Chlorine in PDB 5neg: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet, PDB code: 5neg 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)	44.36 / 1.29
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	34.810, 44.360, 72.470, 90.00, 96.56, 90.00
R / Rfree (%)	15.3 / 19

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet (pdb code 5neg). 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]-[Prom-2]-[Prom-13]-Oet, PDB code: 5neg:
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]-[Prom-2]-[Prom-13]-Oet


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]-[Prom-2]-[Prom-13]-Oet within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:16.6 occ:1.00 CL A:8VK201 0.0 16.6 1.0 C15 A:8VK201 1.7 15.4 1.0 C19 A:8VK201 2.7 14.5 1.0 H13 A:8VK201 2.7 19.8 1.0 C14 A:8VK201 2.7 15.0 1.0 H19 A:8VK201 2.8 17.4 1.0 H12 A:8VK201 2.9 20.7 1.0 HG13 A:VAL86 2.9 17.1 1.0 HG3 A:GLN79 3.0 17.4 1.0 C13 A:8VK201 3.1 16.5 1.0 HG11 A:VAL86 3.3 17.1 1.0 HD3 A:ARG81 3.4 24.8 1.0 C12 A:8VK201 3.5 17.2 1.0 CG1 A:VAL86 3.5 14.2 1.0 HB2 A:GLN79 3.6 15.7 1.0 HB3 A:ARG81 3.6 22.9 1.0 HA A:TRP80 3.6 13.5 1.0 H36 A:8VK201 3.6 23.2 1.0 HE21 A:GLN79 3.7 20.0 1.0 CG A:GLN79 3.7 14.5 1.0 H30 A:8VK201 3.7 23.2 1.0 NE2 A:GLN79 3.8 16.7 1.0 CD A:GLN79 3.9 14.9 1.0 HH11 A:ARG81 3.9 30.7 1.0 HG23 A:VAL86 3.9 17.7 1.0 C18 A:8VK201 4.0 15.8 1.0 C30 A:8VK201 4.0 19.4 1.0 C16 A:8VK201 4.0 16.4 1.0 HG12 A:VAL86 4.0 17.1 1.0 C A:TRP80 4.0 11.6 1.0 CA A:TRP80 4.1 11.2 1.0 N A:TRP80 4.1 10.3 1.0 H2A A:8VK201 4.1 19.8 1.0 O5 A:8VK201 4.1 25.9 1.0 CB A:GLN79 4.2 13.1 1.0 O A:TRP80 4.2 12.3 1.0 HE22 A:GLN79 4.3 20.0 1.0 H A:TRP80 4.3 12.3 1.0 CD A:ARG81 4.3 20.7 1.0 C A:GLN79 4.4 10.9 1.0 CB A:ARG81 4.5 19.1 1.0 C17 A:8VK201 4.5 16.4 1.0 C11 A:8VK201 4.5 18.8 1.0 OE1 A:GLN79 4.5 16.9 1.0 N A:ARG81 4.5 12.7 1.0 HG2 A:GLN79 4.5 17.4 1.0 N4 A:8VK201 4.5 19.0 1.0 HG2 A:ARG81 4.6 20.4 1.0 HB3 A:ASN71 4.6 16.7 1.0 N5 A:8VK201 4.6 17.7 1.0 O A:GLN79 4.6 11.9 1.0 NH1 A:ARG81 4.6 25.6 1.0 CG A:ARG81 4.7 17.0 1.0 CB A:VAL86 4.7 13.0 1.0 C32 A:8VK201 4.7 24.1 1.0 CG2 A:VAL86 4.8 14.7 1.0 HD2 A:ARG81 4.8 24.8 1.0 H18 A:8VK201 4.8 19.0 1.0 H A:ARG81 4.8 15.3 1.0 H16 A:8VK201 4.9 19.6 1.0 HB3 A:GLN79 4.9 15.7 1.0 CA A:GLN79 4.9 10.9 1.0 HB2 A:ASN71 4.9 16.7 1.0

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet


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]-[Prom-2]-[Prom-13]-Oet within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:21.6 occ:1.00 CL B:8VK201 0.0 21.6 1.0 C15 B:8VK201 1.7 20.3 1.0 H2A B:8VK201 2.6 31.6 1.0 C19 B:8VK201 2.7 18.5 1.0 C14 B:8VK201 2.7 22.1 1.0 HG12 B:VAL86 2.8 19.6 1.0 H19 B:8VK201 2.9 22.2 1.0 H12 B:8VK201 2.9 35.6 1.0 C13 B:8VK201 3.0 26.3 1.0 HG3 B:GLN79 3.0 30.5 1.0 HD3 B:ARG81 3.4 31.2 1.0 HB2 B:GLN79 3.4 25.9 1.0 C12 B:8VK201 3.5 29.7 1.0 HB3 B:ARG81 3.5 28.2 1.0 HG11 B:VAL86 3.5 19.6 1.0 CG1 B:VAL86 3.6 16.3 1.0 HA B:TRP80 3.6 16.6 1.0 HE21 B:GLN79 3.6 33.2 1.0 CG B:GLN79 3.7 25.4 1.0 H30 B:8VK201 3.8 39.9 1.0 NE2 B:GLN79 3.8 27.6 1.0 CD B:GLN79 3.9 29.6 1.0 HG13 B:VAL86 4.0 19.6 1.0 H36 B:8VK201 4.0 39.9 1.0 C B:TRP80 4.0 15.3 1.0 HH21 B:ARG81 4.0 38.4 1.0 C18 B:8VK201 4.0 19.4 1.0 C16 B:8VK201 4.0 21.6 1.0 H13 B:8VK201 4.0 31.6 1.0 N B:TRP80 4.0 13.6 1.0 O B:TRP80 4.1 15.1 1.0 CA B:TRP80 4.1 13.8 1.0 CB B:GLN79 4.1 21.6 1.0 HG23 B:VAL86 4.2 18.8 1.0 H B:TRP80 4.2 16.3 1.0 C30 B:8VK201 4.3 33.2 1.0 CD B:ARG81 4.3 26.0 1.0 HE22 B:GLN79 4.3 33.2 1.0 O5 B:8VK201 4.3 34.9 1.0 C B:GLN79 4.3 15.7 1.0 CB B:ARG81 4.4 23.5 1.0 N B:ARG81 4.5 17.5 1.0 C11 B:8VK201 4.5 33.0 1.0 C17 B:8VK201 4.5 20.2 1.0 N4 B:8VK201 4.6 32.3 1.0 HG2 B:ARG81 4.6 26.4 1.0 HG2 B:GLN79 4.6 30.5 1.0 OE1 B:GLN79 4.6 33.8 1.0 N5 B:8VK201 4.6 32.4 1.0 O B:GLN79 4.7 15.9 1.0 CG B:ARG81 4.7 22.0 1.0 HB3 B:ASN71 4.7 26.0 1.0 HD2 B:ARG81 4.7 31.2 1.0 NH2 B:ARG81 4.7 32.0 1.0 H B:ARG81 4.8 20.9 1.0 HB3 B:GLN79 4.8 25.9 1.0 CB B:VAL86 4.8 15.5 1.0 C32 B:8VK201 4.8 32.8 1.0 CA B:GLN79 4.9 17.2 1.0 H18 B:8VK201 4.9 23.3 1.0 H16 B:8VK201 4.9 25.9 1.0 HB2 B:ASN71 4.9 26.0 1.0 HH2 B:TRP23 4.9 20.0 1.0 CG2 B:VAL86 5.0 15.7 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.