Nickel in PDB 5vmp: Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714

The structure of Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714, PDB code: 5vmp was solved by D.J.Hosfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.140, 101.429, 142.673, 90.00, 99.85, 90.00
R / Rfree (%)	19.3 / 26

The structure of Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 also contains other interesting chemical elements:

Zinc

(Zn)

4 atoms

The binding sites of Nickel atom in the Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 (pdb code 5vmp). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714, PDB code: 5vmp:
Jump to Nickel binding site number: 1; 2; 3; 4;

Nickel binding site 1 out of 4 in the Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni501 b:30.5 occ:1.00 OE2 A:GLU190 1.9 27.8 1.0 N3 A:9FJ503 2.0 25.5 1.0 NE2 A:HIS276 2.1 28.5 1.0 O A:HOH606 2.1 22.7 1.0 NE2 A:HIS188 2.2 23.1 1.0 O A:HOH631 2.2 19.9 1.0 C4 A:9FJ503 2.9 26.1 1.0 CE1 A:HIS276 2.9 28.4 1.0 C2 A:9FJ503 3.0 27.5 1.0 CD A:GLU190 3.0 30.9 1.0 CE1 A:HIS188 3.1 25.7 1.0 CD2 A:HIS188 3.1 25.6 1.0 CD2 A:HIS276 3.2 26.4 1.0 OE1 A:GLU190 3.4 31.2 1.0 ND1 A:HIS276 4.1 30.1 1.0 ND1 A:HIS188 4.2 25.1 1.0 C5 A:9FJ503 4.2 26.7 1.0 CG A:HIS276 4.2 28.0 1.0 CG A:HIS188 4.3 25.2 1.0 C1 A:9FJ503 4.3 27.2 1.0 CG A:GLU190 4.3 28.3 1.0 OG A:SER196 4.5 28.9 1.0 C6 A:9FJ503 4.8 26.3 1.0 CG2 A:THR270 4.9 26.4 1.0

Nickel binding site 2 out of 4 in the Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni501 b:31.8 occ:1.00 O B:HOH614 1.9 39.9 1.0 N3 B:9FJ503 2.1 31.6 1.0 OE2 B:GLU190 2.1 36.5 1.0 NE2 B:HIS188 2.2 28.4 1.0 NE2 B:HIS276 2.2 28.1 1.0 O B:HOH644 2.6 28.8 1.0 C4 B:9FJ503 2.9 31.3 1.0 CD B:GLU190 3.1 33.4 1.0 C2 B:9FJ503 3.1 31.9 1.0 CE1 B:HIS188 3.1 30.1 1.0 CD2 B:HIS188 3.1 30.8 1.0 CE1 B:HIS276 3.2 29.6 1.0 CD2 B:HIS276 3.2 29.2 1.0 OE1 B:GLU190 3.3 28.9 1.0 ND1 B:HIS188 4.2 30.5 1.0 C5 B:9FJ503 4.3 31.8 1.0 CG B:HIS188 4.3 29.9 1.0 ND1 B:HIS276 4.3 28.3 1.0 CG B:HIS276 4.4 30.6 1.0 C1 B:9FJ503 4.4 32.4 1.0 CG B:GLU190 4.5 33.5 1.0 OG B:SER196 4.8 26.2 1.0 C6 B:9FJ503 4.9 31.3 1.0

Nickel binding site 3 out of 4 in the Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ni501 b:30.0 occ:1.00 OE2 C:GLU190 2.0 28.5 1.0 N3 C:9FJ503 2.1 27.6 1.0 NE2 C:HIS188 2.1 21.1 1.0 O C:HOH604 2.1 23.7 1.0 NE2 C:HIS276 2.2 25.8 1.0 O C:HOH602 2.4 23.9 1.0 CE1 C:HIS188 2.9 21.6 1.0 C4 C:9FJ503 3.0 29.8 1.0 C2 C:9FJ503 3.0 26.2 1.0 CE1 C:HIS276 3.1 26.2 1.0 CD2 C:HIS188 3.1 23.2 1.0 CD C:GLU190 3.2 29.1 1.0 CD2 C:HIS276 3.2 25.9 1.0 OE1 C:GLU190 3.7 27.0 1.0 ND1 C:HIS188 4.1 22.6 1.0 CG C:HIS188 4.2 23.1 1.0 ND1 C:HIS276 4.2 25.4 1.0 C5 C:9FJ503 4.3 30.0 1.0 CG C:HIS276 4.3 26.2 1.0 C1 C:9FJ503 4.3 28.4 1.0 CG C:GLU190 4.4 29.7 1.0 OG C:SER196 4.6 35.2 1.0 C6 C:9FJ503 4.9 28.5 1.0

Nickel binding site 4 out of 4 in the Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of Crystal Structure of Human KDM4 with Small Molecule Inhibitor QC5714 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ni501 b:28.1 occ:1.00 OE2 D:GLU190 2.0 22.9 1.0 O D:HOH602 2.1 19.4 1.0 O D:HOH628 2.1 25.1 1.0 NE2 D:HIS276 2.1 27.7 1.0 NE2 D:HIS188 2.2 26.6 1.0 N3 D:9FJ503 2.2 27.5 1.0 C4 D:9FJ503 3.0 28.6 1.0 CE1 D:HIS188 3.0 28.2 1.0 CE1 D:HIS276 3.0 27.2 1.0 CD D:GLU190 3.1 25.8 1.0 C2 D:9FJ503 3.2 27.7 1.0 CD2 D:HIS276 3.2 28.0 1.0 CD2 D:HIS188 3.2 29.5 1.0 OE1 D:GLU190 3.5 27.6 1.0 ND1 D:HIS188 4.1 29.5 1.0 ND1 D:HIS276 4.2 26.4 1.0 CG D:HIS188 4.3 30.1 1.0 CG D:HIS276 4.3 28.0 1.0 C5 D:9FJ503 4.3 29.2 1.0 CG D:GLU190 4.4 25.8 1.0 C1 D:9FJ503 4.5 27.6 1.0 O D:HOH665 4.5 31.9 1.0 OG D:SER196 4.5 31.5 1.0 CG2 D:THR270 4.9 26.3 1.0 C6 D:9FJ503 5.0 28.3 1.0

Y.K.Chen, T.Bonaldi, A.Cuomo, J.R.Del Rosario, D.J.Hosfield, T.Kanouni, S.C.Kao, C.Lai, N.A.Lobo, J.Matuszkiewicz, A.Mcgeehan, S.M.O'connell, L.Shi, J.A.Stafford, R.K.Stansfield, J.M.Veal, M.S.Weiss, N.Y.Yuen, M.B.Wallace. Design of KDM4 Inhibitors with Antiproliferative Effects in Cancer Models. Acs Med Chem Lett V. 8 869 2017.
ISSN: ISSN 1948-5875
PubMed: 28835804
DOI: 10.1021/ACSMEDCHEMLETT.7B00220