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Zinc in PDB 5ly2: JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer)

Protein crystallography data

The structure of JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer), PDB code: 5ly2 was solved by R.Chowdhury, S.K.Madden, R.Hopkinson, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.67 / 2.43
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 58.306, 103.747, 142.367, 90.00, 99.14, 90.00
R / Rfree (%) 21.9 / 24.5

Other elements in 5ly2:

The structure of JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer) also contains other interesting chemical elements:

Nickel (Ni) 4 atoms
Chlorine (Cl) 5 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer) (pdb code 5ly2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer), PDB code: 5ly2:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 5ly2

Go back to Zinc Binding Sites List in 5ly2
Zinc binding site 1 out of 4 in the JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn502

b:38.0
occ:1.00
NE2 A:HIS240 2.2 40.9 1.0
SG A:CYS306 2.2 37.9 1.0
SG A:CYS308 2.3 42.8 1.0
SG A:CYS234 2.4 34.2 1.0
CE1 A:HIS240 3.1 38.3 1.0
CD2 A:HIS240 3.2 39.2 1.0
CB A:CYS234 3.2 42.0 1.0
CB A:CYS308 3.3 45.7 1.0
CB A:CYS306 3.4 38.8 1.0
N A:CYS308 3.5 45.1 1.0
CA A:CYS308 3.9 44.7 1.0
CA A:CYS306 3.9 42.0 1.0
O A:HOH662 4.0 42.6 1.0
N A:SER307 4.1 41.4 1.0
CZ2 E:TRP9 4.2 49.7 1.0
C A:CYS306 4.2 40.0 1.0
ND1 A:HIS240 4.2 37.1 1.0
CG A:HIS240 4.3 39.9 1.0
C A:CYS308 4.4 47.3 1.0
N A:ARG309 4.5 48.4 1.0
CA A:CYS234 4.6 43.6 1.0
CH2 E:TRP9 4.6 49.5 1.0
O A:ALA236 4.6 40.0 1.0
CG A:ARG309 4.7 49.2 1.0
C A:SER307 4.7 46.5 1.0

Zinc binding site 2 out of 4 in 5ly2

Go back to Zinc Binding Sites List in 5ly2
Zinc binding site 2 out of 4 in the JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn403

b:40.2
occ:1.00
SG B:CYS306 2.1 39.3 1.0
NE2 B:HIS240 2.2 37.3 1.0
SG B:CYS234 2.3 42.7 1.0
SG B:CYS308 2.4 42.7 1.0
CB B:CYS234 3.0 46.9 1.0
CD2 B:HIS240 3.2 38.2 1.0
CE1 B:HIS240 3.2 36.4 1.0
CB B:CYS306 3.4 45.5 1.0
CB B:CYS308 3.5 45.5 1.0
N B:CYS308 3.6 45.2 1.0
CA B:CYS306 3.9 45.6 1.0
N B:SER307 3.9 44.3 1.0
CA B:CYS308 4.1 46.9 1.0
CZ2 F:TRP9 4.1 47.2 1.0
C B:CYS306 4.3 44.8 1.0
ND1 B:HIS240 4.3 36.1 1.0
CG B:HIS240 4.3 36.7 1.0
CA B:CYS234 4.4 49.5 1.0
O1 B:GOL407 4.5 48.8 1.0
N B:ARG309 4.6 48.2 1.0
C B:CYS308 4.6 48.2 1.0
CH2 F:TRP9 4.7 47.2 1.0
C B:SER307 4.7 47.9 1.0
O B:ALA236 4.8 34.7 1.0
CA B:SER307 4.9 47.9 1.0
CA B:PHE237 5.0 36.4 1.0

Zinc binding site 3 out of 4 in 5ly2

Go back to Zinc Binding Sites List in 5ly2
Zinc binding site 3 out of 4 in the JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn502

b:36.3
occ:1.00
NE2 C:HIS240 2.2 37.0 1.0
SG C:CYS306 2.3 37.1 1.0
SG C:CYS234 2.4 37.4 1.0
SG C:CYS308 2.4 42.1 1.0
CD2 C:HIS240 3.2 34.4 1.0
CE1 C:HIS240 3.2 36.0 1.0
CB C:CYS234 3.3 44.9 1.0
CB C:CYS306 3.4 37.3 1.0
N C:CYS308 3.8 50.6 1.0
N C:SER307 3.9 45.9 1.0
CA C:CYS306 3.9 40.6 1.0
CB C:CYS308 4.0 47.1 1.0
CZ2 G:TRP9 4.1 43.1 1.0
C C:CYS306 4.3 43.9 1.0
ND1 C:HIS240 4.3 35.7 1.0
CG C:HIS240 4.3 33.9 1.0
CH2 G:TRP9 4.4 45.5 1.0
CA C:CYS308 4.5 50.8 1.0
CA C:CYS234 4.7 44.3 1.0
O C:ALA236 4.8 29.2 1.0
C C:SER307 4.8 51.1 1.0
CA C:PHE237 4.8 32.7 1.0
CA C:SER307 4.9 48.9 1.0

Zinc binding site 4 out of 4 in 5ly2

Go back to Zinc Binding Sites List in 5ly2
Zinc binding site 4 out of 4 in the JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of JMJD2A/ KDM4A Complexed with Ni(II), Nog and Macrocyclic Peptide Inhibitor CP2_R6KME3 (13-Mer) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn403

b:46.4
occ:1.00
NE2 D:HIS240 2.1 47.1 1.0
SG D:CYS234 2.3 45.2 1.0
SG D:CYS308 2.3 52.8 1.0
SG D:CYS306 2.4 48.4 1.0
CE1 D:HIS240 2.8 42.9 1.0
CB D:CYS234 2.9 47.8 1.0
CD2 D:HIS240 3.4 43.0 1.0
CB D:CYS306 3.4 47.6 1.0
CB D:CYS308 3.5 57.1 1.0
N D:CYS308 3.8 54.9 1.0
ND1 D:HIS240 4.0 44.5 1.0
CA D:CYS306 4.1 49.4 1.0
CA D:CYS308 4.1 57.2 1.0
N D:SER307 4.2 55.6 1.0
CG D:HIS240 4.3 42.9 1.0
CA D:CYS234 4.4 48.1 1.0
CZ2 H:TRP9 4.4 56.0 1.0
C D:CYS306 4.4 51.7 1.0
C D:CYS308 4.6 59.7 1.0
O D:ALA236 4.8 34.5 1.0
CA D:PHE237 4.8 37.6 1.0
C D:SER307 4.9 56.1 1.0
N D:ARG309 5.0 59.9 1.0

Reference:

A.Kawamura, M.Munzel, T.Kojima, C.Yapp, B.Bhushan, Y.Goto, A.Tumber, T.Katoh, O.N.King, T.Passioura, L.J.Walport, S.B.Hatch, S.Madden, S.Muller, P.E.Brennan, R.Chowdhury, R.J.Hopkinson, H.Suga, C.J.Schofield. Highly Selective Inhibition of Histone Demethylases By De Novo Macrocyclic Peptides. Nat Commun V. 8 14773 2017.
ISSN: ESSN 2041-1723
PubMed: 28382930
DOI: 10.1038/NCOMMS14773
Page generated: Wed Dec 16 06:31:06 2020

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