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Chlorine in PDB 5neg: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet

Protein crystallography data

The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet, PDB code: 5neg 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) 44.36 / 1.29
Space group P 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 34.810, 44.360, 72.470, 90.00, 96.56, 90.00
R / Rfree (%) 15.3 / 19

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet (pdb code 5neg). 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-13]-Oet, PDB code: 5neg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5neg

Go back to Chlorine Binding Sites List in 5neg
Chlorine binding site 1 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet


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-13]-Oet within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:16.6
occ:1.00
CL A:8VK201 0.0 16.6 1.0
C15 A:8VK201 1.7 15.4 1.0
C19 A:8VK201 2.7 14.5 1.0
H13 A:8VK201 2.7 19.8 1.0
C14 A:8VK201 2.7 15.0 1.0
H19 A:8VK201 2.8 17.4 1.0
H12 A:8VK201 2.9 20.7 1.0
HG13 A:VAL86 2.9 17.1 1.0
HG3 A:GLN79 3.0 17.4 1.0
C13 A:8VK201 3.1 16.5 1.0
HG11 A:VAL86 3.3 17.1 1.0
HD3 A:ARG81 3.4 24.8 1.0
C12 A:8VK201 3.5 17.2 1.0
CG1 A:VAL86 3.5 14.2 1.0
HB2 A:GLN79 3.6 15.7 1.0
HB3 A:ARG81 3.6 22.9 1.0
HA A:TRP80 3.6 13.5 1.0
H36 A:8VK201 3.6 23.2 1.0
HE21 A:GLN79 3.7 20.0 1.0
CG A:GLN79 3.7 14.5 1.0
H30 A:8VK201 3.7 23.2 1.0
NE2 A:GLN79 3.8 16.7 1.0
CD A:GLN79 3.9 14.9 1.0
HH11 A:ARG81 3.9 30.7 1.0
HG23 A:VAL86 3.9 17.7 1.0
C18 A:8VK201 4.0 15.8 1.0
C30 A:8VK201 4.0 19.4 1.0
C16 A:8VK201 4.0 16.4 1.0
HG12 A:VAL86 4.0 17.1 1.0
C A:TRP80 4.0 11.6 1.0
CA A:TRP80 4.1 11.2 1.0
N A:TRP80 4.1 10.3 1.0
H2A A:8VK201 4.1 19.8 1.0
O5 A:8VK201 4.1 25.9 1.0
CB A:GLN79 4.2 13.1 1.0
O A:TRP80 4.2 12.3 1.0
HE22 A:GLN79 4.3 20.0 1.0
H A:TRP80 4.3 12.3 1.0
CD A:ARG81 4.3 20.7 1.0
C A:GLN79 4.4 10.9 1.0
CB A:ARG81 4.5 19.1 1.0
C17 A:8VK201 4.5 16.4 1.0
C11 A:8VK201 4.5 18.8 1.0
OE1 A:GLN79 4.5 16.9 1.0
N A:ARG81 4.5 12.7 1.0
HG2 A:GLN79 4.5 17.4 1.0
N4 A:8VK201 4.5 19.0 1.0
HG2 A:ARG81 4.6 20.4 1.0
HB3 A:ASN71 4.6 16.7 1.0
N5 A:8VK201 4.6 17.7 1.0
O A:GLN79 4.6 11.9 1.0
NH1 A:ARG81 4.6 25.6 1.0
CG A:ARG81 4.7 17.0 1.0
CB A:VAL86 4.7 13.0 1.0
C32 A:8VK201 4.7 24.1 1.0
CG2 A:VAL86 4.8 14.7 1.0
HD2 A:ARG81 4.8 24.8 1.0
H18 A:8VK201 4.8 19.0 1.0
H A:ARG81 4.8 15.3 1.0
H16 A:8VK201 4.9 19.6 1.0
HB3 A:GLN79 4.9 15.7 1.0
CA A:GLN79 4.9 10.9 1.0
HB2 A:ASN71 4.9 16.7 1.0

Chlorine binding site 2 out of 2 in 5neg

Go back to Chlorine Binding Sites List in 5neg
Chlorine binding site 2 out of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-13]-Oet


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-13]-Oet within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:21.6
occ:1.00
CL B:8VK201 0.0 21.6 1.0
C15 B:8VK201 1.7 20.3 1.0
H2A B:8VK201 2.6 31.6 1.0
C19 B:8VK201 2.7 18.5 1.0
C14 B:8VK201 2.7 22.1 1.0
HG12 B:VAL86 2.8 19.6 1.0
H19 B:8VK201 2.9 22.2 1.0
H12 B:8VK201 2.9 35.6 1.0
C13 B:8VK201 3.0 26.3 1.0
HG3 B:GLN79 3.0 30.5 1.0
HD3 B:ARG81 3.4 31.2 1.0
HB2 B:GLN79 3.4 25.9 1.0
C12 B:8VK201 3.5 29.7 1.0
HB3 B:ARG81 3.5 28.2 1.0
HG11 B:VAL86 3.5 19.6 1.0
CG1 B:VAL86 3.6 16.3 1.0
HA B:TRP80 3.6 16.6 1.0
HE21 B:GLN79 3.6 33.2 1.0
CG B:GLN79 3.7 25.4 1.0
H30 B:8VK201 3.8 39.9 1.0
NE2 B:GLN79 3.8 27.6 1.0
CD B:GLN79 3.9 29.6 1.0
HG13 B:VAL86 4.0 19.6 1.0
H36 B:8VK201 4.0 39.9 1.0
C B:TRP80 4.0 15.3 1.0
HH21 B:ARG81 4.0 38.4 1.0
C18 B:8VK201 4.0 19.4 1.0
C16 B:8VK201 4.0 21.6 1.0
H13 B:8VK201 4.0 31.6 1.0
N B:TRP80 4.0 13.6 1.0
O B:TRP80 4.1 15.1 1.0
CA B:TRP80 4.1 13.8 1.0
CB B:GLN79 4.1 21.6 1.0
HG23 B:VAL86 4.2 18.8 1.0
H B:TRP80 4.2 16.3 1.0
C30 B:8VK201 4.3 33.2 1.0
CD B:ARG81 4.3 26.0 1.0
HE22 B:GLN79 4.3 33.2 1.0
O5 B:8VK201 4.3 34.9 1.0
C B:GLN79 4.3 15.7 1.0
CB B:ARG81 4.4 23.5 1.0
N B:ARG81 4.5 17.5 1.0
C11 B:8VK201 4.5 33.0 1.0
C17 B:8VK201 4.5 20.2 1.0
N4 B:8VK201 4.6 32.3 1.0
HG2 B:ARG81 4.6 26.4 1.0
HG2 B:GLN79 4.6 30.5 1.0
OE1 B:GLN79 4.6 33.8 1.0
N5 B:8VK201 4.6 32.4 1.0
O B:GLN79 4.7 15.9 1.0
CG B:ARG81 4.7 22.0 1.0
HB3 B:ASN71 4.7 26.0 1.0
HD2 B:ARG81 4.7 31.2 1.0
NH2 B:ARG81 4.7 32.0 1.0
H B:ARG81 4.8 20.9 1.0
HB3 B:GLN79 4.8 25.9 1.0
CB B:VAL86 4.8 15.5 1.0
C32 B:8VK201 4.8 32.8 1.0
CA B:GLN79 4.9 17.2 1.0
H18 B:8VK201 4.9 23.3 1.0
H16 B:8VK201 4.9 25.9 1.0
HB2 B:ASN71 4.9 26.0 1.0
HH2 B:TRP23 4.9 20.0 1.0
CG2 B:VAL86 5.0 15.7 1.0

Reference:

M.Barone, M.Muller, R.Opitz, Y.Roske, A.Soicke, S.Chiha, S.Klein, H.G.Schmalz, R.Kuhne. Ena/Vasp As Possible Antimetastatic Target Addressed By Structure-Optimized Prom Scaffolds To Be Published.
Page generated: Sat Dec 12 12:09:22 2020

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