Chlorine in PDB 5n91: Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh, PDB code: 5n91 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)	38.16 / 1.49
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.910, 43.365, 43.652, 61.15, 84.25, 84.33
R / Rfree (%)	18 / 20.1

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh (pdb code 5n91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh, PDB code: 5n91:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-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]-Pppp-Oh within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl2 b:26.5 occ:1.00 CL E:2L52 0.0 26.5 1.0 C15 E:2L52 1.7 20.5 1.0 C19 E:2L52 2.7 18.2 1.0 H7 E:2L52 2.7 27.1 1.0 C14 E:2L52 2.7 19.6 1.0 H5 E:2L52 2.7 24.2 1.0 HG3 B:GLN79 2.8 25.8 1.0 HG13 B:VAL86 2.8 19.6 1.0 H1 E:2L52 2.8 21.8 1.0 C13 E:2L52 3.0 20.1 1.0 HD2 E:PRO3 3.0 28.6 1.0 HG11 B:VAL86 3.3 19.6 1.0 HG2 B:ARG81 3.3 36.3 1.0 HB2 B:GLN79 3.3 21.1 1.0 C12 E:2L52 3.3 22.6 1.0 CG1 B:VAL86 3.4 16.4 1.0 HE21 B:GLN79 3.5 30.1 1.0 CG B:GLN79 3.5 21.5 1.0 HA B:TRP80 3.7 18.5 1.0 NE2 B:GLN79 3.8 25.1 1.0 HG12 B:VAL86 3.8 19.6 1.0 CD B:GLN79 3.8 25.7 1.0 HE B:ARG81 3.9 40.5 1.0 CB B:GLN79 3.9 17.6 1.0 C18 E:2L52 4.0 20.4 1.0 C16 E:2L52 4.0 21.8 1.0 CD E:PRO3 4.1 23.8 1.0 H6 E:2L52 4.1 24.2 1.0 C B:TRP80 4.1 16.3 1.0 N B:TRP80 4.1 14.8 1.0 CG B:ARG81 4.1 30.3 1.0 CA B:TRP80 4.2 15.4 1.0 HB3 B:ARG81 4.2 29.6 1.0 HD3 B:ARG81 4.2 41.2 1.0 C B:GLN79 4.2 14.7 1.0 O B:TRP80 4.3 15.5 1.0 HE22 B:GLN79 4.3 30.1 1.0 NE B:ARG81 4.3 33.8 1.0 HG2 B:GLN79 4.4 25.8 1.0 O E:ACE1 4.4 43.0 1.0 N4 E:2L52 4.4 27.8 1.0 C11 E:2L52 4.4 23.9 1.0 H B:TRP80 4.4 17.8 1.0 HB3 B:ASN71 4.4 19.8 1.0 CD B:ARG81 4.5 34.3 1.0 HG22 B:VAL86 4.5 21.3 1.0 C17 E:2L52 4.5 22.6 1.0 O B:GLN79 4.5 15.7 1.0 N B:ARG81 4.5 18.8 1.0 N E:PRO3 4.5 22.9 1.0 HD3 E:PRO3 4.5 28.6 1.0 OE1 B:GLN79 4.6 29.9 1.0 HB2 B:ASN71 4.6 19.8 1.0 CB B:ARG81 4.6 24.7 1.0 HB3 B:GLN79 4.7 21.1 1.0 HG21 B:VAL86 4.7 21.3 1.0 C E:ACE1 4.7 38.7 1.0 CB B:VAL86 4.7 16.4 1.0 CA B:GLN79 4.8 15.6 1.0 H B:ARG81 4.8 22.6 1.0 H2 E:2L52 4.8 24.5 1.0 H4 E:2L52 4.8 26.1 1.0 CG2 B:VAL86 4.9 17.7 1.0 HG3 B:ARG81 4.9 36.3 1.0

Chlorine binding site 2 out of 3 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-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]-Pppp-Oh within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:27.0 occ:1.00 CL F:2L52 0.0 27.0 1.0 C15 F:2L52 1.7 22.8 1.0 H6 F:2L52 2.7 27.7 1.0 H7 F:2L52 2.7 28.3 1.0 C19 F:2L52 2.7 20.3 1.0 C14 F:2L52 2.7 21.9 1.0 H1 F:2L52 2.8 24.4 1.0 HG3 A:GLN79 2.9 22.0 1.0 HG13 A:VAL86 3.0 17.6 1.0 C13 F:2L52 3.1 23.1 1.0 HD2 F:PRO3 3.1 27.4 1.0 HG2 A:ARG81 3.2 27.2 1.0 HG11 A:VAL86 3.4 17.6 1.0 C12 F:2L52 3.4 23.6 1.0 HB2 A:GLN79 3.4 19.3 1.0 HE21 A:GLN79 3.5 26.2 1.0 CG1 A:VAL86 3.6 14.7 1.0 CG A:GLN79 3.6 18.3 1.0 HA A:TRP80 3.7 16.6 1.0 NE2 A:GLN79 3.7 21.9 1.0 HE A:ARG81 3.8 37.4 1.0 CD A:GLN79 3.8 22.9 1.0 HG12 A:VAL86 3.9 17.6 1.0 C18 F:2L52 4.0 21.9 1.0 C16 F:2L52 4.0 22.3 1.0 CB A:GLN79 4.0 16.1 1.0 H5 F:2L52 4.1 27.7 1.0 C A:TRP80 4.1 13.8 1.0 CG A:ARG81 4.1 22.7 1.0 CD F:PRO3 4.1 22.9 1.0 CA A:TRP80 4.2 13.8 1.0 N A:TRP80 4.2 12.7 1.0 HB3 A:ARG81 4.2 25.5 1.0 HD3 A:ARG81 4.2 31.0 1.0 HE22 A:GLN79 4.2 26.2 1.0 O A:TRP80 4.2 13.6 1.0 NE A:ARG81 4.3 31.1 1.0 C A:GLN79 4.3 13.0 1.0 N4 F:2L52 4.4 32.5 1.0 O F:ACE1 4.4 48.4 1.0 C11 F:2L52 4.4 22.0 1.0 CD A:ARG81 4.4 25.8 1.0 HB3 A:ASN71 4.4 18.9 1.0 HG2 A:GLN79 4.5 22.0 1.0 H A:TRP80 4.5 15.2 1.0 N A:ARG81 4.5 15.7 1.0 C17 F:2L52 4.5 23.2 1.0 N F:PRO3 4.5 22.6 1.0 O A:GLN79 4.6 13.3 1.0 CB A:ARG81 4.6 21.2 1.0 HD3 F:PRO3 4.6 27.4 1.0 OE1 A:GLN79 4.6 29.2 1.0 HB2 A:ASN71 4.7 18.9 1.0 H A:ARG81 4.7 18.8 1.0 HG22 A:VAL86 4.7 18.8 1.0 C F:ACE1 4.7 44.6 1.0 HB3 A:GLN79 4.8 19.3 1.0 HG3 A:ARG81 4.8 27.2 1.0 HD22 A:ASN71 4.8 24.4 1.0 H2 F:2L52 4.8 26.2 1.0 CA A:GLN79 4.9 14.1 1.0 H4 F:2L52 4.9 26.8 1.0 CB A:VAL86 4.9 14.9 1.0 HG21 A:VAL86 4.9 18.8 1.0 HG2 F:PRO3 4.9 26.3 1.0

Chlorine binding site 3 out of 3 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl2 b:72.3 occ:1.00 CL G:2L52 0.0 72.3 1.0 C15 G:2L52 1.7 80.6 1.0 H5 G:2L52 2.6 99.0 1.0 C19 G:2L52 2.7 89.4 1.0 C14 G:2L52 2.7 83.3 1.0 H7 G:2L52 2.8 0.3 1.0 H1 G:2L52 2.8 0.3 1.0 C13 G:2L52 3.0 82.5 1.0 HH21 A:ARG47 3.3 32.1 1.0 C12 G:2L52 3.4 83.6 1.0 NH2 A:ARG47 3.5 26.7 1.0 HH22 A:ARG47 3.5 32.1 1.0 HD2 G:PRO3 3.7 0.1 1.0 OE1 A:GLU3 3.7 36.0 1.0 CE2 A:TYR38 3.8 16.0 1.0 CZ A:TYR38 3.8 18.9 1.0 C18 G:2L52 4.0 95.3 1.0 C16 G:2L52 4.0 89.0 1.0 HG21 A:VAL49 4.0 22.2 1.0 H6 G:2L52 4.0 99.0 1.0 HE2 A:TYR38 4.1 19.2 1.0 CD2 A:TYR38 4.1 14.5 1.0 CE1 A:TYR38 4.1 17.9 1.0 C11 G:2L52 4.2 86.6 1.0 HG11 A:VAL49 4.2 21.6 1.0 OH A:TYR38 4.3 23.7 1.0 CZ A:ARG47 4.3 23.2 1.0 O G:ACE1 4.3 76.2 1.0 CD1 A:TYR38 4.3 16.4 1.0 CG A:TYR38 4.3 15.3 1.0 CD G:PRO3 4.3 90.1 1.0 HD3 G:PRO3 4.4 0.1 1.0 N G:PRO3 4.5 87.7 1.0 HD2 A:TYR38 4.5 17.4 1.0 HE1 A:TYR38 4.5 21.5 1.0 C17 G:2L52 4.5 94.5 1.0 HH A:TYR38 4.6 28.5 1.0 CD A:GLU3 4.6 34.6 1.0 N4 G:2L52 4.6 81.2 1.0 HE A:ARG47 4.6 24.7 1.0 HB2 A:GLU3 4.7 30.2 1.0 NE A:ARG47 4.8 20.6 1.0 H2 G:2L52 4.9 0.3 1.0 HD1 A:TYR38 4.9 19.7 1.0 H4 G:2L52 4.9 0.8 1.0 C G:ACE1 4.9 75.7 1.0 O4 G:2L52 4.9 87.4 1.0 CG2 A:VAL49 5.0 18.5 1.0 OE2 A:GLU3 5.0 33.5 1.0 NH1 A:ARG47 5.0 22.0 1.0 HH12 A:ARG47 5.0 26.4 1.0

M.Barone, Y.Roske. Enah EVH1 in Complex with Ac-[2-Cl-F]-Pppp-Oh To Be Published.