Chlorine in PDB 5nd0: Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Tedel-NH2

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Tedel-NH2, PDB code: 5nd0 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)	42.36 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	149.740, 44.243, 34.832, 90.00, 101.47, 90.00
R / Rfree (%)	18.3 / 20.5

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Tedel-NH2 (pdb code 5nd0). 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]-Pp-[Prom-1]-Tedel-NH2, PDB code: 5nd0:
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]-Pp-[Prom-1]-Tedel-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]-Pp-[Prom-1]-Tedel-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:21.7 occ:1.00 CL C:2L52 0.0 21.7 1.0 C15 C:2L52 1.7 14.2 1.0 C19 C:2L52 2.6 16.0 1.0 C14 C:2L52 2.7 17.0 1.0 H6 C:2L52 2.7 18.9 1.0 H1 C:2L52 2.8 19.2 1.0 HG3 A:GLN79 2.8 22.5 1.0 H7 C:2L52 2.8 20.1 1.0 HG13 A:VAL86 3.0 22.0 1.0 C13 C:2L52 3.1 15.7 1.0 HG2 A:ARG81 3.1 66.2 1.0 HB2 A:GLN79 3.5 20.8 1.0 C12 C:2L52 3.5 16.8 1.0 HD2 C:PRO3 3.5 27.5 1.0 HE21 A:GLN79 3.5 28.5 1.0 HG11 A:VAL86 3.5 22.0 1.0 CG A:GLN79 3.6 18.7 1.0 HD3 C:PRO3 3.6 27.5 1.0 HH21 A:ARG81 3.6 64.7 1.0 NE2 A:GLN79 3.7 23.7 1.0 CG1 A:VAL86 3.7 18.3 1.0 CD A:GLN79 3.7 19.6 1.0 HA A:TRP80 3.8 14.4 1.0 C18 C:2L52 3.9 13.6 1.0 CD C:PRO3 4.0 22.9 1.0 C16 C:2L52 4.0 22.2 1.0 HB3 A:ARG81 4.0 31.0 1.0 CG A:ARG81 4.0 55.2 1.0 CB A:GLN79 4.0 17.4 1.0 HD3 A:ARG81 4.1 49.1 1.0 HG12 A:VAL86 4.1 22.0 1.0 H5 C:2L52 4.1 18.9 1.0 O A:HOH301 4.1 43.6 1.0 C A:TRP80 4.1 12.3 1.0 HE22 A:GLN79 4.2 28.5 1.0 N A:TRP80 4.2 10.4 1.0 O A:TRP80 4.2 14.9 1.0 CA A:TRP80 4.2 12.0 1.0 NH2 A:ARG81 4.2 53.9 1.0 HG2 A:GLN79 4.4 22.5 1.0 H A:TRP80 4.4 12.4 1.0 C A:GLN79 4.4 13.3 1.0 OE1 A:GLN79 4.4 28.2 1.0 C11 C:2L52 4.4 20.8 1.0 C17 C:2L52 4.5 20.0 1.0 CB A:ARG81 4.5 25.8 1.0 HH22 A:ARG81 4.5 64.7 1.0 N C:PRO3 4.5 18.3 1.0 HB3 A:ASN71 4.5 21.0 1.0 CD A:ARG81 4.5 40.9 1.0 N A:ARG81 4.6 14.9 1.0 N4 C:2L52 4.6 24.8 1.0 HG3 A:ARG81 4.7 66.2 1.0 HG22 A:VAL86 4.7 21.5 1.0 O A:GLN79 4.7 14.8 1.0 HB3 A:GLN79 4.8 20.8 1.0 H2 C:2L52 4.8 16.4 1.0 HD22 A:ASN71 4.8 27.7 1.0 H4 C:2L52 4.9 26.6 1.0 HB2 A:ASN71 4.9 21.0 1.0 CA A:GLN79 4.9 11.2 1.0 H A:ARG81 4.9 17.9 1.0 HG21 A:VAL86 5.0 21.5 1.0 CB A:VAL86 5.0 14.9 1.0 H8 C:2L52 5.0 29.7 1.0

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Tedel-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]-Pp-[Prom-1]-Tedel-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:19.5 occ:1.00 CL F:2L52 0.0 19.5 1.0 C15 F:2L52 1.7 14.7 1.0 C19 F:2L52 2.6 15.6 1.0 H5 F:2L52 2.7 19.1 1.0 C14 F:2L52 2.7 14.2 1.0 H1 F:2L52 2.8 18.7 1.0 HG3 B:GLN79 2.8 19.9 1.0 H7 F:2L52 2.8 19.0 1.0 HG13 B:VAL86 2.9 21.4 1.0 HD2 F:PRO3 3.0 22.4 1.0 C13 F:2L52 3.0 15.9 1.0 HG2 B:ARG81 3.1 22.1 0.3 HG2 B:ARG81 3.1 27.2 0.7 HG3 B:ARG81 3.2 27.2 0.7 C12 F:2L52 3.4 15.8 1.0 HG11 B:VAL86 3.4 21.4 1.0 HB2 B:GLN79 3.5 17.2 1.0 CG B:ARG81 3.5 22.7 0.7 CG B:GLN79 3.6 16.6 1.0 CG1 B:VAL86 3.6 17.8 1.0 HD3 B:ARG81 3.6 31.1 0.7 HE B:ARG81 3.7 31.1 0.3 HA B:TRP80 3.7 14.6 1.0 HE21 B:GLN79 3.7 30.5 1.0 CD B:GLN79 3.8 18.3 1.0 NE2 B:GLN79 3.9 25.4 1.0 C18 F:2L52 3.9 16.4 1.0 C16 F:2L52 4.0 16.7 1.0 CG B:ARG81 4.0 18.4 0.3 CD F:PRO3 4.0 18.6 1.0 HG12 B:VAL86 4.0 21.4 1.0 CB B:GLN79 4.1 14.4 1.0 O F:ACE1 4.1 28.2 1.0 H6 F:2L52 4.1 19.1 1.0 C B:TRP80 4.1 13.5 1.0 HH22 B:ARG81 4.1 30.6 0.7 N B:TRP80 4.1 13.5 1.0 CD B:ARG81 4.1 25.9 0.7 NE B:ARG81 4.1 25.9 0.3 O B:TRP80 4.2 15.6 1.0 CA B:TRP80 4.2 12.1 1.0 HB3 B:ARG81 4.3 27.8 0.3 C B:GLN79 4.3 13.6 1.0 H B:TRP80 4.3 16.2 1.0 HE22 B:GLN79 4.3 30.5 1.0 HG2 B:GLN79 4.4 19.9 1.0 HD3 B:ARG81 4.4 29.3 0.3 CD B:ARG81 4.5 24.4 0.3 C17 F:2L52 4.5 18.0 1.0 HD3 F:PRO3 4.5 22.4 1.0 N4 F:2L52 4.5 18.6 1.0 HG22 B:VAL86 4.5 20.1 1.0 OE1 B:GLN79 4.5 25.6 1.0 C11 F:2L52 4.5 15.4 1.0 HB3 B:ASN71 4.5 19.1 1.0 N F:PRO3 4.6 16.1 1.0 HG3 B:ARG81 4.6 22.1 0.3 O B:GLN79 4.6 14.3 1.0 N B:ARG81 4.7 15.7 0.7 C F:ACE1 4.7 31.3 1.0 N B:ARG81 4.7 16.5 0.3 CB B:ARG81 4.7 23.1 0.3 HD2 B:ARG81 4.8 31.1 0.7 HG21 B:VAL86 4.8 20.1 1.0 H2 F:2L52 4.8 19.6 1.0 NH2 B:ARG81 4.8 25.5 0.7 HB3 B:GLN79 4.8 17.2 1.0 HH12 B:ARG81 4.8 33.7 0.3 CB B:VAL86 4.8 13.2 1.0 HD22 B:ASN71 4.8 26.3 1.0 HB2 B:ASN71 4.8 19.1 1.0 H4 F:2L52 4.9 20.0 1.0 CA B:GLN79 4.9 11.1 1.0 CB B:ARG81 4.9 19.4 0.7 CG2 B:VAL86 4.9 16.8 1.0 CZ B:ARG81 5.0 24.2 0.3 H B:ARG81 5.0 19.8 0.3 H B:ARG81 5.0 18.8 0.7

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.