Chlorine in PDB 7aki: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-1]-NH2

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-1]-NH2, PDB code: 7aki 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)	44.53 / 1.36
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	34.700, 60.690, 89.060, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.6

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-1]-NH2 (pdb code 7aki). 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]-[Prom-2]-[Prom-1]-NH2, PDB code: 7aki:
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]-[Prom-2]-[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]-[Prom-2]-[Prom-1]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:27.9 occ:1.00 CL1 A:RJQ202 0.0 27.9 1.0 CD1 A:RJQ202 1.7 27.2 1.0 CE1 A:RJQ202 2.6 24.9 1.0 CG A:RJQ202 2.7 25.3 1.0 HB2 A:RJQ202 2.7 36.3 1.0 HE1 A:RJQ202 2.8 30.0 1.0 HG13 A:VAL86 2.9 29.8 1.0 HG3 A:GLN79 3.0 28.7 1.0 HG3 A:ARG81 3.1 48.2 1.0 HA A:RJQ202 3.1 36.2 1.0 CB A:RJQ202 3.1 30.2 1.0 HAQ A:RJQ202 3.1 43.2 1.0 HG2 A:ARG81 3.1 48.2 1.0 HG11 A:VAL86 3.3 29.8 1.0 HA A:TRP80 3.4 22.9 1.0 CG A:ARG81 3.5 40.1 1.0 CG1 A:VAL86 3.6 24.8 1.0 HB2 A:GLN79 3.6 28.6 1.0 CA A:RJQ202 3.6 30.1 1.0 CG A:GLN79 3.7 23.8 1.0 C A:TRP80 3.9 21.9 1.0 CA A:TRP80 3.9 19.0 1.0 CZ A:RJQ202 3.9 23.6 1.0 CD2 A:RJQ202 3.9 29.9 1.0 N A:TRP80 4.0 21.2 1.0 CD A:GLN79 4.0 29.9 1.0 OAL A:RJQ202 4.0 30.4 1.0 O A:TRP80 4.0 22.0 1.0 HG12 A:VAL86 4.1 29.8 1.0 OE1 A:GLN79 4.1 33.2 1.0 HB1 A:RJQ202 4.1 36.3 1.0 HD3 A:ARG81 4.1 56.0 1.0 CB A:GLN79 4.1 23.8 1.0 CAQ A:RJQ202 4.2 35.9 1.0 H A:TRP80 4.2 25.5 1.0 C A:GLN79 4.2 21.8 1.0 N A:ARG81 4.3 26.0 1.0 HG22 A:VAL86 4.3 30.1 1.0 HH21 A:ARG81 4.4 36.3 1.0 CE2 A:RJQ202 4.4 26.3 1.0 CD A:ARG81 4.4 46.6 1.0 HZN A:RJQ202 4.5 43.2 1.0 N A:RJQ202 4.5 28.6 1.0 HG2 A:GLN79 4.5 28.7 1.0 H A:ARG81 4.5 31.3 1.0 O A:GLN79 4.6 21.6 1.0 HB3 A:ASN71 4.6 29.2 1.0 CAK A:RJQ202 4.6 34.2 1.0 NE2 A:GLN79 4.6 30.8 1.0 CB A:ARG81 4.7 37.6 1.0 HG21 A:VAL86 4.7 30.1 1.0 C A:RJQ202 4.7 38.3 1.0 CB A:VAL86 4.8 23.6 1.0 HA A:ARG81 4.8 33.3 1.0 HZ A:RJQ202 4.8 28.4 1.0 CG2 A:VAL86 4.8 25.1 1.0 HD2 A:RJQ202 4.8 36.0 1.0 NAP A:RJQ202 4.8 37.1 1.0 CA A:GLN79 4.8 19.9 1.0 CA A:ARG81 4.9 27.7 1.0 HE21 A:GLN79 4.9 37.0 1.0 NH2 A:ARG81 4.9 30.2 1.0 HB3 A:GLN79 4.9 28.6 1.0 HB2 A:ASN71 5.0 29.2 1.0

Chlorine binding site 2 out of 3 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[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]-[Prom-2]-[Prom-1]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:48.6 occ:0.75 CL1 A:RJQ203 0.0 48.6 0.8 HD2 A:RJQ203 1.0 90.9 0.2 CD1 A:RJQ203 1.8 74.6 0.8 CD2 A:RJQ203 2.0 75.7 0.2 HE2 A:RJQ203 2.7 95.0 0.2 CE2 A:RJQ203 2.7 79.1 0.2 CE1 A:RJQ203 2.7 77.0 0.8 HB1 A:RJQ203 2.8 94.7 0.8 CG A:RJQ203 2.8 79.6 0.8 O A:HOH322 2.8 33.5 1.0 HE1 A:RJQ203 2.9 92.4 0.8 H A:SER5 3.0 26.9 1.0 HE1 A:TYR38 3.0 27.0 1.0 HA A:RJQ203 3.0 96.8 0.8 HAY A:RJQ203 3.1 93.5 0.2 CG A:RJQ203 3.1 79.1 0.2 HB1 A:RJQ203 3.1 96.4 0.2 HZQ A:RJQ203 3.1 91.7 0.8 CB A:RJQ203 3.1 78.9 0.8 HA A:RJQ203 3.1 96.6 0.2 HZQ A:RJQ203 3.2 93.3 0.2 HA A:GLN4 3.3 30.4 1.0 CB A:RJQ203 3.5 80.3 0.2 CAY A:RJQ203 3.5 77.9 0.2 CA A:RJQ203 3.6 80.6 0.8 OAL A:RJQ203 3.6 77.0 0.8 N A:SER5 3.7 22.7 1.0 HAY A:RJQ203 3.7 91.8 0.8 OAL A:RJQ203 3.8 82.8 0.2 HB2 A:SER5 3.8 27.1 1.0 CA A:RJQ203 3.8 80.5 0.2 HAX A:RJQ203 3.9 92.7 0.2 CE1 A:TYR38 3.9 22.4 1.0 CAY A:RJQ203 3.9 76.5 0.8 CAX A:RJQ203 3.9 77.2 0.2 CBA A:RJQ203 4.0 77.7 0.2 O A:GLU3 4.0 31.7 1.0 CZ A:RJQ203 4.0 79.8 0.8 CZ A:RJQ203 4.1 80.5 0.2 CBA A:RJQ203 4.1 76.4 0.8 CD2 A:RJQ203 4.1 79.5 0.8 HB3 A:SER5 4.1 27.1 1.0 HD1 A:TYR38 4.2 33.6 1.0 CA A:GLN4 4.2 25.6 1.0 HB2 A:RJQ203 4.2 94.7 0.8 CAK A:RJQ203 4.2 84.8 0.8 HBA A:RJQ203 4.2 93.3 0.2 CAZ A:RJQ203 4.2 77.7 0.2 CAX A:RJQ203 4.3 76.4 0.8 N A:RJQ203 4.3 84.5 0.8 CB A:SER5 4.3 22.6 1.0 HH A:TYR38 4.3 39.7 1.0 CD1 A:RJQ203 4.3 79.6 0.2 HAX A:RJQ203 4.4 91.7 0.8 C A:GLN4 4.4 29.0 1.0 HBA A:RJQ203 4.4 91.7 0.8 CAZ A:RJQ203 4.5 78.2 0.8 CAK A:RJQ203 4.5 85.0 0.2 CD1 A:TYR38 4.5 27.9 1.0 OE1 A:GLN4 4.5 28.6 1.0 HB2 A:RJQ203 4.5 96.4 0.2 N A:RJQ203 4.6 84.7 0.2 CE2 A:RJQ203 4.6 81.5 0.8 CA A:SER5 4.7 21.2 1.0 NAW A:RJQ203 4.7 75.1 0.2 CE1 A:RJQ203 4.7 81.5 0.2 NAW A:RJQ203 4.7 75.8 0.8 O A:HOH362 4.8 53.5 1.0 HZ A:RJQ203 4.8 96.7 0.2 HBC A:RJQ203 4.8 90.3 0.8 CD A:GLN4 4.8 27.4 1.0 C A:GLU3 4.8 28.4 1.0 C A:RJQ203 4.8 77.3 0.8 HZ A:RJQ203 4.9 95.9 0.8 HD2 A:RJQ203 4.9 95.5 0.8 N A:GLN4 4.9 27.0 1.0 CAT A:RJQ203 4.9 76.9 0.2 CZ A:TYR38 5.0 24.8 1.0 HBC A:RJQ203 5.0 90.7 0.2 CAU A:RJQ203 5.0 73.6 0.8

Chlorine binding site 3 out of 3 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[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]-[Prom-2]-[Prom-1]-NH2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:69.8 occ:0.25 CL1 A:RJQ203 0.0 69.8 0.2 HD2 A:RJQ203 1.1 95.5 0.8 CD1 A:RJQ203 1.7 79.6 0.2 CD2 A:RJQ203 2.1 79.5 0.8 HB2 A:RJQ203 2.6 96.4 0.2 O A:RJQ203 2.6 74.6 0.8 CE1 A:RJQ203 2.7 81.5 0.2 CG A:RJQ203 2.7 79.1 0.2 HB2 A:RJQ203 2.7 94.7 0.8 HE1 A:RJQ203 2.9 97.9 0.2 CE2 A:RJQ203 3.0 81.5 0.8 C A:RJQ203 3.0 77.3 0.8 O A:RJQ203 3.0 76.2 0.2 HE2 A:RJQ203 3.1 97.8 0.8 CG A:RJQ203 3.1 79.6 0.8 CB A:RJQ203 3.1 80.3 0.2 HZN A:RJQ203 3.1 92.4 0.8 C A:RJQ203 3.2 78.0 0.2 CB A:RJQ203 3.3 78.9 0.8 HAX A:RJQ203 3.6 92.7 0.2 HZN A:RJQ203 3.6 94.0 0.2 NAP A:RJQ203 3.6 76.6 0.8 NAP A:RJQ203 3.7 77.5 0.2 CA A:RJQ203 3.7 80.5 0.2 CA A:RJQ203 3.8 80.6 0.8 HAX A:RJQ203 3.8 91.7 0.8 CAQ A:RJQ203 3.8 77.0 0.8 CZ A:RJQ203 4.0 80.5 0.2 CD2 A:RJQ203 4.0 75.7 0.2 HB1 A:RJQ203 4.1 96.4 0.2 CAQ A:RJQ203 4.1 78.2 0.2 HZO A:RJQ203 4.2 95.3 0.8 HB1 A:RJQ203 4.3 94.7 0.8 CZ A:RJQ203 4.3 79.8 0.8 HA A:RJQ203 4.3 96.6 0.2 CD1 A:RJQ203 4.4 74.6 0.8 HA A:RJQ203 4.4 96.8 0.8 HAQ A:RJQ203 4.4 94.0 0.2 CAX A:RJQ203 4.5 77.2 0.2 CE2 A:RJQ203 4.5 79.1 0.2 CAR A:RJQ203 4.6 79.4 0.8 CAX A:RJQ203 4.6 76.4 0.8 CAT A:RJQ203 4.7 76.9 0.2 HAQ A:RJQ203 4.7 92.4 0.8 H A:RJQ203 4.7 0.4 0.8 CAT A:RJQ203 4.8 76.1 0.8 N A:RJQ203 4.8 84.5 0.8 H A:RJQ203 4.8 0.7 0.3 N A:RJQ203 4.8 84.7 0.2 HZP A:RJQ203 4.8 93.8 0.2 CE1 A:RJQ203 4.9 77.0 0.8 HZ A:RJQ203 4.9 96.7 0.2 HD2 A:RJQ203 4.9 90.9 0.2

M.Barone, M.Muller, S.Chiha, J.Ren, D.Albat, A.Soicke, S.Dohmen, M.Klein, J.Bruns, M.Van Dinther, R.Opitz, P.Lindemann, M.Beerbaum, K.Motzny, Y.Roske, P.Schmieder, R.Volkmer, M.Nazare, U.Heinemann, H.Oschkinat, P.Ten Dijke, H.G.Schmalz, R.Kuhne. Designed Nanomolar Small-Molecule Inhibitors of Ena/Vasp EVH1 Interaction Impair Invasion and Extravasation of Breast Cancer Cells. Proc.Natl.Acad.Sci.Usa V. 117 29684 2020.
ISSN: ESSN 1091-6490
PubMed: 33184177
DOI: 10.1073/PNAS.2007213117