Chlorine in PDB 5ndu: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-12]-Ome

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-12]-Ome, PDB code: 5ndu 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)	43.92 / 1.42
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.150, 34.570, 44.240, 90.00, 96.93, 90.00
R / Rfree (%)	17.1 / 19.9

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-12]-Ome (pdb code 5ndu). 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-12]-Ome, PDB code: 5ndu:
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-12]-Ome


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-12]-Ome within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:19.2 occ:1.00 CL A:8V2201 0.0 19.2 1.0 C15 A:8V2201 1.7 12.8 1.0 C19 A:8V2201 2.6 13.6 1.0 HG3 A:GLN79 2.7 23.8 0.4 C14 A:8V2201 2.7 14.5 1.0 H12 A:8V2201 2.7 26.5 1.0 H19 A:8V2201 2.7 16.3 1.0 H36 A:8V2201 2.8 20.8 1.0 HG2 A:GLN79 2.9 23.8 0.4 HG3 A:ARG81 2.9 24.2 0.6 HG13 A:VAL86 3.0 24.1 1.0 C13 A:8V2201 3.1 17.3 1.0 HB2 A:GLN79 3.1 18.9 0.6 HG3 A:GLN79 3.2 25.4 0.6 CG A:GLN79 3.2 19.8 0.4 C12 A:8V2201 3.4 22.0 1.0 HG2 A:ARG81 3.4 24.2 0.6 HA A:TRP80 3.5 17.6 1.0 HG11 A:VAL86 3.5 24.1 1.0 CG A:ARG81 3.6 20.1 0.6 HB3 A:ARG81 3.6 22.9 0.4 HG2 A:ARG81 3.6 25.6 0.4 CG1 A:VAL86 3.6 20.1 1.0 HE21 A:GLN79 3.6 24.9 0.6 H30 A:8V2201 3.7 24.3 1.0 HB2 A:GLN79 3.8 19.8 0.4 CG A:GLN79 3.8 21.2 0.6 O5 A:8V2201 3.9 40.2 1.0 H37 A:8V2201 3.9 24.3 1.0 HD3 A:ARG81 3.9 28.9 0.6 CB A:GLN79 3.9 15.8 0.6 NE2 A:GLN79 3.9 20.7 0.6 C18 A:8V2201 3.9 13.1 1.0 N A:TRP80 4.0 14.1 1.0 C A:TRP80 4.0 17.4 1.0 CA A:TRP80 4.0 14.7 1.0 HG12 A:VAL86 4.0 24.1 1.0 C16 A:8V2201 4.0 15.2 1.0 CD A:GLN79 4.0 21.0 0.6 CB A:GLN79 4.0 16.5 0.4 H13 A:8V2201 4.1 20.8 1.0 O A:TRP80 4.1 14.7 1.0 C A:GLN79 4.1 13.9 0.4 HE A:ARG81 4.2 30.3 0.4 HH21 A:ARG81 4.2 27.7 0.6 H A:TRP80 4.2 16.9 1.0 C30 A:8V2201 4.2 20.3 1.0 C A:GLN79 4.2 13.6 0.6 HD3 A:ARG81 4.2 28.9 0.4 CD A:ARG81 4.3 24.1 0.6 CG A:ARG81 4.3 21.3 0.4 HG23 A:VAL86 4.3 23.1 1.0 N A:ARG81 4.3 16.5 0.4 CB A:ARG81 4.4 19.1 0.4 N4 A:8V2201 4.4 29.1 1.0 HE22 A:GLN79 4.4 24.9 0.6 CD A:GLN79 4.4 22.0 0.4 O A:GLN79 4.4 15.1 0.4 N A:ARG81 4.4 16.7 0.6 C17 A:8V2201 4.4 13.9 1.0 NE A:ARG81 4.5 25.3 0.4 C11 A:8V2201 4.5 24.2 1.0 C32 A:8V2201 4.5 38.1 1.0 HB3 A:ASN71 4.5 19.2 1.0 CD A:ARG81 4.6 24.1 0.4 O A:GLN79 4.6 15.1 0.6 H A:ARG81 4.6 19.8 0.4 HB3 A:GLN79 4.6 18.9 0.6 HE21 A:GLN79 4.7 26.1 0.4 HG2 A:GLN79 4.7 25.4 0.6 CA A:GLN79 4.7 14.1 0.6 HB2 A:ASN71 4.7 19.2 1.0 CA A:GLN79 4.7 14.4 0.4 H A:ARG81 4.7 20.0 0.6 NH2 A:ARG81 4.7 23.1 0.6 N5 A:8V2201 4.8 19.0 1.0 H18 A:8V2201 4.8 15.7 1.0 CB A:ARG81 4.8 19.3 0.6 OE1 A:GLN79 4.8 23.1 0.6 HB3 A:GLN79 4.9 19.8 0.4 CB A:VAL86 4.9 15.9 1.0 H16 A:8V2201 4.9 18.2 1.0 NE2 A:GLN79 4.9 21.8 0.4 CA A:ARG81 4.9 16.9 0.4

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-12]-Ome


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-12]-Ome within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:18.8 occ:1.00 CL B:8V2201 0.0 18.8 1.0 C15 B:8V2201 1.8 13.3 1.0 C19 B:8V2201 2.7 14.9 1.0 H36 B:8V2201 2.7 18.6 1.0 C14 B:8V2201 2.7 14.1 1.0 H12 B:8V2201 2.8 24.3 1.0 H19 B:8V2201 2.8 17.8 1.0 HG3 B:ARG81 2.8 22.7 0.6 HG3 B:GLN79 2.9 19.9 0.6 C13 B:8V2201 3.0 15.5 1.0 HG13 B:VAL86 3.1 22.2 1.0 HB2 B:GLN79 3.1 17.2 0.4 HB3 B:GLN79 3.1 17.2 0.4 HG2 B:ARG81 3.2 22.7 0.6 HB3 B:ARG81 3.4 21.1 0.4 C12 B:8V2201 3.4 20.2 1.0 HB2 B:GLN79 3.4 16.0 0.6 CG B:ARG81 3.4 18.9 0.6 HD3 B:ARG81 3.5 25.1 0.6 CB B:GLN79 3.5 14.3 0.4 HA B:TRP80 3.5 15.3 1.0 HE21 B:GLN79 3.6 19.0 0.6 H30 B:8V2201 3.7 23.2 1.0 CG B:GLN79 3.7 16.6 0.6 HG11 B:VAL86 3.7 22.2 1.0 CG1 B:VAL86 3.8 18.5 1.0 H37 B:8V2201 3.8 23.2 1.0 NE2 B:GLN79 3.9 15.8 0.6 C B:TRP80 3.9 14.1 1.0 HG2 B:ARG81 3.9 23.0 0.4 C18 B:8V2201 3.9 14.2 1.0 N B:TRP80 4.0 12.2 1.0 CD B:GLN79 4.0 15.8 0.6 CD B:ARG81 4.0 20.9 0.6 CA B:TRP80 4.0 12.7 1.0 C16 B:8V2201 4.0 16.1 1.0 CB B:GLN79 4.0 13.3 0.6 HG12 B:VAL86 4.1 22.2 1.0 H13 B:8V2201 4.1 18.6 1.0 O B:TRP80 4.1 13.2 1.0 H B:TRP80 4.2 14.7 1.0 C B:GLN79 4.2 12.3 0.6 C30 B:8V2201 4.2 19.3 1.0 HE B:ARG81 4.2 27.1 0.4 C B:GLN79 4.2 12.4 0.4 CB B:ARG81 4.2 17.5 0.4 HH21 B:ARG81 4.3 24.2 0.6 N B:ARG81 4.3 15.7 0.4 N B:ARG81 4.3 15.9 0.6 HG2 B:GLN79 4.3 17.0 0.4 HE22 B:GLN79 4.4 19.0 0.6 N4 B:8V2201 4.4 27.6 1.0 C17 B:8V2201 4.4 11.8 1.0 CG B:GLN79 4.4 14.2 0.4 HG23 B:VAL86 4.4 20.9 1.0 O B:GLN79 4.5 11.8 0.6 C11 B:8V2201 4.5 21.4 1.0 HG2 B:GLN79 4.5 19.9 0.6 CG B:ARG81 4.5 19.1 0.4 NE B:ARG81 4.5 22.6 0.4 H B:ARG81 4.5 19.1 0.6 HB3 B:ASN71 4.6 18.2 1.0 H B:ARG81 4.6 18.8 0.4 CA B:GLN79 4.6 12.4 0.4 NE B:ARG81 4.7 22.4 0.6 N5 B:8V2201 4.7 17.5 1.0 O B:GLN79 4.7 12.0 0.4 CB B:ARG81 4.7 17.9 0.6 OE1 B:GLN79 4.7 17.9 0.6 NH2 B:ARG81 4.7 20.1 0.6 HD3 B:ARG81 4.8 25.9 0.4 CD B:GLN79 4.8 15.7 0.4 H43 B:8V2201 4.8 33.2 1.0 CA B:GLN79 4.8 12.4 0.6 HD2 B:ARG81 4.8 25.1 0.6 HB3 B:GLN79 4.8 16.0 0.6 H18 B:8V2201 4.8 17.0 1.0 CA B:ARG81 4.8 15.2 0.4 HB2 B:ASN71 4.8 18.2 1.0 CD B:ARG81 4.9 21.6 0.4 H16 B:8V2201 4.9 19.3 1.0 CA B:ARG81 4.9 14.7 0.6 HA B:ARG81 4.9 17.7 0.6 HH2 B:TRP23 4.9 17.2 1.0 HB2 B:ARG81 4.9 21.1 0.4 CZ B:ARG81 5.0 20.4 0.6

M.Barone, M.Muller, R.Opitz, Y.Roske, A.Soicke, S.Chiha, S.Klein, H.G.Schmalz. Ena/Vasp As Possible Antimetastatic Target Addressed By Structure-Optimized Prom Scaffolds To Be Published.