Chlorine in PDB 5nc2: Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2, PDB code: 5nc2 was solved by M.Barone, Y.Roske, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.10 / 1.58
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	147.781, 44.024, 34.667, 90.00, 102.13, 90.00
R / Rfree (%)	19.9 / 24.5

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2 (pdb code 5nc2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2, PDB code: 5nc2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ I:Cl2 b:20.5 occ:1.00 CL I:2L52 0.0 20.5 1.0 C15 I:2L52 1.7 12.8 1.0 C19 I:2L52 2.7 12.7 1.0 C14 I:2L52 2.7 10.4 1.0 C13 I:2L52 3.1 13.3 1.0 C12 I:2L52 3.5 13.9 1.0 CG1 A:VAL86 3.7 19.3 1.0 CG A:GLN79 3.8 18.1 1.0 NE2 A:GLN79 3.9 21.4 1.0 O I:ACE1 3.9 27.0 1.0 C A:TRP80 3.9 14.8 1.0 CD A:GLN79 4.0 19.1 1.0 C18 I:2L52 4.0 15.5 1.0 CD I:PRO3 4.0 16.7 1.0 O A:TRP80 4.0 16.6 1.0 CA A:TRP80 4.0 14.2 1.0 N A:TRP80 4.1 13.7 1.0 C16 I:2L52 4.1 17.2 1.0 CB A:GLN79 4.2 17.6 1.0 CG A:ARG81 4.2 22.2 0.5 C A:GLN79 4.4 13.1 1.0 N A:ARG81 4.4 20.3 0.5 N A:ARG81 4.4 20.2 0.5 NE A:ARG81 4.5 20.8 0.5 CB A:ARG81 4.5 19.7 0.5 N4 I:2L52 4.5 21.2 1.0 CB A:ARG81 4.5 18.8 0.5 C17 I:2L52 4.5 16.2 1.0 C11 I:2L52 4.6 16.8 1.0 C I:ACE1 4.6 24.2 1.0 CG2 A:VAL86 4.6 15.3 1.0 N I:PRO3 4.6 19.2 1.0 OE1 A:GLN79 4.6 24.0 1.0 O A:GLN79 4.6 12.0 1.0 CD A:ARG81 4.7 23.2 0.5 CB A:VAL86 4.8 13.1 1.0 NH1 A:ARG81 4.8 16.4 0.5 CA A:GLN79 5.0 14.4 1.0 CA A:ARG81 5.0 18.6 0.5 CA A:ARG81 5.0 18.8 0.5

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppptedel-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl2 b:21.3 occ:1.00 CL J:2L52 0.0 21.3 1.0 C15 J:2L52 1.7 13.1 1.0 C19 J:2L52 2.7 13.0 1.0 C14 J:2L52 2.7 11.7 1.0 C13 J:2L52 3.1 13.4 1.0 C12 J:2L52 3.5 15.0 1.0 CG B:ARG81 3.6 20.9 0.4 CG1 B:VAL86 3.7 16.7 1.0 CG B:GLN79 3.7 18.8 1.0 NE2 B:GLN79 3.9 18.9 1.0 CD J:PRO3 3.9 22.9 1.0 CD B:GLN79 3.9 23.2 1.0 C B:TRP80 4.0 14.1 1.0 C18 J:2L52 4.0 16.1 1.0 O J:ACE1 4.0 28.4 1.0 C16 J:2L52 4.0 14.9 1.0 O B:TRP80 4.0 12.1 1.0 CD B:ARG81 4.1 22.5 0.4 N B:TRP80 4.1 14.9 1.0 CA B:TRP80 4.1 13.5 1.0 CB B:GLN79 4.2 15.9 1.0 NE B:ARG81 4.2 21.5 0.4 CB B:ARG81 4.3 21.1 0.4 N B:ARG81 4.4 17.9 0.4 C B:GLN79 4.4 11.4 1.0 N B:ARG81 4.4 17.9 0.6 C17 J:2L52 4.5 15.4 1.0 CB B:ARG81 4.5 21.1 0.6 N4 J:2L52 4.6 20.0 1.0 C11 J:2L52 4.6 23.4 1.0 N J:PRO3 4.6 23.3 1.0 O B:GLN79 4.7 12.5 1.0 OE1 B:GLN79 4.7 26.4 1.0 CD B:ARG81 4.7 23.3 0.6 C J:ACE1 4.7 23.5 1.0 NH2 B:ARG81 4.7 18.5 0.6 CB B:VAL86 4.9 14.2 1.0 CG2 B:VAL86 4.9 12.2 1.0 CA B:ARG81 4.9 17.2 0.4 CA B:GLN79 4.9 14.1 1.0

M.Barone, M.Muller, R.Opitz, Y.Roske, A.Soicke, S.Chiha, S.Klein, H.G.Schmalz, R.Kuhne. Ena/Vasp As Possible Antimetastatic Target Addressed By Structure-Optimized Prom Scaffolds To Be Published.