Chlorine in PDB 5n9c: Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Oh

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Oh, PDB code: 5n9c 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)	37.12 / 1.16
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.761, 43.386, 43.593, 61.40, 84.03, 84.10
R / Rfree (%)	13.9 / 16.9

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Oh (pdb code 5n9c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Oh, PDB code: 5n9c:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-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-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2 b:14.3 occ:1.00 CL F:2L52 0.0 14.3 1.0 C15 F:2L52 1.7 13.2 1.0 C19 F:2L52 2.7 13.3 1.0 H5 F:2L52 2.7 17.4 1.0 C14 F:2L52 2.8 13.9 1.0 H7 F:2L52 2.8 18.9 1.0 H1 F:2L52 2.8 15.9 1.0 HG3 A:GLN79 2.9 15.2 1.0 HG3 A:ARG81 3.0 14.0 0.4 C13 F:2L52 3.1 14.4 1.0 HG13 A:VAL86 3.1 15.3 1.0 HD3 A:ARG81 3.2 23.9 0.6 HG2 A:ARG81 3.3 14.0 0.4 HD3 F:PRO3 3.4 19.7 1.0 C12 F:2L52 3.4 15.8 1.0 HB2 A:GLN79 3.5 12.6 1.0 HB3 A:ARG81 3.5 18.7 0.6 HD2 F:PRO3 3.5 19.7 1.0 HA A:TRP80 3.6 9.6 1.0 CG A:ARG81 3.6 11.6 0.4 HG11 A:VAL86 3.6 15.3 1.0 CG A:GLN79 3.6 12.6 1.0 HE21 A:GLN79 3.7 21.2 1.0 CG1 A:VAL86 3.8 12.7 1.0 CD A:GLN79 3.8 15.3 1.0 NE2 A:GLN79 3.8 17.6 1.0 HE A:ARG81 3.9 15.8 0.4 CD F:PRO3 3.9 16.4 1.0 C A:TRP80 4.0 9.5 1.0 C18 F:2L52 4.0 14.9 1.0 N A:TRP80 4.0 7.6 1.0 C16 F:2L52 4.0 13.6 1.0 CA A:TRP80 4.0 7.9 1.0 CB A:GLN79 4.1 10.5 1.0 O F:ACE1 4.1 25.4 1.0 HH11 A:ARG81 4.1 20.6 0.6 H6 F:2L52 4.1 17.4 1.0 CD A:ARG81 4.1 19.9 0.6 HG12 A:VAL86 4.1 15.3 1.0 O A:TRP80 4.1 9.6 1.0 H A:TRP80 4.2 9.2 1.0 C A:GLN79 4.3 7.9 1.0 NE A:ARG81 4.3 13.2 0.4 HE22 A:GLN79 4.3 21.2 1.0 CB A:ARG81 4.4 15.6 0.6 CD A:ARG81 4.4 14.3 0.4 N A:ARG81 4.4 10.2 0.4 HD3 A:ARG81 4.4 17.2 0.4 HB3 A:ASN71 4.4 12.1 1.0 OE1 A:GLN79 4.5 17.6 1.0 N A:ARG81 4.5 11.9 0.6 HG2 A:GLN79 4.5 15.2 1.0 HG2 A:ARG81 4.5 20.1 0.6 N4 F:2L52 4.5 17.6 1.0 C11 F:2L52 4.5 17.4 1.0 C17 F:2L52 4.5 14.5 1.0 HD2 A:ARG81 4.5 23.9 0.6 N F:PRO3 4.5 16.5 1.0 CG A:ARG81 4.6 16.7 0.6 O A:GLN79 4.6 9.0 1.0 H A:ARG81 4.7 12.2 0.4 C F:ACE1 4.7 24.3 1.0 HG22 A:VAL86 4.7 16.3 1.0 NH1 A:ARG81 4.8 17.1 0.6 H A:ARG81 4.8 14.3 0.6 HB2 A:ASN71 4.8 12.1 1.0 HB3 A:GLN79 4.8 12.6 1.0 CB A:ARG81 4.8 9.2 0.4 CA A:GLN79 4.9 8.0 1.0 H2 F:2L52 4.9 17.9 1.0 H4 F:2L52 4.9 16.4 1.0 HA A:ARG81 5.0 11.2 0.4

Chlorine binding site 2 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-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-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl2 b:14.8 occ:1.00 CL G:2L52 0.0 14.8 1.0 C15 G:2L52 1.7 13.1 1.0 C19 G:2L52 2.7 12.9 1.0 C14 G:2L52 2.7 13.0 1.0 H6 G:2L52 2.8 14.9 1.0 H1 G:2L52 2.8 15.5 1.0 H7 G:2L52 2.8 15.8 1.0 HG13 B:VAL86 2.9 17.2 1.0 HG3 B:GLN79 3.0 14.9 1.0 C13 G:2L52 3.1 12.4 1.0 HG3 B:ARG81 3.1 13.9 0.5 C12 G:2L52 3.5 13.1 1.0 HB2 B:GLN79 3.5 14.3 1.0 HG11 B:VAL86 3.5 17.2 1.0 HG2 B:ARG81 3.5 13.9 0.5 HB3 B:ARG81 3.6 17.6 0.5 HA B:TRP80 3.6 13.0 1.0 CG1 B:VAL86 3.6 14.3 1.0 HD2 G:PRO3 3.6 18.2 1.0 CG B:GLN79 3.7 12.4 1.0 HE21 B:GLN79 3.7 19.2 1.0 HD3 G:PRO3 3.7 18.2 1.0 CG B:ARG81 3.7 11.5 0.5 HE B:ARG81 3.8 25.1 0.5 HD3 B:ARG81 3.8 17.8 0.5 HG2 B:ARG81 3.9 19.3 0.5 NE2 B:GLN79 3.9 16.0 1.0 CD B:GLN79 3.9 13.9 1.0 C18 G:2L52 4.0 14.2 1.0 C16 G:2L52 4.0 13.3 1.0 O G:ACE1 4.0 17.3 1.0 CD G:PRO3 4.0 15.1 1.0 HG12 B:VAL86 4.0 17.2 1.0 C B:TRP80 4.0 11.1 1.0 N B:TRP80 4.0 10.4 1.0 CA B:TRP80 4.1 10.8 1.0 CB B:GLN79 4.1 11.9 1.0 H5 G:2L52 4.1 14.9 1.0 HH11 B:ARG81 4.1 11.1 0.5 O B:TRP80 4.2 12.2 1.0 NE B:ARG81 4.2 20.9 0.5 H B:TRP80 4.2 12.5 1.0 C B:GLN79 4.3 10.1 1.0 CB B:ARG81 4.4 14.7 0.5 HE22 B:GLN79 4.4 19.2 1.0 CD B:ARG81 4.4 17.4 0.5 CG B:ARG81 4.4 16.0 0.5 N4 G:2L52 4.5 14.0 1.0 C17 G:2L52 4.5 14.3 1.0 HG22 B:VAL86 4.5 14.7 1.0 C11 G:2L52 4.5 12.8 1.0 HG2 B:GLN79 4.5 14.9 1.0 N B:ARG81 4.5 11.3 0.5 N B:ARG81 4.5 12.4 0.5 HB3 B:ASN71 4.6 16.2 1.0 OE1 B:GLN79 4.6 16.9 1.0 CD B:ARG81 4.6 14.8 0.5 O B:GLN79 4.6 10.5 1.0 HD3 B:ARG81 4.6 20.9 0.5 N G:PRO3 4.6 13.9 1.0 C G:ACE1 4.6 16.5 1.0 H2 G:2L52 4.8 17.0 1.0 NH1 B:ARG81 4.8 9.2 0.5 CB B:VAL86 4.8 10.8 1.0 HB3 B:GLN79 4.8 14.3 1.0 H B:ARG81 4.8 13.6 0.5 HG21 B:VAL86 4.9 14.7 1.0 H B:ARG81 4.9 14.9 0.5 HB2 B:ASN71 4.9 16.2 1.0 H4 G:2L52 4.9 16.0 1.0 CA B:GLN79 4.9 10.5 1.0 CZ B:ARG81 4.9 20.8 0.5 CG2 B:VAL86 5.0 12.2 1.0 HH21 B:ARG81 5.0 25.6 0.5 CB B:ARG81 5.0 10.8 0.5

Chlorine binding site 3 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-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]-Pp-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl2 b:49.1 occ:1.00 CL H:2L52 0.0 49.1 1.0 C15 H:2L52 1.7 43.9 1.0 H7 H:2L52 2.7 40.9 1.0 C19 H:2L52 2.7 42.3 1.0 C14 H:2L52 2.7 40.8 1.0 H6 H:2L52 2.7 45.1 1.0 H1 H:2L52 2.8 50.8 1.0 HH11 B:ARG51 3.0 32.1 1.0 HD2 B:ARG51 3.0 24.4 1.0 HD2 H:PRO3 3.0 36.8 1.0 O B:HOH343 3.0 25.3 1.0 C13 H:2L52 3.1 37.5 1.0 O B:HOH328 3.1 28.6 1.0 C12 H:2L52 3.3 34.0 1.0 HG11 B:VAL49 3.4 17.6 1.0 NH1 B:ARG51 3.6 26.7 1.0 HH12 B:ARG51 3.9 32.1 1.0 CD H:PRO3 3.9 30.7 1.0 CD B:ARG51 4.0 20.3 1.0 C18 H:2L52 4.0 42.0 1.0 C16 H:2L52 4.0 41.8 1.0 HD3 H:PRO3 4.1 36.8 1.0 H5 H:2L52 4.1 45.1 1.0 HG12 B:VAL49 4.2 17.6 1.0 CG1 B:VAL49 4.2 14.6 1.0 OH B:TYR38 4.2 16.5 1.0 HD3 B:ARG51 4.3 24.4 1.0 HE2 B:TYR38 4.3 17.4 1.0 N4 H:2L52 4.4 34.6 1.0 C11 H:2L52 4.4 32.4 1.0 CZ B:ARG51 4.4 25.4 1.0 N H:PRO3 4.5 29.9 1.0 C17 H:2L52 4.5 42.2 1.0 NE B:ARG51 4.6 23.0 1.0 HG3 B:ARG51 4.6 22.3 1.0 HH B:TYR38 4.6 19.9 1.0 CE2 B:TYR38 4.7 14.4 1.0 HG13 B:VAL49 4.7 17.6 1.0 CZ B:TYR38 4.7 15.7 1.0 H8 H:2L52 4.8 41.6 1.0 H2 H:2L52 4.8 50.4 1.0 HG22 B:VAL58 4.8 20.8 1.0 CG B:ARG51 4.9 18.5 1.0 H4 H:2L52 4.9 50.1 1.0

Chlorine binding site 4 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Oh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ M:Cl2 b:35.2 occ:0.77 CL M:2L52 0.0 35.2 0.8 C15 M:2L52 1.7 27.3 0.8 H6 M:2L52 2.5 29.1 0.8 C19 M:2L52 2.6 26.1 0.8 C14 M:2L52 2.7 24.5 0.8 H1 M:2L52 2.7 31.3 0.8 HA2 A:GLY-1 2.8 28.1 1.0 C13 M:2L52 3.0 24.3 0.8 O4 M:2L52 3.5 22.6 0.8 C11 M:2L52 3.6 20.8 0.8 CA A:GLY-1 3.7 23.4 1.0 HA3 A:GLY-1 3.8 28.1 1.0 H5 M:2L52 3.9 29.1 0.8 C18 M:2L52 3.9 23.1 0.8 C12 M:2L52 3.9 22.9 0.8 C16 M:2L52 3.9 23.8 0.8 O A:HOH364 4.0 34.5 1.0 O M:PRO3 4.0 16.8 0.8 O A:HOH340 4.1 36.3 1.0 HH22 A:ARG47 4.1 20.6 1.0 N M:PRO3 4.2 19.4 0.8 H1 A:GLY-1 4.3 29.6 1.0 C17 M:2L52 4.4 22.4 0.8 C M:PRO3 4.5 17.9 0.8 N A:GLY-1 4.5 24.7 1.0 H2 A:GLY-1 4.6 29.6 1.0 H7 M:2L52 4.6 27.5 0.8 H A:SER0 4.6 25.4 1.0 C A:GLY-1 4.7 21.1 1.0 NH2 A:ARG47 4.7 17.1 1.0 HH21 A:ARG47 4.8 20.6 1.0 H2 M:2L52 4.8 27.7 0.8 HD2 M:PRO3 4.8 24.4 0.8 CA M:PRO3 4.8 17.9 0.8 H4 M:2L52 4.8 28.6 0.8 N A:SER0 4.9 21.1 1.0 N4 M:2L52 4.9 23.0 0.8 HA M:PRO4 5.0 26.3 0.8

R.Opitz, M.Mueller, C.Reuter, M.Barone, A.Soicke, Y.Roske, K.Piotukh, P.Huy, M.Beerbaum, B.Wiesner, M.Beyermann, P.Schmieder, C.Freund, R.Volkmer, H.Oschkinat, H.G.Schmalz, R.Kuehne. A Modular Toolkit to Inhibit Proline-Rich Motif-Mediated Protein-Protein Interactions. Proc. Natl. Acad. Sci. V. 112 5011 2015U.S.A..
ISSN: ESSN 1091-6490
PubMed: 25848013
DOI: 10.1073/PNAS.1422054112