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Chlorine in PDB 5ij8: Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor

Enzymatic activity of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor

All present enzymatic activity of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor:
2.1.1.43;

Protein crystallography data

The structure of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor, PDB code: 5ij8 was solved by K.S.Gajiwala, A.Brooun, Y.-L.Deng, W.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 91.28 / 2.99
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 71.331, 115.133, 153.939, 90.00, 103.35, 90.00
R / Rfree (%) 18.8 / 24

Other elements in 5ij8:

The structure of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 14 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor (pdb code 5ij8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor, PDB code: 5ij8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5ij8

Go back to Chlorine Binding Sites List in 5ij8
Chlorine binding site 1 out of 4 in the Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9001

b:53.8
occ:1.00
 CL7 A:6BN9001 0.0 53.8 1.0
C6 A:6BN9001 1.7 47.1 1.0
C1 A:6BN9001 2.7 45.4 1.0
C5 A:6BN9001 2.7 48.0 1.0
O25 A:6BN9001 2.8 48.1 1.0
O23 A:6BN9001 3.0 48.6 1.0
C8 A:6BN9001 3.1 48.1 1.0
C2 A:6BN9001 4.0 43.9 1.0
CG2 A:THR678 4.0 43.5 1.0
C4 A:6BN9001 4.0 45.8 1.0
CB A:TYR111 4.0 40.8 1.0
CE2 A:PHE665 4.1 50.7 1.0
O A:THR678 4.1 52.0 1.0
C26 A:6BN9001 4.2 43.4 1.0
N9 A:6BN9001 4.4 44.5 1.0
CD2 A:TYR111 4.4 44.6 1.0
C3 A:6BN9001 4.5 46.9 1.0
CD2 A:PHE665 4.5 49.0 1.0
CG A:TYR111 4.6 43.4 1.0
C31 A:6BN9001 4.6 45.0 1.0
C21 A:6BN9001 4.6 27.9 1.0
N A:TYR111 4.7 40.1 1.0
NH2 A:ARG685 4.7 57.7 1.0
C27 A:6BN9001 4.8 39.8 1.0
CA A:THR678 4.8 44.7 1.0
CA A:TYR111 4.8 39.5 1.0
C A:THR678 4.8 51.4 1.0
NH1 A:ARG685 4.9 47.1 1.0
CB A:THR678 4.9 48.3 1.0
O A:TYR111 4.9 43.5 1.0

Chlorine binding site 2 out of 4 in 5ij8

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Chlorine binding site 2 out of 4 in the Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl9001

b:52.8
occ:1.00
 CL A:6BN9001 0.0 52.8 1.0
C3 A:6BN9001 1.7 46.9 1.0
C2 A:6BN9001 2.7 43.9 1.0
C4 A:6BN9001 2.7 45.8 1.0
C11 A:6BN9001 3.1 41.8 1.0
O A:TYR661 3.7 62.5 1.0
CB A:TYR661 3.7 52.1 1.0
C1 A:6BN9001 3.9 45.4 1.0
C5 A:6BN9001 4.0 48.0 1.0
CD1 A:TYR661 4.1 51.2 1.0
SG A:CYS663 4.2 69.2 1.0
CE2 A:TYR111 4.2 44.9 1.0
CG A:TYR661 4.4 50.5 1.0
CG2 A:ILE109 4.5 38.5 1.0
C10 A:6BN9001 4.5 41.8 1.0
C6 A:6BN9001 4.5 47.1 1.0
C A:TYR661 4.6 60.9 1.0
CA A:TYR661 4.6 53.3 1.0
CD2 A:TYR111 4.8 44.6 1.0

Chlorine binding site 3 out of 4 in 5ij8

Go back to Chlorine Binding Sites List in 5ij8
Chlorine binding site 3 out of 4 in the Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl9001

b:58.1
occ:1.00
 CL7 B:6BN9001 0.0 58.1 1.0
C6 B:6BN9001 1.7 54.4 1.0
C1 B:6BN9001 2.7 54.4 1.0
C5 B:6BN9001 2.7 50.1 1.0
O25 B:6BN9001 2.8 58.0 1.0
O23 B:6BN9001 3.0 47.0 1.0
C8 B:6BN9001 3.1 47.2 1.0
CG2 B:THR678 3.9 46.2 1.0
C2 B:6BN9001 4.0 51.1 1.0
C4 B:6BN9001 4.0 48.6 1.0
CB B:TYR111 4.0 44.7 1.0
CE2 B:PHE665 4.1 61.9 1.0
O B:THR678 4.1 55.7 1.0
C26 B:6BN9001 4.2 60.2 1.0
N9 B:6BN9001 4.4 47.2 1.0
CD2 B:TYR111 4.4 48.1 1.0
CD2 B:PHE665 4.5 59.1 1.0
C3 B:6BN9001 4.5 49.4 1.0
CG B:TYR111 4.6 46.9 1.0
C31 B:6BN9001 4.6 62.5 1.0
C21 B:6BN9001 4.6 36.0 1.0
N B:TYR111 4.7 44.0 1.0
NH2 B:ARG685 4.7 66.0 1.0
C27 B:6BN9001 4.8 64.0 1.0
CA B:THR678 4.8 50.2 1.0
C B:THR678 4.8 56.0 1.0
CA B:TYR111 4.9 42.9 1.0
O B:TYR111 4.9 46.4 1.0
CB B:THR678 4.9 52.8 1.0
NH1 B:ARG685 4.9 42.3 1.0

Chlorine binding site 4 out of 4 in 5ij8

Go back to Chlorine Binding Sites List in 5ij8
Chlorine binding site 4 out of 4 in the Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of the Primary Oncogenic Mutant Y641N Hs/ACPRC2 in Complex with A Pyridone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl9001

b:51.9
occ:1.00
 CL B:6BN9001 0.0 51.9 1.0
C3 B:6BN9001 1.7 49.4 1.0
C2 B:6BN9001 2.7 51.1 1.0
C4 B:6BN9001 2.7 48.6 1.0
C11 B:6BN9001 3.1 46.1 1.0
O B:TYR661 3.8 68.2 1.0
CB B:TYR661 3.8 60.9 1.0
C1 B:6BN9001 3.9 54.4 1.0
C5 B:6BN9001 4.0 50.1 1.0
CD1 B:TYR661 4.1 63.4 1.0
SG B:CYS663 4.2 80.5 1.0
CE2 B:TYR111 4.2 49.1 1.0
CG B:TYR661 4.4 62.4 1.0
CG2 B:ILE109 4.5 42.7 1.0
C10 B:6BN9001 4.5 45.5 1.0
C6 B:6BN9001 4.5 54.4 1.0
C B:TYR661 4.6 69.0 1.0
CA B:TYR661 4.6 60.7 1.0
CD2 B:TYR111 4.8 48.1 1.0

Reference:

A.Brooun, K.S.Gajiwala, Y.L.Deng, W.Liu, B.Bolanos, P.Bingham, Y.A.He, W.Diehl, N.Grable, P.P.Kung, S.Sutton, K.A.Maegley, X.Yu, A.E.Stewart. Polycomb Repressive Complex 2 Structure with Inhibitor Reveals A Mechanism of Activation and Drug Resistance. Nat Commun V. 7 11384 2016.
ISSN: ESSN 2041-1723
PubMed: 27122193
DOI: 10.1038/NCOMMS11384
Page generated: Sat Dec 12 11:50:51 2020

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