Chlorine in PDB 5ncf: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-4]-Oh

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-4]-Oh, PDB code: 5ncf 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)	38.56 / 1.40
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	34.715, 43.364, 44.181, 60.97, 84.19, 84.16
R / Rfree (%)	21.9 / 25.8

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-4]-Oh (pdb code 5ncf). 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-4]-Oh, PDB code: 5ncf:
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-4]-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]-[Prom-2]-[Prom-4]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:19.9 occ:1.00 CL A:8T5201 0.0 19.9 1.0 C15 A:8T5201 1.7 15.1 1.0 C19 A:8T5201 2.7 15.6 1.0 C14 A:8T5201 2.7 14.8 1.0 H2A A:8T5201 2.7 21.3 1.0 HG3 A:ARG81 2.8 26.5 1.0 H12 A:8T5201 2.8 23.2 1.0 H19 A:8T5201 2.8 18.7 1.0 C13 A:8T5201 3.0 17.8 1.0 HG13 A:VAL86 3.1 16.0 1.0 HD3 A:ARG81 3.2 31.2 1.0 HG2 A:ARG81 3.2 26.5 1.0 HG3 A:GLN79 3.3 22.3 1.0 CG A:ARG81 3.3 22.1 1.0 HB2 A:GLN79 3.4 21.5 1.0 C12 A:8T5201 3.4 19.4 1.0 HG11 A:VAL86 3.5 16.0 1.0 H36 A:8T5201 3.5 24.9 1.0 HA A:TRP80 3.6 15.3 1.0 H30 A:8T5201 3.6 24.9 1.0 OE1 A:GLN79 3.7 25.1 1.0 CG1 A:VAL86 3.7 13.3 1.0 CD A:ARG81 3.8 26.0 1.0 CD A:GLN79 3.8 19.8 1.0 CG A:GLN79 3.8 18.6 1.0 C30 A:8T5201 3.9 20.7 1.0 HG12 A:VAL86 3.9 16.0 1.0 C16 A:8T5201 4.0 12.5 1.0 C18 A:8T5201 4.0 14.5 1.0 N A:TRP80 4.0 11.0 1.0 C A:TRP80 4.1 14.1 1.0 H13 A:8T5201 4.1 21.3 1.0 CB A:GLN79 4.1 17.9 1.0 CA A:TRP80 4.1 12.8 1.0 H A:TRP80 4.2 13.2 1.0 C A:GLN79 4.3 11.2 1.0 HB3 A:ASN71 4.3 15.3 1.0 O A:TRP80 4.3 12.7 1.0 C11 A:8T5201 4.4 23.5 1.0 C17 A:8T5201 4.4 14.1 1.0 N5 A:8T5201 4.5 24.7 1.0 O5 A:8T5201 4.5 25.8 1.0 HD2 A:ARG81 4.5 31.2 1.0 N A:ARG81 4.5 13.5 1.0 HH11 A:ARG81 4.5 30.7 1.0 N4 A:8T5201 4.5 19.7 1.0 O A:GLN79 4.5 12.8 1.0 NE2 A:GLN79 4.5 20.6 1.0 HB2 A:ASN71 4.6 15.3 1.0 NE A:ARG81 4.6 28.1 1.0 CB A:ARG81 4.7 18.6 1.0 H A:ARG81 4.7 16.2 1.0 HG2 A:GLN79 4.8 22.3 1.0 HB3 A:GLN79 4.8 21.5 1.0 H18 A:8T5201 4.8 17.4 1.0 CA A:GLN79 4.8 11.6 1.0 H16 A:8T5201 4.8 15.0 1.0 C32 A:8T5201 4.9 23.7 1.0 HE22 A:GLN79 4.9 24.7 1.0 HG22 A:VAL86 4.9 14.6 1.0 CB A:ASN71 4.9 12.8 1.0 HE21 A:GLN79 4.9 24.7 1.0

Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-4]-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]-[Prom-2]-[Prom-4]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl204 b:22.4 occ:1.00 CL B:8T5204 0.0 22.4 1.0 C15 B:8T5204 1.8 17.1 1.0 H2A B:8T5204 2.6 25.4 1.0 C14 B:8T5204 2.7 18.6 1.0 C19 B:8T5204 2.7 17.4 1.0 HG13 B:VAL86 2.8 20.5 1.0 HG3 B:ARG81 2.8 27.2 1.0 H30 B:8T5204 2.8 25.5 1.0 H12 B:8T5204 2.9 29.2 1.0 H19 B:8T5204 2.9 20.9 1.0 C13 B:8T5204 3.0 21.2 1.0 HG2 B:ARG81 3.2 27.2 1.0 HG3 B:GLN79 3.3 24.5 1.0 HG11 B:VAL86 3.3 20.5 1.0 CG B:ARG81 3.4 22.6 1.0 CG1 B:VAL86 3.4 17.1 1.0 HB2 B:GLN79 3.5 21.8 1.0 C12 B:8T5204 3.5 24.4 1.0 HD3 B:ARG81 3.5 33.0 1.0 HA B:TRP80 3.6 20.2 1.0 HG12 B:VAL86 3.7 20.5 1.0 OE1 B:GLN79 3.8 25.9 1.0 C30 B:8T5204 3.9 21.2 1.0 CG B:GLN79 3.9 20.4 1.0 CD B:GLN79 3.9 23.7 1.0 CD B:ARG81 4.0 27.5 1.0 C16 B:8T5204 4.0 19.4 1.0 C18 B:8T5204 4.0 15.8 1.0 C B:TRP80 4.1 18.1 1.0 H13 B:8T5204 4.1 25.4 1.0 O5 B:8T5204 4.1 28.6 1.0 N B:TRP80 4.1 15.1 1.0 CA B:TRP80 4.1 16.8 1.0 CB B:GLN79 4.1 18.2 1.0 HH11 B:ARG81 4.2 28.6 1.0 H36 B:8T5204 4.2 25.5 1.0 O B:TRP80 4.3 14.9 1.0 C B:GLN79 4.3 17.0 1.0 H B:TRP80 4.3 18.2 1.0 N B:ARG81 4.5 16.8 1.0 HB3 B:ASN71 4.5 16.8 1.0 N4 B:8T5204 4.5 27.8 1.0 C11 B:8T5204 4.5 25.3 1.0 C17 B:8T5204 4.5 17.3 1.0 HG22 B:VAL86 4.5 19.0 1.0 N5 B:8T5204 4.5 24.1 1.0 O B:GLN79 4.6 13.9 1.0 HD2 B:ARG81 4.6 33.0 1.0 C32 B:8T5204 4.7 30.8 1.0 CB B:ARG81 4.7 18.2 1.0 CB B:VAL86 4.7 15.3 1.0 H B:ARG81 4.7 20.1 1.0 NE2 B:GLN79 4.8 25.4 1.0 HG2 B:GLN79 4.8 24.5 1.0 HG21 B:VAL86 4.8 19.0 1.0 NH1 B:ARG81 4.8 23.8 1.0 HB3 B:GLN79 4.9 21.8 1.0 H16 B:8T5204 4.9 23.3 1.0 HB2 B:ASN71 4.9 16.8 1.0 H18 B:8T5204 4.9 18.9 1.0 C29 B:8T5204 4.9 20.7 1.0 CA B:GLN79 4.9 15.7 1.0 CG2 B:VAL86 4.9 15.8 1.0 NE B:ARG81 4.9 31.7 1.0 H29 B:8T5204 5.0 24.9 1.0 HA B:VAL86 5.0 16.6 1.0

R.Opitz, M.Muller, 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.Kuhne. 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