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Fluorine in PDB 7qk4: Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683)

Enzymatic activity of Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683)

All present enzymatic activity of Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683):
2.1.1.356;

Protein crystallography data

The structure of Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683), PDB code: 7qk4 was solved by K.Zhao, M.Zhao, X.Luo, H.Zhang, C.Scheufler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.97 / 1.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 50.456, 91.202, 179.016, 90, 90, 90
R / Rfree (%) 18.2 / 20.6

Other elements in 7qk4:

The structure of Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683) also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683) (pdb code 7qk4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683), PDB code: 7qk4:

Fluorine binding site 1 out of 1 in 7qk4

Go back to Fluorine Binding Sites List in 7qk4
Fluorine binding site 1 out of 1 in the Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Eed in Complex with PRC2 Allosteric Inhibitor Compound 22 (MAK683) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F504

b:14.3
occ:1.00
 F27 A:EJR504 0.0 14.3 1.0
C23 A:EJR504 1.3 13.2 1.0
C22 A:EJR504 2.4 12.6 1.0
C18 A:EJR504 2.4 12.8 1.0
C17 A:EJR504 2.9 12.7 1.0
N10 A:EJR504 3.0 12.9 1.0
CB A:ASN194 3.1 13.4 1.0
O A:LEU240 3.1 13.9 1.0
CG A:ASN194 3.2 15.1 1.0
OD1 A:ASN194 3.3 14.9 1.0
NH2 A:ARG367 3.5 23.8 0.5
C19 A:EJR504 3.6 13.8 1.0
C21 A:EJR504 3.6 12.9 1.0
CD1 A:TYR365 3.7 15.4 1.0
O A:ASN194 3.7 14.0 1.0
CE1 A:TYR365 3.8 16.3 1.0
NH1 A:ARG367 3.9 17.8 0.5
ND2 A:ASN194 3.9 14.8 1.0
CA A:ASN194 3.9 13.1 1.0
C A:LEU240 4.0 13.5 1.0
CA A:LEU240 4.0 13.6 1.0
C5 A:EJR504 4.1 13.8 1.0
CB A:LEU240 4.1 15.4 1.0
C20 A:EJR504 4.1 13.6 1.0
C A:ASN194 4.2 12.8 1.0
CG A:LEU240 4.2 19.8 1.0
NH2 A:ARG367 4.4 13.5 0.5
CZ A:ARG367 4.4 23.7 0.5
CZ A:ARG367 4.4 18.2 0.5
N6 A:EJR504 4.8 13.5 1.0
N4 A:EJR504 4.8 15.1 1.0
C9 A:EJR504 4.9 16.4 1.0
CG A:TYR365 5.0 14.3 1.0
O A:ASP310 5.0 14.2 1.0

Reference:

Y.Huang, M.Sendzik, J.Zhang, Z.Gao, Y.Sun, L.Wang, J.Gu, K.Zhao, Z.Yu, L.Zhang, Q.Zhang, J.Blanz, Z.Chen, V.Dubost, D.Fang, L.Feng, X.Fu, M.Kiffe, L.Li, F.Luo, X.Luo, Y.Mi, P.Mistry, D.Pearson, A.Piaia, C.Scheufler, R.Terranova, A.Weiss, J.Zeng, H.Zhang, J.Zhang, M.Zhao, M.P.Dillon, S.Jeay, W.Qi, J.Moggs, C.Pissot-Soldermann, E.Li, P.Atadja, A.Lingel, C.Oyang. Discovery of the Clinical Candidate MAK683: An Eed-Directed, Allosteric, and Selective PRC2 Inhibitor For the Treatment of Advanced Malignancies. J.Med.Chem. V. 65 5317 2022.
ISSN: ISSN 0022-2623
PubMed: 35352560
DOI: 10.1021/ACS.JMEDCHEM.1C02148
Page generated: Fri Aug 2 11:30:00 2024

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