Bromine in PDB 8fec: Structure of J-Pkac Chimera Complexed with Aplithianine Derivative

All present enzymatic activity of Structure of J-Pkac Chimera Complexed with Aplithianine Derivative:
2.7.11.11;

The structure of Structure of J-Pkac Chimera Complexed with Aplithianine Derivative, PDB code: 8fec was solved by L.Du, B.A.P.Wilson, N.Li, J.A.Martinez Fiesco, M.Dalilian, D.Wang, E.A.Smith, A.Wamiru, E.I.Goncharova, P.Zhang, B.R.O'keefe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.53 / 2.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.64, 59.1, 91.008, 88.95, 86.14, 89.86
R / Rfree (%)	20.8 / 28.7

The binding sites of Bromine atom in the Structure of J-Pkac Chimera Complexed with Aplithianine Derivative (pdb code 8fec). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of J-Pkac Chimera Complexed with Aplithianine Derivative, PDB code: 8fec:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of J-Pkac Chimera Complexed with Aplithianine Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of J-Pkac Chimera Complexed with Aplithianine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:93.4 occ:1.00 BR01 A:XU0501 0.0 93.4 1.0 C11 A:XU0501 2.0 84.6 1.0 N06 A:XU0501 3.0 81.8 1.0 C10 A:XU0501 3.0 78.1 1.0 CE A:LYS127 3.4 62.3 1.0 C08 A:XU0501 3.5 74.7 1.0 CG2 A:VAL112 3.5 73.8 1.0 OG1 A:THR238 3.5 66.5 1.0 N03 A:XU0501 3.7 68.2 1.0 C09 A:XU0501 3.8 71.7 1.0 CG1 A:VAL112 4.0 75.5 1.0 NZ A:LYS127 4.1 72.4 1.0 C12 A:XU0501 4.2 82.5 1.0 N07 A:XU0501 4.2 80.3 1.0 CB A:LYS127 4.3 64.5 1.0 CG A:LYS127 4.3 70.9 1.0 CB A:VAL112 4.4 72.4 1.0 C05 A:XU0501 4.4 73.3 1.0 CD A:LYS127 4.5 65.7 1.0 SD A:MET175 4.5 71.4 1.0 S01 A:XU0501 4.6 76.9 1.0 C04 A:XU0501 4.7 77.7 1.0 CB A:THR238 4.7 56.7 1.0 N05 A:XU0501 4.8 70.6 1.0 CG2 A:THR238 4.8 63.3 1.0 N A:ASP239 4.8 63.3 1.0

Bromine binding site 2 out of 2 in the Structure of J-Pkac Chimera Complexed with Aplithianine Derivative


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of J-Pkac Chimera Complexed with Aplithianine Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:95.5 occ:1.00 BR01 B:XU0501 0.0 95.5 1.0 C11 B:XU0501 2.0 84.8 1.0 N06 B:XU0501 3.0 85.1 1.0 C10 B:XU0501 3.0 80.7 1.0 CG B:LYS127 3.5 81.0 1.0 C08 B:XU0501 3.5 86.9 1.0 CD B:LYS127 3.5 73.2 1.0 N03 B:XU0501 3.6 75.3 1.0 OG1 B:THR238 3.6 65.2 1.0 CE B:MET175 3.6 80.5 1.0 SD B:MET175 3.8 89.8 1.0 CG2 B:VAL112 3.9 85.0 1.0 C09 B:XU0501 3.9 81.3 1.0 C12 B:XU0501 4.1 86.2 1.0 N07 B:XU0501 4.2 78.1 1.0 C05 B:XU0501 4.2 75.5 1.0 CG1 B:VAL112 4.4 82.6 1.0 CE B:LYS127 4.6 79.5 1.0 C04 B:XU0501 4.6 83.3 1.0 S01 B:XU0501 4.7 93.8 1.0 N05 B:XU0501 4.8 81.5 1.0 CB B:VAL112 4.8 84.2 1.0 CB B:LYS127 4.9 76.5 1.0 N B:ASP239 4.9 67.0 1.0 CB B:THR238 4.9 61.0 1.0 NZ B:LYS127 5.0 80.6 1.0

L.Du, B.A.P.Wilson, N.Li, J.A.Martinez Fiesco, M.Dalilian, D.Wang, E.A.Smith, A.Wamiru, E.I.Goncharova, P.Zhang, B.R.O'keefe. Structures of J-Pkac Chimera Complexed with Aplithianine and Derivatives To Be Published.