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

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh, PDB code: 5naj 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)	40.38 / 1.46
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	77.954, 80.766, 73.630, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh (pdb code 5naj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh, PDB code: 5naj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[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]-[Prom-1]-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.8 occ:1.00 CL A:8SE201 0.0 18.8 1.0 C15 A:8SE201 1.7 14.8 1.0 C19 A:8SE201 2.6 19.2 1.0 H13 A:8SE201 2.6 16.6 1.0 C14 A:8SE201 2.7 13.0 1.0 H19 A:8SE201 2.8 23.1 1.0 HG3 A:GLN79 2.9 16.6 1.0 HG3 A:ARG81 3.0 24.7 0.4 C13 A:8SE201 3.1 13.8 1.0 HG3 A:ARG81 3.1 26.4 0.6 HG13 A:VAL86 3.2 17.2 1.0 H12 A:8SE201 3.2 26.6 1.0 H36 A:8SE201 3.2 21.6 1.0 HG11 A:VAL86 3.3 17.2 1.0 HG2 A:ARG81 3.4 26.4 0.6 H30 A:8SE201 3.4 21.6 1.0 HA A:TRP80 3.5 17.2 1.0 CG A:GLN79 3.6 13.8 1.0 HG2 A:ARG81 3.6 24.7 0.4 C12 A:8SE201 3.7 22.2 1.0 CG1 A:VAL86 3.7 14.3 1.0 CG A:ARG81 3.7 22.0 0.6 CG A:ARG81 3.7 20.6 0.4 CD A:GLN79 3.7 14.6 1.0 HB2 A:GLN79 3.8 14.7 1.0 C30 A:8SE201 3.8 18.0 1.0 OE1 A:GLN79 3.9 15.9 1.0 C18 A:8SE201 3.9 13.4 1.0 C16 A:8SE201 4.0 13.4 1.0 HB3 A:ASN71 4.0 15.6 1.0 H2A A:8SE201 4.1 16.6 1.0 CA A:TRP80 4.1 14.4 1.0 C A:TRP80 4.1 17.1 1.0 N A:TRP80 4.1 12.5 1.0 HE A:ARG81 4.1 26.5 0.6 HG12 A:VAL86 4.2 17.2 1.0 CB A:GLN79 4.2 12.2 1.0 NE A:ARG81 4.2 22.1 0.6 C A:GLN79 4.3 13.1 1.0 HD3 A:ARG81 4.3 27.0 0.4 NE2 A:GLN79 4.3 16.1 1.0 N A:ARG81 4.4 16.4 0.4 N A:ARG81 4.4 17.0 0.6 HG22 A:VAL86 4.4 18.8 1.0 H A:TRP80 4.4 15.0 1.0 O A:GLN79 4.4 13.2 1.0 HG2 A:GLN79 4.4 16.6 1.0 O A:TRP80 4.5 13.3 1.0 C17 A:8SE201 4.5 15.9 1.0 HG21 A:VAL86 4.5 18.8 1.0 N5 A:8SE201 4.5 17.3 1.0 HH11 A:ARG81 4.5 32.9 0.4 CD A:ARG81 4.5 22.5 0.4 HB2 A:ASN71 4.5 15.6 1.0 HE22 A:GLN79 4.5 19.3 1.0 H A:ARG81 4.6 20.4 0.6 H A:ARG81 4.6 19.7 0.4 CD A:ARG81 4.6 23.0 0.6 C11 A:8SE201 4.6 17.3 1.0 CZ A:ARG81 4.6 30.9 0.6 HE21 A:GLN79 4.7 19.3 1.0 CB A:ASN71 4.7 13.0 1.0 HA A:ARG81 4.7 18.5 0.4 HA A:ARG81 4.7 17.6 0.6 CG2 A:VAL86 4.8 15.6 1.0 HH12 A:ARG81 4.8 34.0 0.6 H18 A:8SE201 4.8 16.1 1.0 NH1 A:ARG81 4.8 27.4 0.4 N4 A:8SE201 4.8 32.5 1.0 CB A:ARG81 4.9 16.8 0.4 H16 A:8SE201 4.9 16.1 1.0 CB A:ARG81 4.9 16.6 0.6 CB A:VAL86 4.9 13.1 1.0 NH1 A:ARG81 4.9 28.4 0.6 NE A:ARG81 4.9 24.0 0.4 CA A:ARG81 4.9 15.4 0.4 CA A:ARG81 4.9 14.7 0.6 CA A:GLN79 4.9 9.7 1.0

Chlorine binding site 2 out of 6 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[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]-[Prom-1]-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:18.0 occ:1.00 CL B:8SE201 0.0 18.0 1.0 C15 B:8SE201 1.7 15.4 1.0 C19 B:8SE201 2.7 16.7 1.0 H2A B:8SE201 2.7 17.8 1.0 C14 B:8SE201 2.7 16.4 1.0 H19 B:8SE201 2.8 20.1 1.0 HG3 B:GLN79 2.8 19.0 1.0 H12 B:8SE201 3.0 18.5 1.0 HG3 B:ARG81 3.0 23.5 1.0 HG12 B:VAL86 3.0 16.5 1.0 C13 B:8SE201 3.1 14.8 1.0 HG2 B:ARG81 3.3 23.5 1.0 H36 B:8SE201 3.4 23.6 1.0 HA B:TRP80 3.4 15.7 1.0 C12 B:8SE201 3.5 15.4 1.0 H30 B:8SE201 3.6 23.6 1.0 CG B:ARG81 3.6 19.6 1.0 CG B:GLN79 3.6 15.8 1.0 HB2 B:GLN79 3.8 14.0 1.0 CD B:GLN79 3.8 17.1 1.0 HD3 B:ARG81 3.8 28.7 1.0 CG1 B:VAL86 3.8 13.8 1.0 HG11 B:VAL86 3.8 16.5 1.0 C30 B:8SE201 3.9 19.6 1.0 HB3 B:ASN71 3.9 18.5 1.0 C18 B:8SE201 3.9 16.0 1.0 C16 B:8SE201 4.0 18.3 1.0 OE1 B:GLN79 4.0 16.5 1.0 N B:TRP80 4.0 13.1 1.0 CA B:TRP80 4.0 13.1 1.0 H13 B:8SE201 4.1 17.8 1.0 C B:GLN79 4.1 11.6 1.0 HH11 B:ARG81 4.1 25.4 1.0 C B:TRP80 4.2 12.8 1.0 HG13 B:VAL86 4.2 16.5 1.0 CB B:GLN79 4.2 11.7 1.0 HG23 B:VAL86 4.2 16.9 1.0 O B:GLN79 4.2 15.3 1.0 O5 B:8SE201 4.2 17.2 1.0 CD B:ARG81 4.2 23.9 1.0 HB2 B:ASN71 4.3 18.5 1.0 H B:TRP80 4.3 15.7 1.0 NE2 B:GLN79 4.3 16.3 1.0 HG2 B:GLN79 4.4 19.0 1.0 C17 B:8SE201 4.5 17.9 1.0 O B:TRP80 4.5 14.4 1.0 HE21 B:GLN79 4.5 19.6 1.0 N5 B:8SE201 4.6 16.1 1.0 N B:ARG81 4.6 13.1 1.0 CB B:ASN71 4.6 15.4 1.0 C11 B:8SE201 4.6 16.6 1.0 N4 B:8SE201 4.6 16.7 1.0 NH1 B:ARG81 4.7 21.1 1.0 HE22 B:GLN79 4.8 19.6 1.0 C32 B:8SE201 4.8 15.0 1.0 H B:ARG81 4.8 15.7 1.0 H18 B:8SE201 4.8 19.2 1.0 CA B:GLN79 4.8 11.3 1.0 H16 B:8SE201 4.8 21.9 1.0 CB B:ARG81 4.9 17.6 1.0 OD1 B:ASN71 5.0 18.6 1.0

Chlorine binding site 3 out of 6 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[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]-[Prom-1]-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:18.6 occ:1.00 CL B:8SB202 0.0 18.6 1.0 C15 B:8SB202 1.7 19.3 1.0 H2A B:8SB202 2.5 20.3 1.0 C19 B:8SB202 2.6 28.2 1.0 C14 B:8SB202 2.6 16.4 1.0 H19 B:8SB202 2.8 33.9 1.0 HB3 B:ASN98 2.8 16.8 0.4 C13 B:8SB202 3.0 16.9 1.0 H12 B:8SB202 3.0 17.3 1.0 HB3 B:GLU95 3.1 19.8 1.0 HA B:GLU95 3.1 15.6 1.0 HB2 B:ASN98 3.2 17.3 0.6 HG22 C:VAL99 3.2 22.3 1.0 HG21 C:VAL99 3.3 22.3 1.0 O B:GLU95 3.4 13.6 1.0 C12 B:8SB202 3.6 14.4 1.0 HG12 C:VAL99 3.6 26.8 1.0 HG3 B:GLU95 3.6 23.7 1.0 HB B:VAL99 3.7 19.9 1.0 CB B:GLU95 3.7 16.5 1.0 CG2 C:VAL99 3.7 18.6 1.0 HB3 B:ASN98 3.7 17.3 0.6 CA B:GLU95 3.7 13.0 1.0 CB B:ASN98 3.7 14.0 0.4 CB B:ASN98 3.9 14.4 0.6 C16 B:8SB202 3.9 18.0 1.0 C18 B:8SB202 3.9 27.1 1.0 H B:VAL99 3.9 15.4 1.0 HD21 B:ASN98 4.0 33.6 0.4 H13 B:8SB202 4.0 20.3 1.0 C B:GLU95 4.0 12.1 1.0 CG B:GLU95 4.0 19.7 1.0 HB2 B:ASN98 4.0 16.8 0.4 HD22 B:ASN98 4.0 28.7 0.6 HG2 B:GLU95 4.1 23.7 1.0 CG B:ASN98 4.3 20.1 0.4 N B:VAL99 4.3 12.8 1.0 ND2 B:ASN98 4.3 28.0 0.4 O5 B:8SB202 4.3 15.5 1.0 HG23 C:VAL99 4.3 22.3 1.0 C17 B:8SB202 4.4 24.7 1.0 CG1 C:VAL99 4.5 22.3 1.0 CB B:VAL99 4.6 16.6 1.0 C11 B:8SB202 4.6 13.5 1.0 HB2 B:GLU95 4.6 19.8 1.0 N4 B:8SB202 4.6 15.3 1.0 HA B:VAL99 4.7 17.1 1.0 ND2 B:ASN98 4.7 23.9 0.6 C B:ASN98 4.7 13.6 0.6 C B:ASN98 4.8 13.2 0.4 CB C:VAL99 4.8 15.9 1.0 H16 B:8SB202 4.8 21.6 1.0 H18 B:8SB202 4.8 32.5 1.0 CA B:VAL99 4.8 14.2 1.0 CA B:ASN98 4.8 12.1 0.4 C32 B:8SB202 4.8 18.1 1.0 CA B:ASN98 4.9 12.4 0.6 HD22 B:ASN98 4.9 33.6 0.4 H B:ASN98 4.9 14.3 0.6 H B:ASN98 4.9 14.3 0.4 CG B:ASN98 4.9 19.5 0.6 O4 B:8SB202 4.9 14.5 1.0

Chlorine binding site 4 out of 6 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[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]-[Prom-1]-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl201 b:18.6 occ:1.00 CL C:8SE201 0.0 18.6 1.0 C15 C:8SE201 1.7 16.3 1.0 H13 C:8SE201 2.7 21.4 1.0 C19 C:8SE201 2.7 16.6 1.0 C14 C:8SE201 2.7 15.7 1.0 H12 C:8SE201 2.7 21.8 1.0 H19 C:8SE201 2.8 19.9 1.0 HG3 C:GLN79 2.9 17.3 1.0 HG3 C:ARG81 3.0 27.6 1.0 C13 C:8SE201 3.0 17.9 1.0 H30 C:8SE201 3.3 23.7 1.0 HG13 C:VAL86 3.3 15.4 1.0 H36 C:8SE201 3.4 23.7 1.0 C12 C:8SE201 3.4 18.1 1.0 HA C:TRP80 3.6 13.6 1.0 HG11 C:VAL86 3.6 15.4 1.0 HG2 C:ARG81 3.6 27.6 1.0 C30 C:8SE201 3.6 19.8 1.0 CG C:ARG81 3.7 23.0 1.0 CG C:GLN79 3.7 14.4 1.0 CD C:GLN79 3.8 15.9 1.0 CG1 C:VAL86 3.9 12.8 1.0 OE1 C:GLN79 3.9 16.4 1.0 HB3 C:ASN71 4.0 16.2 1.0 C18 C:8SE201 4.0 14.7 1.0 C16 C:8SE201 4.0 19.0 1.0 HB2 C:GLN79 4.0 13.7 1.0 H2A C:8SE201 4.1 21.4 1.0 O5 C:8SE201 4.1 22.1 1.0 CA C:TRP80 4.2 11.4 1.0 C C:TRP80 4.2 12.3 1.0 HG23 C:VAL86 4.2 17.5 1.0 HD3 C:ARG81 4.2 23.8 1.0 HB2 C:ASN71 4.2 16.2 1.0 N C:TRP80 4.2 10.6 1.0 NE2 C:GLN79 4.3 13.9 1.0 N C:ARG81 4.3 15.3 1.0 H C:ARG81 4.3 18.3 1.0 N5 C:8SE201 4.3 19.3 1.0 C11 C:8SE201 4.4 16.2 1.0 HG12 C:VAL86 4.4 15.4 1.0 C C:GLN79 4.4 11.3 1.0 CB C:GLN79 4.4 11.4 1.0 N4 C:8SE201 4.4 24.7 1.0 HH11 C:ARG81 4.4 23.1 1.0 HG2 C:GLN79 4.5 17.3 1.0 HE22 C:GLN79 4.5 16.7 1.0 C17 C:8SE201 4.5 16.1 1.0 CD C:ARG81 4.5 19.9 1.0 O C:GLN79 4.5 12.0 1.0 CB C:ASN71 4.5 13.5 1.0 H C:TRP80 4.5 12.8 1.0 HE21 C:GLN79 4.6 16.7 1.0 O C:TRP80 4.6 11.8 1.0 C32 C:8SE201 4.7 22.8 1.0 HA C:ARG81 4.8 17.9 1.0 H18 C:8SE201 4.8 17.6 1.0 NH1 C:ARG81 4.8 19.2 1.0 H16 C:8SE201 4.8 22.8 1.0 CB C:ARG81 4.9 15.0 1.0 CA C:ARG81 4.9 14.9 1.0

Chlorine binding site 5 out of 6 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl201 b:22.6 occ:1.00 CL D:8SE201 0.0 22.6 1.0 C15 D:8SE201 1.7 15.2 1.0 H13 D:8SE201 2.6 22.6 1.0 C19 D:8SE201 2.7 17.8 1.0 C14 D:8SE201 2.7 19.3 1.0 HG3 D:ARG81 2.8 26.3 1.0 H19 D:8SE201 2.8 21.4 1.0 HG3 D:GLN79 2.9 17.8 1.0 H12 D:8SE201 3.0 22.3 1.0 C13 D:8SE201 3.0 18.8 1.0 HG13 D:VAL86 3.1 25.2 1.0 H36 D:8SE201 3.4 30.1 1.0 HG2 D:ARG81 3.4 26.3 1.0 H30 D:8SE201 3.5 30.1 1.0 HA D:TRP80 3.5 15.9 1.0 HG11 D:VAL86 3.5 25.2 1.0 CG D:ARG81 3.5 21.9 1.0 C12 D:8SE201 3.5 18.6 1.0 CG D:GLN79 3.7 14.8 1.0 CG1 D:VAL86 3.8 21.0 1.0 CD D:GLN79 3.8 16.1 1.0 HB2 D:GLN79 3.9 16.0 1.0 C30 D:8SE201 3.9 25.1 1.0 HD3 D:ARG81 3.9 34.8 1.0 OE1 D:GLN79 4.0 19.1 1.0 C16 D:8SE201 4.0 18.2 1.0 C18 D:8SE201 4.0 16.4 1.0 H2A D:8SE201 4.0 22.6 1.0 HB3 D:ASN71 4.0 17.1 1.0 C D:TRP80 4.0 15.6 1.0 CA D:TRP80 4.0 13.3 1.0 N D:TRP80 4.1 13.2 1.0 HG12 D:VAL86 4.2 25.2 1.0 N D:ARG81 4.3 14.8 1.0 CD D:ARG81 4.3 29.0 1.0 NE2 D:GLN79 4.3 16.7 1.0 C D:GLN79 4.3 12.8 1.0 CB D:GLN79 4.3 13.3 1.0 HB2 D:ASN71 4.3 17.1 1.0 H D:TRP80 4.4 15.8 1.0 O D:TRP80 4.4 15.1 1.0 O5 D:8SE201 4.4 32.2 1.0 H D:ARG81 4.4 17.8 1.0 HG2 D:GLN79 4.5 17.8 1.0 O D:GLN79 4.5 12.7 1.0 HE21 D:GLN79 4.5 20.0 1.0 C17 D:8SE201 4.5 16.2 1.0 HG22 D:VAL86 4.5 26.3 1.0 N5 D:8SE201 4.5 17.9 1.0 C11 D:8SE201 4.5 18.8 1.0 HH11 D:ARG81 4.6 26.6 1.0 CB D:ASN71 4.6 14.2 1.0 N4 D:8SE201 4.6 23.3 1.0 HE22 D:GLN79 4.7 20.0 1.0 CB D:ARG81 4.8 17.8 1.0 HG21 D:VAL86 4.8 26.3 1.0 H18 D:8SE201 4.8 19.6 1.0 H16 D:8SE201 4.8 21.9 1.0 NE D:ARG81 4.9 29.6 1.0 C32 D:8SE201 4.9 30.2 1.0 CA D:ARG81 4.9 15.4 1.0 HA D:ARG81 4.9 18.4 1.0 NH1 D:ARG81 5.0 22.2 1.0 CG2 D:VAL86 5.0 21.9 1.0 CA D:GLN79 5.0 11.6 1.0

Chlorine binding site 6 out of 6 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:16.2 occ:1.00 H D:LYS94 2.3 15.7 1.0 H C:LYS94 2.4 15.4 1.0 HG3 D:LYS94 2.9 17.8 1.0 HG3 C:LYS94 3.0 16.9 1.0 O C:HOH304 3.0 22.4 1.0 HA C:SER93 3.1 15.2 1.0 HA D:SER93 3.1 16.0 1.0 N D:LYS94 3.2 13.1 1.0 N C:LYS94 3.3 12.8 1.0 HB2 D:SER93 3.3 17.1 1.0 HB2 D:LYS94 3.3 18.0 1.0 HB2 C:SER93 3.3 15.8 1.0 HB2 C:LYS94 3.4 17.7 1.0 OE1 D:GLU95 3.5 17.4 0.6 CG D:LYS94 3.7 14.9 1.0 CG C:LYS94 3.7 14.1 1.0 CA D:SER93 3.8 13.4 1.0 CA C:SER93 3.8 12.7 1.0 CB D:LYS94 3.8 15.0 1.0 HD2 D:LYS94 3.8 21.1 1.0 HD2 C:LYS94 3.8 19.0 1.0 CB C:LYS94 3.9 14.8 1.0 CB D:SER93 4.0 14.3 1.0 CB C:SER93 4.0 13.2 1.0 C D:SER93 4.0 12.3 1.0 C C:SER93 4.1 12.4 1.0 CA D:LYS94 4.1 12.6 1.0 CA C:LYS94 4.2 13.1 1.0 CD D:LYS94 4.2 17.6 1.0 O D:HOH309 4.3 22.3 1.0 CD C:LYS94 4.3 15.9 1.0 H D:GLU95 4.3 16.1 0.6 HE3 D:LYS94 4.3 21.5 1.0 H C:GLU95 4.3 18.4 1.0 HE3 C:LYS94 4.3 20.8 1.0 H D:GLU95 4.3 16.8 0.4 HB3 C:SER93 4.4 15.8 1.0 HB3 D:SER93 4.4 17.1 1.0 HG2 D:LYS94 4.4 17.8 1.0 O D:HOH333 4.4 22.0 1.0 HG2 C:LYS94 4.5 16.9 1.0 CD D:GLU95 4.6 25.5 0.6 HA D:LYS94 4.7 15.1 1.0 HB3 D:LYS94 4.7 18.0 1.0 HB3 C:LYS94 4.8 17.7 1.0 CE D:LYS94 4.8 17.9 1.0 O C:GLY92 4.8 13.6 1.0 HA C:LYS94 4.8 15.7 1.0 CE C:LYS94 4.9 17.3 1.0 HG21 D:THR76 4.9 17.3 1.0 HG23 C:THR76 4.9 15.9 1.0 O D:GLY92 5.0 15.6 1.0 N D:GLU95 5.0 13.4 0.6 N D:GLU95 5.0 14.0 0.4 N C:GLU95 5.0 15.4 1.0

M.Barone, Y.Roske. Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-1]-[Prom-1]-Oh To Be Published.