Chlorine in PDB 7wcv: Co-Crystal Structure of Fto Bound to 6E

All present enzymatic activity of Co-Crystal Structure of Fto Bound to 6E:
1.14.11.53;

The structure of Co-Crystal Structure of Fto Bound to 6E, PDB code: 7wcv was solved by C.-G.Yang, J.H.Gan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.82 / 2.30
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	141.759, 141.759, 83.74, 90, 90, 120
R / Rfree (%)	20.3 / 24.1

The structure of Co-Crystal Structure of Fto Bound to 6E also contains other interesting chemical elements:

Manganese

(Mn)

1 atom

The binding sites of Chlorine atom in the Co-Crystal Structure of Fto Bound to 6E (pdb code 7wcv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of Fto Bound to 6E, PDB code: 7wcv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystal Structure of Fto Bound to 6E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of Fto Bound to 6E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:78.2 occ:1.00 CL1 A:943603 0.0 78.2 1.0 C02 A:943603 1.7 78.6 1.0 C03 A:943603 2.7 75.0 1.0 C14 A:943603 2.7 79.8 1.0 N15 A:943603 3.0 75.5 1.0 O23 A:943603 3.5 75.5 1.0 C16 A:943603 3.6 76.7 1.0 C12 A:943603 4.0 83.0 1.0 C04 A:943603 4.0 75.7 1.0 C21 A:943603 4.1 78.3 1.0 CB A:SER229 4.1 58.6 1.0 C22 A:943603 4.1 77.3 1.0 CB A:HIS231 4.2 47.7 1.0 O A:SER229 4.2 51.3 1.0 C17 A:943603 4.3 73.3 1.0 N A:SER229 4.5 59.2 1.0 C11 A:943603 4.5 77.1 1.0 O A:TRP230 4.6 57.1 1.0 C A:SER229 4.6 52.2 1.0 CG A:HIS231 4.6 50.7 1.0 CA A:SER229 4.6 57.5 1.0 ND1 A:HIS231 4.7 52.3 1.0 CG1 A:VAL228 4.8 58.8 1.0

Chlorine binding site 2 out of 2 in the Co-Crystal Structure of Fto Bound to 6E


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of Fto Bound to 6E within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:93.0 occ:1.00 CL2 A:943603 0.0 93.0 1.0 C12 A:943603 1.7 83.0 1.0 C11 A:943603 2.7 77.1 1.0 C14 A:943603 2.7 79.8 1.0 N15 A:943603 3.0 75.5 1.0 NH1 A:ARG96 3.5 84.3 1.0 C17 A:943603 3.7 73.3 1.0 C16 A:943603 3.7 76.7 1.0 CG2 A:THR92 3.7 69.6 1.0 C04 A:943603 4.0 75.7 1.0 C02 A:943603 4.0 78.6 1.0 CB A:THR92 4.1 70.7 1.0 CG1 A:VAL228 4.3 58.8 1.0 CZ A:ARG96 4.3 81.6 1.0 C03 A:943603 4.5 75.0 1.0 CG2 A:VAL228 4.7 60.1 1.0 CD A:PRO93 4.7 91.5 1.0 CE2 A:TYR108 4.8 72.3 1.0 NH2 A:ARG96 4.8 80.9 1.0 C18 A:943603 4.9 76.5 1.0 CA A:THR92 4.9 74.8 1.0 C21 A:943603 4.9 78.3 1.0

Z.Liu, Z.Duan, D.Zhang, P.Xiao, T.Zhang, H.Xu, C.H.Wang, G.W.Rao, J.Gan, Y.Huang, C.G.Yang, Z.Dong. Structure-Activity Relationships and Antileukemia Effects of the Tricyclic Benzoic Acid Fto Inhibitors. J.Med.Chem. V. 65 10638 2022.
ISSN: ISSN 0022-2623
PubMed: 35793358
DOI: 10.1021/ACS.JMEDCHEM.2C00848