1.0
O B:ALA238 4.8 19.0 1.0
C B:THR309 4.9 63.6 1.0
CA B:PHE239 5.0 19.7 1.0

Reference:

V.S.Gehling, S.F.Bellon, J.C.Harmange, Y.Leblanc, F.Poy, S.Odate, S.Buker, F.Lan, S.Arora, K.E.Williamson, P.Sandy, R.T.Cummings, C.M.Bailey, L.Bergeron, W.Mao, A.Gustafson, Y.Liu, E.Vanderporten, J.E.Audia, P.Trojer, B.K.Albrecht. Identification of Potent, Selective KDM5 Inhibitors. Bioorg.Med.Chem.Lett. V. 26 4350 2016.
ISSN: ESSN 1464-3405
PubMed: 27476424
DOI: 10.1016/J.BMCL.2016.07.026
Page generated: Sun Oct 27 20:38:35 2024

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