Chlorine in PDB 5nbx: Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-9]-Oh

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-9]-Oh, PDB code: 5nbx 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)	32.19 / 1.65
Space group	C 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	90.214, 131.615, 35.704, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 19.5

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-9]-Oh also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-9]-Oh (pdb code 5nbx). 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-9]-Oh, PDB code: 5nbx:
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-9]-Oh


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-9]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:16.2 occ:1.00 CL A:2L5202 0.0 16.2 1.0 C15 A:2L5202 1.7 13.7 1.0 C19 A:2L5202 2.6 13.5 1.0 H5 A:2L5202 2.7 15.2 1.0 C14 A:2L5202 2.7 11.3 1.0 H1 A:2L5202 2.8 16.2 1.0 HG13 A:VAL86 2.9 20.1 1.0 HD3 A:PRO204 3.0 16.9 1.0 H7 A:2L5202 3.0 13.2 1.0 HG3 A:GLN79 3.0 17.9 1.0 C13 A:2L5202 3.1 12.7 1.0 HB3 A:ARG81 3.3 15.6 1.0 HA A:TRP80 3.3 12.5 1.0 HG11 A:VAL86 3.3 20.1 1.0 HD3 A:ARG81 3.4 16.9 1.0 CG1 A:VAL86 3.5 16.7 1.0 C12 A:2L5202 3.6 11.0 1.0 HB2 A:GLN79 3.7 13.9 1.0 C A:TRP80 3.8 11.4 1.0 CG A:GLN79 3.8 14.9 1.0 CA A:TRP80 3.9 10.4 1.0 HE21 A:GLN79 3.9 18.3 1.0 O B:HOH317 3.9 34.8 1.0 C18 A:2L5202 3.9 13.1 1.0 N A:TRP80 4.0 11.4 1.0 O A:TRP80 4.0 13.4 1.0 C16 A:2L5202 4.0 13.0 1.0 CD A:GLN79 4.0 16.8 1.0 HG12 A:VAL86 4.0 20.1 1.0 NE2 A:GLN79 4.0 15.3 1.0 CD A:PRO204 4.0 14.0 1.0 O A:ACY205 4.1 13.7 1.0 H6 A:2L5202 4.1 15.2 1.0 N A:ARG81 4.2 10.4 1.0 CB A:ARG81 4.2 13.0 1.0 HG22 A:VAL86 4.2 18.3 1.0 CB A:GLN79 4.2 11.6 1.0 H A:TRP80 4.2 13.7 1.0 C A:GLN79 4.3 9.8 1.0 CD A:ARG81 4.3 14.1 1.0 HH21 A:ARG81 4.3 12.6 1.0 HD2 A:PRO204 4.4 16.9 1.0 H A:ARG81 4.4 12.6 1.0 C17 A:2L5202 4.5 12.5 1.0 HE22 A:GLN79 4.5 18.3 1.0 HG21 A:VAL86 4.5 18.3 1.0 N4 A:2L5202 4.5 13.0 1.0 O A:GLN79 4.6 10.8 1.0 HG2 A:GLN79 4.6 17.9 1.0 HB3 A:ASN71 4.6 18.4 1.0 OE1 A:GLN79 4.6 19.4 1.0 C A:ACY205 4.7 13.6 1.0 C11 A:2L5202 4.7 14.0 1.0 N A:PRO204 4.7 14.7 1.0 CG2 A:VAL86 4.7 15.2 1.0 CA A:ARG81 4.7 11.1 1.0 CB A:VAL86 4.7 15.4 1.0 CG A:ARG81 4.7 13.7 1.0 HB2 A:ASN71 4.7 18.4 1.0 HD2 A:ARG81 4.8 16.9 1.0 H2 A:2L5202 4.8 15.8 1.0 HG2 A:ARG81 4.8 16.5 1.0 HB2 A:ARG81 4.8 15.6 1.0 H4 A:2L5202 4.9 15.7 1.0 HA A:ARG81 4.9 13.3 1.0 CA A:GLN79 5.0 9.8 1.0

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-9]-Oh


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-9]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:13.5 occ:1.00 CL B:2L5201 0.0 13.5 1.0 C15 B:2L5201 1.7 12.1 1.0 H6 B:2L5201 2.6 16.6 1.0 C19 B:2L5201 2.6 15.0 1.0 C14 B:2L5201 2.7 13.2 1.0 H1 B:2L5201 2.8 18.0 1.0 HG13 B:VAL86 3.0 15.7 1.0 HG3 B:GLN79 3.0 23.5 1.0 H7 B:2L5201 3.0 17.7 1.0 HD3 B:PRO203 3.0 19.2 1.0 C13 B:2L5201 3.0 13.9 1.0 HG11 B:VAL86 3.3 15.7 1.0 HA B:TRP80 3.4 12.7 1.0 HD3 B:ARG81 3.4 21.0 1.0 HB3 B:ARG81 3.4 17.7 1.0 C12 B:2L5201 3.5 14.7 1.0 CG1 B:VAL86 3.6 13.1 1.0 CG B:GLN79 3.8 19.6 1.0 HB2 B:GLN79 3.9 19.1 1.0 CD B:GLN79 3.9 21.1 1.0 OE1 B:GLN79 3.9 22.9 1.0 C18 B:2L5201 3.9 14.2 1.0 C16 B:2L5201 4.0 13.2 1.0 CA B:TRP80 4.0 10.6 1.0 C B:TRP80 4.0 10.7 1.0 O B:ACY204 4.0 17.2 1.0 H5 B:2L5201 4.0 16.6 1.0 CD B:PRO203 4.1 16.0 1.0 HG12 B:VAL86 4.1 15.7 1.0 N B:TRP80 4.1 10.7 1.0 HH21 B:ARG81 4.2 17.5 1.0 HB3 B:ASN71 4.3 20.0 1.0 C B:GLN79 4.3 13.3 1.0 N B:ARG81 4.3 13.1 1.0 CD B:ARG81 4.3 17.5 1.0 O B:TRP80 4.3 13.1 1.0 CB B:GLN79 4.3 15.9 1.0 CB B:ARG81 4.4 14.7 1.0 H B:TRP80 4.4 12.8 1.0 HG22 B:VAL86 4.4 18.5 1.0 HD2 B:PRO203 4.4 19.2 1.0 C17 B:2L5201 4.4 14.3 1.0 O B:GLN79 4.5 13.3 1.0 N4 B:2L5201 4.5 13.8 1.0 HG2 B:GLN79 4.5 23.5 1.0 HB2 B:ASN71 4.5 20.0 1.0 H B:ARG81 4.6 15.8 1.0 HG21 B:VAL86 4.6 18.5 1.0 C B:ACY204 4.6 16.2 1.0 NE2 B:GLN79 4.6 23.0 1.0 C11 B:2L5201 4.7 16.8 1.0 HD2 B:ARG81 4.7 21.0 1.0 N B:PRO203 4.7 15.7 1.0 CB B:VAL86 4.8 12.2 1.0 CG2 B:VAL86 4.8 15.4 1.0 H2 B:2L5201 4.8 17.1 1.0 CG B:ARG81 4.8 15.4 1.0 H4 B:2L5201 4.8 15.9 1.0 CB B:ASN71 4.9 16.6 1.0 HE21 B:GLN79 4.9 27.6 1.0 CA B:ARG81 4.9 14.1 1.0 HG2 B:ARG81 4.9 18.5 1.0 NH2 B:ARG81 4.9 14.6 1.0 CA B:GLN79 5.0 14.2 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.