Chlorine in PDB 6xvt: Enah EVH1 in Complex with Ac-[2-Cl-F]-Ppppteddl-NH2

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Ppppteddl-NH2, PDB code: 6xvt was solved by M.Barone, K.Le Cong, Y.Roske, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.60 / 1.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.650, 44.280, 43.160, 60.85, 84.04, 84.01
R / Rfree (%)	20.2 / 23.1

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Ppppteddl-NH2 (pdb code 6xvt). 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]-Ppppteddl-NH2, PDB code: 6xvt:
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]-Ppppteddl-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]-Ppppteddl-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl2 b:19.2 occ:1.00 CL G:2L52 0.0 19.2 1.0 C15 G:2L52 1.7 13.7 1.0 C19 G:2L52 2.6 14.2 1.0 H6 G:2L52 2.7 18.2 1.0 C14 G:2L52 2.7 15.9 1.0 H1 G:2L52 2.8 17.1 1.0 HG2 A:ARG81 2.9 44.3 1.0 H7 G:2L52 2.9 19.3 1.0 HG3 A:GLN79 3.0 21.6 1.0 HG3 A:ARG81 3.0 44.3 1.0 C13 G:2L52 3.1 15.2 1.0 HG13 A:VAL86 3.1 20.3 1.0 CG A:ARG81 3.3 36.9 1.0 HD2 G:PRO3 3.4 24.5 1.0 HB2 A:GLN79 3.5 19.7 1.0 HG11 A:VAL86 3.5 20.3 1.0 C12 G:2L52 3.5 16.1 1.0 HD3 A:ARG81 3.5 54.0 1.0 HA A:TRP80 3.6 13.9 1.0 HE21 A:GLN79 3.6 27.9 1.0 HD3 G:PRO3 3.6 24.5 1.0 CG A:GLN79 3.7 18.0 1.0 CG1 A:VAL86 3.7 16.9 1.0 NE2 A:GLN79 3.8 23.2 1.0 CD A:GLN79 3.8 18.8 1.0 CD G:PRO3 3.9 20.4 1.0 C18 G:2L52 3.9 18.8 1.0 C A:TRP80 4.0 16.3 1.0 CD A:ARG81 4.0 45.0 1.0 C16 G:2L52 4.0 15.8 1.0 O G:ACY1 4.0 29.2 1.0 CA A:TRP80 4.1 11.6 1.0 O A:TRP80 4.1 13.6 1.0 N A:TRP80 4.1 12.2 1.0 CB A:GLN79 4.1 16.4 1.0 HG12 A:VAL86 4.1 20.3 1.0 H5 G:2L52 4.1 18.2 1.0 HE22 A:GLN79 4.2 27.9 1.0 C A:GLN79 4.3 12.0 1.0 H A:TRP80 4.3 14.6 1.0 HB3 A:ASN71 4.4 20.1 1.0 HH11 A:ARG81 4.4 34.1 1.0 N G:PRO3 4.4 19.9 1.0 N A:ARG81 4.5 14.0 1.0 C11 G:2L52 4.5 20.0 1.0 C17 G:2L52 4.5 15.9 1.0 HG2 A:GLN79 4.5 21.6 1.0 OE1 A:GLN79 4.5 23.6 1.0 N4 G:2L52 4.6 20.9 1.0 O A:GLN79 4.6 13.3 1.0 HD2 A:ARG81 4.6 54.0 1.0 CB A:ARG81 4.7 23.8 1.0 C G:ACY1 4.7 26.1 1.0 HB2 A:ASN71 4.8 20.1 1.0 H A:ARG81 4.8 16.8 1.0 HG22 A:VAL86 4.8 16.3 1.0 H2 G:2L52 4.8 22.6 1.0 HB3 A:GLN79 4.8 19.7 1.0 CA A:GLN79 4.9 13.2 1.0 H4 G:2L52 4.9 19.0 1.0 HD22 A:ASN71 4.9 27.5 1.0 HG21 A:VAL86 5.0 16.3 1.0

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Ppppteddl-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]-Ppppteddl-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl2 b:20.2 occ:1.00 CL H:2L52 0.0 20.2 1.0 C15 H:2L52 1.7 14.1 1.0 C19 H:2L52 2.7 17.2 1.0 H6 H:2L52 2.7 19.8 1.0 C14 H:2L52 2.7 14.9 1.0 H1 H:2L52 2.8 20.7 1.0 H7 H:2L52 2.9 23.4 1.0 HG2 B:ARG81 3.0 41.7 1.0 HG3 B:ARG81 3.0 41.7 1.0 C13 H:2L52 3.0 16.5 1.0 HG13 B:VAL86 3.1 24.7 1.0 HG3 B:GLN79 3.1 22.2 1.0 HG11 B:VAL86 3.3 24.7 1.0 CG B:ARG81 3.4 34.8 1.0 C12 H:2L52 3.5 19.5 1.0 HD3 H:PRO3 3.5 28.5 1.0 HA B:TRP80 3.5 18.2 1.0 HB2 B:GLN79 3.6 18.7 1.0 HD2 H:PRO3 3.6 28.5 1.0 HD3 B:ARG81 3.6 57.5 1.0 CG1 B:VAL86 3.6 20.6 1.0 HE21 B:GLN79 3.8 28.0 1.0 CG B:GLN79 3.8 18.5 1.0 C B:TRP80 3.9 16.4 1.0 NE2 B:GLN79 3.9 23.3 1.0 C18 H:2L52 4.0 16.3 1.0 CD B:GLN79 4.0 18.4 1.0 CD H:PRO3 4.0 23.7 1.0 C16 H:2L52 4.0 17.6 1.0 CA B:TRP80 4.0 15.1 1.0 O H:ACY1 4.0 24.2 1.0 O B:TRP80 4.0 16.1 1.0 N B:TRP80 4.0 14.8 1.0 CD B:ARG81 4.1 47.9 1.0 H5 H:2L52 4.1 19.8 1.0 HG12 B:VAL86 4.2 24.7 1.0 CB B:GLN79 4.2 15.6 1.0 HH11 B:ARG81 4.2 32.4 1.0 C B:GLN79 4.3 14.6 1.0 H B:TRP80 4.3 17.7 1.0 HE22 B:GLN79 4.4 28.0 1.0 C11 H:2L52 4.4 21.3 1.0 N B:ARG81 4.4 17.0 1.0 HG22 B:VAL86 4.5 22.1 1.0 C17 H:2L52 4.5 17.0 1.0 N H:PRO3 4.5 20.8 1.0 HB3 B:ASN71 4.5 22.6 1.0 N4 H:2L52 4.5 20.4 1.0 O B:GLN79 4.5 16.4 1.0 OE1 B:GLN79 4.6 24.6 1.0 HG2 B:GLN79 4.6 22.2 1.0 C H:ACY1 4.7 25.5 1.0 HG21 B:VAL86 4.7 22.1 1.0 CB B:ARG81 4.7 23.6 1.0 HD2 B:ARG81 4.7 57.5 1.0 H B:ARG81 4.8 20.4 1.0 HB2 B:ASN71 4.8 22.6 1.0 CB B:VAL86 4.8 16.5 1.0 H2 H:2L52 4.8 19.6 1.0 H4 H:2L52 4.8 21.1 1.0 CG2 B:VAL86 4.9 18.4 1.0 NH1 B:ARG81 4.9 27.0 1.0 CA B:GLN79 4.9 14.1 1.0 HB3 B:GLN79 4.9 18.7 1.0

M.Barone, M.Muller, R.Opitz, Y.Roske, A.Soicke, S.Chiha, S.Klein, H.G.Schmalz, R.Kuhne. Structure-Guided Inhibitor Against Ena/Vasp Abrogates Breast Cancer Invasion To Be Published.