Chlorine in PDB 6rd2: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-1]-Tedel-NH2

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-1]-Tedel-NH2, PDB code: 6rd2 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)	42.11 / 1.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	148.390, 44.000, 34.830, 90.00, 102.17, 90.00
R / Rfree (%)	19.8 / 22.4

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-1]-Tedel-NH2 (pdb code 6rd2). 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-1]-Tedel-NH2, PDB code: 6rd2:
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-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]-[Prom-2]-[Prom-1]-Tedel-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl101 b:20.1 occ:1.00 CL1 C:K1N101 0.0 20.1 1.0 CD1 C:K1N101 1.7 18.9 1.0 CE1 C:K1N101 2.6 19.6 1.0 CG C:K1N101 2.7 19.2 1.0 HA C:K1N101 2.8 26.2 1.0 HE1 C:K1N101 2.8 23.6 1.0 HB2 C:K1N101 2.8 24.0 1.0 HG3 B:GLN79 2.9 24.4 1.0 HG13 B:VAL86 3.0 22.8 1.0 CB C:K1N101 3.1 20.0 1.0 HD3 B:ARG81 3.1 30.5 1.0 HB3 B:ARG81 3.4 25.6 1.0 HB2 B:GLN79 3.4 21.5 1.0 CA C:K1N101 3.5 21.8 1.0 HAQ C:K1N101 3.5 27.4 1.0 HE21 B:GLN79 3.6 27.7 1.0 HA B:TRP80 3.6 19.2 1.0 CG B:GLN79 3.6 20.3 1.0 HG11 B:VAL86 3.7 22.8 1.0 NE2 B:GLN79 3.7 23.1 1.0 CG1 B:VAL86 3.7 19.0 1.0 CD B:GLN79 3.8 22.4 1.0 HZN C:K1N101 3.9 27.4 1.0 CD2 C:K1N101 3.9 21.8 1.0 CZ C:K1N101 3.9 21.4 1.0 C B:TRP80 4.0 16.7 1.0 CB B:GLN79 4.0 17.9 1.0 O B:TRP80 4.0 16.7 1.0 CD B:ARG81 4.1 25.4 1.0 N B:TRP80 4.1 15.6 1.0 CA B:TRP80 4.1 16.0 1.0 HG12 B:VAL86 4.1 22.8 1.0 CAQ C:K1N101 4.1 22.8 1.0 HB1 C:K1N101 4.1 24.0 1.0 HE22 B:GLN79 4.2 27.7 1.0 CB B:ARG81 4.3 21.3 1.0 HH21 B:ARG81 4.3 30.5 1.0 H B:TRP80 4.3 18.7 1.0 C B:GLN79 4.3 16.6 1.0 HG2 B:ARG81 4.3 27.6 1.0 N B:ARG81 4.4 18.3 1.0 CE2 C:K1N101 4.4 23.9 1.0 HB3 B:ASN71 4.4 22.5 1.0 HG2 B:GLN79 4.5 24.4 1.0 CG B:ARG81 4.5 23.0 1.0 C C:K1N101 4.5 23.3 1.0 OE1 B:GLN79 4.5 24.9 1.0 OAL C:K1N101 4.5 40.2 1.0 N C:K1N101 4.6 27.9 1.0 HD2 B:ARG81 4.6 30.5 1.0 O B:GLN79 4.6 16.8 1.0 NAP C:K1N101 4.6 21.8 1.0 HB2 B:ASN71 4.7 22.5 1.0 H B:ARG81 4.7 21.9 1.0 HG21 B:VAL86 4.7 22.6 1.0 HB3 B:GLN79 4.8 21.5 1.0 NH2 B:ARG81 4.8 25.4 1.0 HD2 C:K1N101 4.8 26.1 1.0 HZ C:K1N101 4.8 25.6 1.0 CA B:GLN79 4.8 16.0 1.0 HD22 B:ASN71 4.9 28.2 1.0 CA B:ARG81 4.9 20.4 1.0 NE B:ARG81 4.9 24.4 1.0 CB B:VAL86 5.0 17.1 1.0 HH2 B:TRP23 5.0 18.3 1.0 CAK C:K1N101 5.0 35.5 1.0 HG23 B:VAL86 5.0 22.6 1.0 HB2 B:ARG81 5.0 25.6 1.0

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[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]-[Prom-2]-[Prom-1]-Tedel-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl101 b:19.8 occ:1.00 CL1 D:K1N101 0.0 19.8 1.0 CD1 D:K1N101 1.8 17.6 1.0 CE1 D:K1N101 2.7 18.8 1.0 HB2 D:K1N101 2.7 23.3 1.0 CG D:K1N101 2.7 18.0 1.0 HA D:K1N101 2.8 24.3 1.0 HE1 D:K1N101 2.8 22.6 1.0 HG3 A:GLN79 2.9 21.8 1.0 HG13 A:VAL86 2.9 22.4 1.0 HAQ D:K1N101 3.0 25.4 1.0 CB D:K1N101 3.0 19.4 1.0 HG3 A:ARG81 3.2 29.6 1.0 CA D:K1N101 3.4 20.3 1.0 HG11 A:VAL86 3.4 22.4 1.0 HB2 A:GLN79 3.5 20.4 1.0 CG1 A:VAL86 3.6 18.7 1.0 HG2 A:ARG81 3.6 29.6 1.0 HA A:TRP80 3.6 19.1 1.0 CG A:GLN79 3.6 18.2 1.0 HE21 A:GLN79 3.7 26.5 1.0 CD A:GLN79 3.8 20.2 1.0 CG A:ARG81 3.8 24.7 1.0 NE2 A:GLN79 3.8 22.1 1.0 CZ D:K1N101 4.0 20.1 1.0 CD2 D:K1N101 4.0 19.4 1.0 CAQ D:K1N101 4.0 21.2 1.0 HG12 A:VAL86 4.0 22.4 1.0 HD3 A:ARG81 4.0 30.2 1.0 OAL D:K1N101 4.0 30.1 1.0 HB1 D:K1N101 4.1 23.3 1.0 HH21 A:ARG81 4.1 29.5 1.0 N A:TRP80 4.1 15.4 1.0 CB A:GLN79 4.1 17.0 1.0 CA A:TRP80 4.1 15.9 1.0 C A:TRP80 4.2 16.8 1.0 O A:TRP80 4.2 16.9 1.0 HE22 A:GLN79 4.3 26.5 1.0 H A:TRP80 4.3 18.5 1.0 HG23 A:VAL86 4.3 21.0 1.0 C A:GLN79 4.3 15.8 1.0 HB3 A:ASN71 4.4 21.0 1.0 HZN D:K1N101 4.4 25.4 1.0 OE1 A:GLN79 4.4 22.9 1.0 N D:K1N101 4.4 20.3 1.0 HG2 A:GLN79 4.4 21.8 1.0 C D:K1N101 4.4 22.0 1.0 CD A:ARG81 4.5 25.2 1.0 CE2 D:K1N101 4.5 21.0 1.0 O A:GLN79 4.6 16.0 1.0 NAP D:K1N101 4.6 19.8 1.0 NH2 A:ARG81 4.6 24.6 1.0 N A:ARG81 4.6 18.0 1.0 CAK D:K1N101 4.7 24.9 1.0 HB2 A:ASN71 4.7 21.0 1.0 CB A:VAL86 4.8 16.6 1.0 HZ D:K1N101 4.8 24.2 1.0 HB3 A:GLN79 4.8 20.4 1.0 HD2 D:K1N101 4.9 23.3 1.0 HG21 A:VAL86 4.9 21.0 1.0 CG2 A:VAL86 4.9 17.5 1.0 CA A:GLN79 4.9 14.7 1.0 HAR D:K1N101 4.9 31.2 1.0 HD22 A:ASN71 4.9 25.5 1.0 H A:ARG81 4.9 21.6 1.0 HH22 A:ARG81 4.9 29.5 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.