Chlorine in PDB 5n9p: Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-NH2

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-NH2, PDB code: 5n9p 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)	40.12 / 1.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	47.266, 47.266, 202.722, 90.00, 90.00, 120.00
R / Rfree (%)	20.3 / 22.7

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-NH2 (pdb code 5n9p). 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]-NH2, PDB code: 5n9p:
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]-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]-Pp-[Prom-1]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl2 b:24.9 occ:1.00 CL C:2L52 0.0 24.9 1.0 C15 C:2L52 1.7 27.7 1.0 H5 C:2L52 2.6 34.1 1.0 C19 C:2L52 2.7 28.0 1.0 C14 C:2L52 2.7 28.4 1.0 H1 C:2L52 2.8 33.7 1.0 HG3 B:GLN79 2.9 28.6 1.0 HG3 B:ARG81 3.0 34.4 1.0 C13 C:2L52 3.0 28.4 1.0 H7 C:2L52 3.0 31.4 1.0 HG13 B:VAL86 3.0 27.8 1.0 HG11 B:VAL86 3.3 27.8 1.0 HD3 C:PRO3 3.4 30.4 1.0 HA B:TRP80 3.5 31.1 1.0 HD2 C:PRO3 3.5 30.4 1.0 C12 C:2L52 3.5 26.2 1.0 HG2 B:ARG81 3.6 34.4 1.0 CG1 B:VAL86 3.6 23.1 1.0 CG B:GLN79 3.7 23.8 1.0 CG B:ARG81 3.7 28.6 1.0 HB2 B:GLN79 3.7 23.3 1.0 CD C:PRO3 3.8 25.3 1.0 CD B:GLN79 3.8 26.8 1.0 HE21 B:GLN79 3.9 31.0 1.0 NE2 B:GLN79 3.9 25.8 1.0 C18 C:2L52 4.0 29.4 1.0 C16 C:2L52 4.0 29.6 1.0 C B:TRP80 4.0 26.3 1.0 H6 C:2L52 4.0 34.1 1.0 CA B:TRP80 4.0 25.9 1.0 N B:TRP80 4.1 21.2 1.0 HG12 B:VAL86 4.1 27.8 1.0 CB B:GLN79 4.2 19.4 1.0 N B:ARG81 4.3 26.3 1.0 O C:ACE1 4.3 27.6 1.0 HD3 B:ARG81 4.3 34.0 1.0 HG22 B:VAL86 4.3 29.8 1.0 C B:GLN79 4.3 21.1 1.0 HB3 B:ASN71 4.3 36.8 1.0 O B:TRP80 4.3 24.6 1.0 H B:TRP80 4.4 25.4 1.0 HE22 B:GLN79 4.4 31.0 1.0 OE1 B:GLN79 4.4 29.9 1.0 H B:ARG81 4.4 31.6 1.0 HG2 B:GLN79 4.4 28.6 1.0 HH11 B:ARG81 4.5 33.6 1.0 O B:GLN79 4.5 22.7 1.0 HG21 B:VAL86 4.5 29.8 1.0 C17 C:2L52 4.5 28.3 1.0 N C:PRO3 4.5 23.2 1.0 HB2 B:ASN71 4.5 36.8 1.0 N4 C:2L52 4.6 24.7 1.0 C11 C:2L52 4.6 25.6 1.0 CD B:ARG81 4.6 28.3 1.0 CG2 B:VAL86 4.7 24.8 1.0 HA B:ARG81 4.7 34.4 1.0 C C:ACE1 4.8 27.9 1.0 CB B:VAL86 4.8 21.9 1.0 CB B:ARG81 4.8 27.7 1.0 H2 C:2L52 4.8 35.3 1.0 H4 C:2L52 4.8 35.6 1.0 CA B:ARG81 4.9 28.6 1.0 CB B:ASN71 4.9 30.6 1.0 NH1 B:ARG81 4.9 28.0 1.0 CA B:GLN79 4.9 21.8 1.0

Chlorine binding site 2 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-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]-Pp-[Prom-1]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl2 b:53.5 occ:1.00 CL D:2L52 0.0 53.5 1.0 C15 D:2L52 1.8 57.4 1.0 HG12 B:VAL49 2.4 39.0 1.0 HD2 D:PRO3 2.6 60.7 1.0 HG3 B:ARG51 2.6 28.9 1.0 H6 D:2L52 2.7 66.0 1.0 HG11 B:VAL49 2.7 39.0 1.0 C19 D:2L52 2.7 56.0 1.0 C14 D:2L52 2.8 56.2 1.0 H1 D:2L52 2.9 67.3 1.0 CG1 B:VAL49 2.9 32.4 1.0 HG22 B:VAL58 3.0 29.1 1.0 H7 D:2L52 3.1 64.4 1.0 HE B:ARG51 3.1 31.0 1.0 HG13 B:VAL49 3.1 39.0 1.0 C13 D:2L52 3.2 55.0 1.0 HG13 B:VAL58 3.3 28.6 1.0 NE B:ARG51 3.4 25.8 1.0 CG B:ARG51 3.4 24.1 1.0 HG2 B:ARG51 3.6 28.9 1.0 CD D:PRO3 3.6 50.5 1.0 C12 D:2L52 3.6 53.6 1.0 CD B:ARG51 3.8 23.3 1.0 CG2 B:VAL58 3.9 24.2 1.0 HD3 D:PRO3 3.9 60.7 1.0 HG21 B:VAL58 4.0 29.1 1.0 HD2 B:ARG51 4.0 28.0 1.0 CZ B:ARG51 4.0 26.8 1.0 HH21 B:ARG51 4.0 30.3 1.0 C18 D:2L52 4.1 54.8 1.0 CG1 B:VAL58 4.1 23.8 1.0 C16 D:2L52 4.1 56.2 1.0 H5 D:2L52 4.2 66.0 1.0 HG11 B:VAL58 4.2 28.6 1.0 H B:GLY50 4.3 28.9 1.0 O B:GLY50 4.3 22.3 1.0 CB B:VAL49 4.3 28.0 1.0 NH2 B:ARG51 4.3 25.2 1.0 HA B:VAL58 4.3 24.2 1.0 O D:ACE1 4.4 59.5 1.0 C B:GLY50 4.4 22.5 1.0 HB B:VAL49 4.4 33.7 1.0 N B:GLY50 4.4 24.0 1.0 N D:PRO3 4.5 49.9 1.0 CB B:VAL58 4.5 20.6 1.0 CG D:PRO3 4.5 51.1 1.0 C17 D:2L52 4.6 55.4 1.0 HG23 B:VAL58 4.6 29.1 1.0 C11 D:2L52 4.6 49.6 1.0 HG3 D:PRO3 4.6 61.4 1.0 HG2 D:PRO3 4.6 61.4 1.0 CB B:ARG51 4.7 24.1 1.0 HD3 B:ARG51 4.7 28.0 1.0 N4 D:2L52 4.8 53.9 1.0 N B:ARG51 4.8 20.0 1.0 C B:VAL49 4.8 22.9 1.0 HG12 B:VAL58 4.9 28.6 1.0 CA B:GLY50 4.9 24.4 1.0 H2 D:2L52 4.9 65.8 1.0 HB2 B:ARG51 4.9 29.0 1.0 NH1 B:ARG51 4.9 22.7 1.0 CA B:VAL58 4.9 20.1 1.0 HA2 B:GLY50 4.9 29.3 1.0 HH22 B:ARG51 5.0 30.3 1.0 H4 D:2L52 5.0 67.5 1.0 C D:ACE1 5.0 58.5 1.0

Chlorine binding site 3 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-NH2


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]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl2 b:48.9 occ:1.00 CL E:2L52 0.0 48.9 1.0 C15 E:2L52 1.7 44.3 1.0 H5 E:2L52 2.6 58.2 1.0 C19 E:2L52 2.6 43.5 1.0 C14 E:2L52 2.7 45.9 1.0 H1 E:2L52 2.8 52.2 1.0 HD2 E:PRO3 3.0 51.1 1.0 HG13 A:VAL86 3.0 37.1 1.0 HG3 A:GLN79 3.0 49.3 1.0 C13 E:2L52 3.0 48.4 1.0 HG11 A:VAL86 3.1 37.1 1.0 H7 E:2L52 3.1 62.2 1.0 HG2 A:ARG81 3.2 43.6 0.6 HG3 A:ARG81 3.2 43.3 0.4 HG3 A:ARG81 3.3 43.6 0.6 CG1 A:VAL86 3.5 30.8 1.0 HG2 A:ARG81 3.5 43.3 0.4 C12 E:2L52 3.6 51.8 1.0 HB2 A:GLN79 3.7 45.8 1.0 CG A:ARG81 3.7 36.3 0.6 HE21 A:GLN79 3.7 46.7 1.0 CG A:GLN79 3.7 41.0 1.0 CG A:ARG81 3.8 36.1 0.4 NE2 A:GLN79 3.9 38.9 1.0 CD A:GLN79 3.9 40.0 1.0 HE A:ARG81 3.9 39.4 0.6 HA A:TRP80 3.9 46.7 1.0 C18 E:2L52 3.9 41.5 1.0 C16 E:2L52 4.0 45.1 1.0 HG12 A:VAL86 4.0 37.1 1.0 H6 E:2L52 4.0 58.2 1.0 CD E:PRO3 4.0 42.5 1.0 NE A:ARG81 4.0 32.8 0.6 HD3 A:ARG81 4.2 45.7 0.4 CB A:GLN79 4.2 38.1 1.0 HE22 A:GLN79 4.3 46.7 1.0 C A:TRP80 4.3 35.9 1.0 N A:TRP80 4.3 37.0 1.0 CA A:TRP80 4.4 38.9 1.0 HH11 A:ARG81 4.4 43.7 0.4 HG22 A:VAL86 4.4 36.2 1.0 HG21 A:VAL86 4.5 36.2 1.0 C17 E:2L52 4.5 43.0 1.0 CD A:ARG81 4.5 37.9 0.6 CZ A:ARG81 4.5 33.5 0.6 HB3 A:ASN71 4.5 55.6 1.0 C A:GLN79 4.5 38.7 1.0 HD3 E:PRO3 4.5 51.1 1.0 OE1 A:GLN79 4.5 44.3 1.0 O A:TRP80 4.5 34.7 1.0 HH21 A:ARG81 4.5 37.1 0.6 H A:TRP80 4.5 44.1 1.0 HG2 A:GLN79 4.6 49.3 1.0 CD A:ARG81 4.6 38.1 0.4 C11 E:2L52 4.6 50.2 1.0 N E:PRO3 4.6 46.5 1.0 N A:ARG81 4.6 37.0 0.4 N A:ARG81 4.6 36.7 0.6 NH2 A:ARG81 4.7 30.9 0.6 CB A:VAL86 4.7 28.5 1.0 CG2 A:VAL86 4.7 30.1 1.0 H2 E:2L52 4.8 49.8 1.0 N4 E:2L52 4.8 55.7 1.0 O A:GLN79 4.8 39.0 1.0 HB2 A:ASN71 4.8 55.6 1.0 H4 E:2L52 4.8 54.2 1.0 H A:ARG81 4.9 44.4 0.4 H A:ARG81 4.9 44.1 0.6 HD22 A:ASN71 4.9 49.1 1.0 NH1 A:ARG81 4.9 36.3 0.4 CB A:ARG81 4.9 36.5 0.6 HA A:ARG81 4.9 44.3 0.4 HA A:ARG81 4.9 43.5 0.6 HB3 A:GLN79 5.0 45.8 1.0

Chlorine binding site 4 out of 4 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-Pp-[Prom-1]-NH2


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]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:22.2 occ:1.00 HN2 C:NH26 2.2 25.7 1.0 H B:TRP23 2.4 24.9 1.0 H37 C:92B5 3.0 23.3 1.0 HD1 B:TRP23 3.0 27.1 1.0 HA B:LYS22 3.1 26.8 1.0 N C:NH26 3.2 21.3 1.0 O C:HOH103 3.2 24.4 1.0 HB2 B:LYS22 3.3 29.6 1.0 N B:TRP23 3.3 21.0 1.0 HB2 B:TRP23 3.4 25.0 1.0 HN1 C:NH26 3.8 25.7 1.0 CA B:LYS22 3.8 22.6 1.0 C2 C:92B5 3.9 19.4 1.0 CD1 B:TRP23 3.9 22.5 1.0 CB B:LYS22 3.9 24.6 1.0 C1 C:92B5 4.0 22.6 1.0 C B:LYS22 4.0 22.6 1.0 CB B:TRP23 4.1 20.8 1.0 CA B:TRP23 4.2 20.1 1.0 HB3 B:LYS22 4.3 29.6 1.0 CG B:TRP23 4.4 21.1 1.0 O B:TRP23 4.4 23.2 1.0 H36 C:92B5 4.7 32.4 1.0 O7 C:92B5 4.8 19.2 1.0 C B:TRP23 4.8 23.9 1.0 C3 C:92B5 4.8 26.9 1.0 N1 C:92B5 4.9 20.1 1.0 H35 C:92B5 4.9 26.1 1.0 HB3 B:TRP23 4.9 25.0 1.0 O B:LYS21 4.9 25.4 1.0 HE1 B:TYR16 5.0 30.9 1.0

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