Chlorine in PDB 6rcj: Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-15]-Ome
Protein crystallography data
The structure of Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-15]-Ome, PDB code: 6rcj
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)
|
42.01 /
1.35
|
|
Space group
|
C 2 2 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
43.995,
141.524,
34.726,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
17.1 /
20.2
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-15]-Ome
(pdb code 6rcj). 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-15]-Ome, PDB code: 6rcj:
Jump to Chlorine binding site number:
1;
2;
Chlorine binding site 1 out
of 2 in 6rcj
Go back to
Chlorine Binding Sites List in 6rcj
Chlorine binding site 1 out
of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-15]-Ome
 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-15]-Ome within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:24.8
occ:0.65
|
CLAA
|
A:K0H201
|
0.0
|
24.8
|
0.7
|
|
CLAA
|
A:K0H201
|
0.0
|
12.1
|
0.3
|
|
CBI
|
A:K0H201
|
1.7
|
15.4
|
0.3
|
|
CBI
|
A:K0H201
|
1.7
|
15.5
|
0.7
|
|
CBV
|
A:K0H201
|
2.6
|
13.2
|
0.7
|
|
CBV
|
A:K0H201
|
2.6
|
15.0
|
0.3
|
|
HBF
|
A:K0H201
|
2.7
|
27.9
|
0.3
|
|
CAP
|
A:K0H201
|
2.7
|
14.4
|
0.7
|
|
CAP
|
A:K0H201
|
2.7
|
15.9
|
0.3
|
|
HBF
|
A:K0H201
|
2.7
|
23.0
|
0.7
|
|
HBV
|
A:K0H201
|
2.8
|
15.8
|
0.7
|
|
HAU
|
A:K0H201
|
2.8
|
21.9
|
0.3
|
|
HBV
|
A:K0H201
|
2.8
|
18.0
|
0.3
|
|
HAU
|
A:K0H201
|
2.8
|
20.1
|
0.7
|
|
HG3
|
A:GLN79
|
2.9
|
29.2
|
1.0
|
|
HG12
|
A:VAL86
|
2.9
|
24.2
|
1.0
|
|
HG3
|
A:ARG81
|
3.0
|
37.0
|
0.4
|
|
CAT
|
A:K0H201
|
3.0
|
18.3
|
0.3
|
|
CAT
|
A:K0H201
|
3.1
|
16.8
|
0.7
|
|
HG2
|
A:ARG81
|
3.1
|
36.5
|
0.6
|
|
HG3
|
A:ARG81
|
3.2
|
36.5
|
0.6
|
|
HB2
|
A:GLN79
|
3.3
|
21.2
|
1.0
|
|
CBF
|
A:K0H201
|
3.3
|
23.3
|
0.3
|
|
CBF
|
A:K0H201
|
3.4
|
19.1
|
0.7
|
|
HG2
|
A:ARG81
|
3.5
|
37.0
|
0.4
|
|
HE21
|
A:GLN79
|
3.5
|
72.2
|
1.0
|
|
CG
|
A:ARG81
|
3.6
|
30.4
|
0.6
|
|
HBR
|
A:K0H201
|
3.6
|
22.1
|
0.7
|
|
HA
|
A:TRP80
|
3.6
|
14.8
|
1.0
|
|
CG
|
A:ARG81
|
3.6
|
30.8
|
0.4
|
|
CG
|
A:GLN79
|
3.6
|
24.3
|
1.0
|
|
HG11
|
A:VAL86
|
3.7
|
24.2
|
1.0
|
|
CG1
|
A:VAL86
|
3.7
|
20.1
|
1.0
|
|
HBR
|
A:K0H201
|
3.7
|
23.5
|
0.3
|
|
NE2
|
A:GLN79
|
3.8
|
60.2
|
1.0
|
|
HD3
|
A:ARG81
|
3.9
|
41.7
|
0.4
|
|
CD
|
A:GLN79
|
3.9
|
41.9
|
1.0
|
|
HD3
|
A:ARG81
|
3.9
|
43.8
|
0.6
|
|
OAH
|
A:K0H201
|
3.9
|
57.6
|
0.3
|
|
CB
|
A:GLN79
|
3.9
|
17.7
|
1.0
|
|
CBS
|
A:K0H201
|
3.9
|
19.8
|
0.7
|
|
HG3
|
A:K0H201
|
3.9
|
23.5
|
0.3
|
|
CBS
|
A:K0H201
|
3.9
|
18.9
|
0.3
|
|
CBD
|
A:K0H201
|
4.0
|
17.9
|
0.3
|
|
CBD
|
A:K0H201
|
4.0
|
17.7
|
0.7
|
|
N
|
A:TRP80
|
4.0
|
11.8
|
1.0
|
|
HG13
|
A:VAL86
|
4.0
|
24.2
|
1.0
|
|
C
|
A:TRP80
|
4.0
|
14.5
|
1.0
|
|
HG3
|
A:K0H201
|
4.0
|
22.1
|
0.7
|
|
CA
|
A:TRP80
|
4.1
|
12.3
|
1.0
|
|
HAT
|
A:K0H201
|
4.1
|
21.9
|
0.3
|
|
HAT
|
A:K0H201
|
4.1
|
20.1
|
0.7
|
|
H
|
A:TRP80
|
4.1
|
14.2
|
1.0
|
|
HH21
|
A:ARG81
|
4.2
|
26.2
|
0.4
|
|
OAH
|
A:K0H201
|
4.2
|
54.7
|
0.7
|
|
O
|
A:TRP80
|
4.2
|
14.7
|
1.0
|
|
HH21
|
A:ARG81
|
4.2
|
29.3
|
0.6
|
|
CBR
|
A:K0H201
|
4.2
|
18.4
|
0.7
|
|
CBR
|
A:K0H201
|
4.2
|
19.6
|
0.3
|
|
CD
|
A:ARG81
|
4.3
|
36.5
|
0.6
|
|
C
|
A:GLN79
|
4.3
|
13.0
|
1.0
|
|
NAK
|
A:K0H201
|
4.3
|
39.4
|
0.3
|
|
HE22
|
A:GLN79
|
4.3
|
72.2
|
1.0
|
|
CD
|
A:ARG81
|
4.3
|
34.7
|
0.4
|
|
NAK
|
A:K0H201
|
4.4
|
34.5
|
0.7
|
|
CBL
|
A:K0H201
|
4.4
|
17.0
|
0.7
|
|
CBL
|
A:K0H201
|
4.5
|
18.2
|
0.3
|
|
N
|
A:ARG81
|
4.5
|
18.4
|
0.6
|
|
HG2
|
A:GLN79
|
4.5
|
29.2
|
1.0
|
|
CAR
|
A:K0H201
|
4.5
|
20.3
|
0.3
|
|
HB3
|
A:ASN71
|
4.5
|
17.1
|
1.0
|
|
CAV
|
A:K0H201
|
4.5
|
51.5
|
0.3
|
|
CAR
|
A:K0H201
|
4.5
|
17.7
|
0.7
|
|
N
|
A:ARG81
|
4.5
|
18.9
|
0.4
|
|
HG23
|
A:VAL86
|
4.6
|
22.7
|
1.0
|
|
O
|
A:GLN79
|
4.6
|
13.0
|
1.0
|
|
NH2
|
A:ARG81
|
4.6
|
24.4
|
0.6
|
|
HB3
|
A:GLN79
|
4.7
|
21.2
|
1.0
|
|
OE1
|
A:GLN79
|
4.7
|
31.5
|
1.0
|
|
CAV
|
A:K0H201
|
4.7
|
52.0
|
0.7
|
|
NAM
|
A:K0H201
|
4.7
|
17.4
|
0.3
|
|
NAM
|
A:K0H201
|
4.7
|
15.3
|
0.7
|
|
H
|
A:ARG81
|
4.7
|
22.1
|
0.6
|
|
NH2
|
A:ARG81
|
4.7
|
21.8
|
0.4
|
|
HB2
|
A:ASN71
|
4.8
|
17.1
|
1.0
|
|
CA
|
A:GLN79
|
4.8
|
14.3
|
1.0
|
|
H
|
A:ARG81
|
4.8
|
22.7
|
0.4
|
|
HBS
|
A:K0H201
|
4.8
|
23.7
|
0.7
|
|
HBS
|
A:K0H201
|
4.8
|
22.7
|
0.3
|
|
HG21
|
A:VAL86
|
4.8
|
22.7
|
1.0
|
|
CB
|
A:ARG81
|
4.8
|
26.5
|
0.6
|
|
NE
|
A:ARG81
|
4.8
|
28.4
|
0.6
|
|
HBE
|
A:K0H201
|
4.8
|
21.5
|
0.3
|
|
HBE
|
A:K0H201
|
4.8
|
21.2
|
0.7
|
|
CB
|
A:ARG81
|
4.9
|
25.9
|
0.4
|
|
CB
|
A:VAL86
|
4.9
|
14.5
|
1.0
|
|
CZ
|
A:ARG81
|
4.9
|
20.5
|
0.6
|
|
CG2
|
A:VAL86
|
5.0
|
18.9
|
1.0
|
|
HH2
|
A:TRP23
|
5.0
|
20.0
|
1.0
|
|
Chlorine binding site 2 out
of 2 in 6rcj
Go back to
Chlorine Binding Sites List in 6rcj
Chlorine binding site 2 out
of 2 in the Enah EVH1 in Complex with Ac-[2-Cl-F]-[Prom-2]-[Prom-15]-Ome
 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-15]-Ome within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:12.1
occ:0.35
|
CLAA
|
A:K0H201
|
0.0
|
12.1
|
0.3
|
|
CLAA
|
A:K0H201
|
0.0
|
24.8
|
0.7
|
|
CBI
|
A:K0H201
|
1.7
|
15.4
|
0.3
|
|
CBI
|
A:K0H201
|
1.8
|
15.5
|
0.7
|
|
CBV
|
A:K0H201
|
2.6
|
13.2
|
0.7
|
|
CBV
|
A:K0H201
|
2.6
|
15.0
|
0.3
|
|
HBF
|
A:K0H201
|
2.7
|
27.9
|
0.3
|
|
CAP
|
A:K0H201
|
2.7
|
14.4
|
0.7
|
|
CAP
|
A:K0H201
|
2.7
|
15.9
|
0.3
|
|
HBF
|
A:K0H201
|
2.7
|
23.0
|
0.7
|
|
HBV
|
A:K0H201
|
2.8
|
15.8
|
0.7
|
|
HBV
|
A:K0H201
|
2.8
|
18.0
|
0.3
|
|
HAU
|
A:K0H201
|
2.8
|
21.9
|
0.3
|
|
HAU
|
A:K0H201
|
2.8
|
20.1
|
0.7
|
|
HG12
|
A:VAL86
|
2.9
|
24.2
|
1.0
|
|
HG3
|
A:ARG81
|
2.9
|
37.0
|
0.4
|
|
HG3
|
A:GLN79
|
2.9
|
29.2
|
1.0
|
|
HG2
|
A:ARG81
|
3.0
|
36.5
|
0.6
|
|
CAT
|
A:K0H201
|
3.1
|
18.3
|
0.3
|
|
CAT
|
A:K0H201
|
3.1
|
16.8
|
0.7
|
|
HG3
|
A:ARG81
|
3.2
|
36.5
|
0.6
|
|
HB2
|
A:GLN79
|
3.3
|
21.2
|
1.0
|
|
CBF
|
A:K0H201
|
3.4
|
23.3
|
0.3
|
|
CBF
|
A:K0H201
|
3.4
|
19.1
|
0.7
|
|
HG2
|
A:ARG81
|
3.4
|
37.0
|
0.4
|
|
CG
|
A:ARG81
|
3.5
|
30.4
|
0.6
|
|
HE21
|
A:GLN79
|
3.6
|
72.2
|
1.0
|
|
HBR
|
A:K0H201
|
3.6
|
22.1
|
0.7
|
|
HA
|
A:TRP80
|
3.6
|
14.8
|
1.0
|
|
CG
|
A:ARG81
|
3.6
|
30.8
|
0.4
|
|
HG11
|
A:VAL86
|
3.6
|
24.2
|
1.0
|
|
CG1
|
A:VAL86
|
3.7
|
20.1
|
1.0
|
|
CG
|
A:GLN79
|
3.7
|
24.3
|
1.0
|
|
HBR
|
A:K0H201
|
3.7
|
23.5
|
0.3
|
|
NE2
|
A:GLN79
|
3.8
|
60.2
|
1.0
|
|
HD3
|
A:ARG81
|
3.8
|
41.7
|
0.4
|
|
HD3
|
A:ARG81
|
3.9
|
43.8
|
0.6
|
|
OAH
|
A:K0H201
|
3.9
|
57.6
|
0.3
|
|
HG3
|
A:K0H201
|
3.9
|
23.5
|
0.3
|
|
CBS
|
A:K0H201
|
3.9
|
19.8
|
0.7
|
|
CD
|
A:GLN79
|
3.9
|
41.9
|
1.0
|
|
CBS
|
A:K0H201
|
3.9
|
18.9
|
0.3
|
|
CB
|
A:GLN79
|
4.0
|
17.7
|
1.0
|
|
CBD
|
A:K0H201
|
4.0
|
17.9
|
0.3
|
|
CBD
|
A:K0H201
|
4.0
|
17.7
|
0.7
|
|
HG13
|
A:VAL86
|
4.0
|
24.2
|
1.0
|
|
N
|
A:TRP80
|
4.0
|
11.8
|
1.0
|
|
C
|
A:TRP80
|
4.0
|
14.5
|
1.0
|
|
HG3
|
A:K0H201
|
4.0
|
22.1
|
0.7
|
|
CA
|
A:TRP80
|
4.1
|
12.3
|
1.0
|
|
HAT
|
A:K0H201
|
4.1
|
21.9
|
0.3
|
|
HAT
|
A:K0H201
|
4.1
|
20.1
|
0.7
|
|
H
|
A:TRP80
|
4.1
|
14.2
|
1.0
|
|
HH21
|
A:ARG81
|
4.2
|
26.2
|
0.4
|
|
OAH
|
A:K0H201
|
4.2
|
54.7
|
0.7
|
|
O
|
A:TRP80
|
4.2
|
14.7
|
1.0
|
|
HH21
|
A:ARG81
|
4.2
|
29.3
|
0.6
|
|
CD
|
A:ARG81
|
4.2
|
36.5
|
0.6
|
|
CBR
|
A:K0H201
|
4.2
|
18.4
|
0.7
|
|
CBR
|
A:K0H201
|
4.2
|
19.6
|
0.3
|
|
CD
|
A:ARG81
|
4.3
|
34.7
|
0.4
|
|
C
|
A:GLN79
|
4.3
|
13.0
|
1.0
|
|
NAK
|
A:K0H201
|
4.3
|
39.4
|
0.3
|
|
HE22
|
A:GLN79
|
4.3
|
72.2
|
1.0
|
|
NAK
|
A:K0H201
|
4.4
|
34.5
|
0.7
|
|
N
|
A:ARG81
|
4.4
|
18.4
|
0.6
|
|
CBL
|
A:K0H201
|
4.5
|
17.0
|
0.7
|
|
CBL
|
A:K0H201
|
4.5
|
18.2
|
0.3
|
|
CAV
|
A:K0H201
|
4.5
|
51.5
|
0.3
|
|
CAR
|
A:K0H201
|
4.5
|
20.3
|
0.3
|
|
N
|
A:ARG81
|
4.5
|
18.9
|
0.4
|
|
CAR
|
A:K0H201
|
4.5
|
17.7
|
0.7
|
|
HB3
|
A:ASN71
|
4.5
|
17.1
|
1.0
|
|
HG2
|
A:GLN79
|
4.5
|
29.2
|
1.0
|
|
HG23
|
A:VAL86
|
4.5
|
22.7
|
1.0
|
|
NH2
|
A:ARG81
|
4.6
|
24.4
|
0.6
|
|
O
|
A:GLN79
|
4.6
|
13.0
|
1.0
|
|
HB3
|
A:GLN79
|
4.7
|
21.2
|
1.0
|
|
CAV
|
A:K0H201
|
4.7
|
52.0
|
0.7
|
|
OE1
|
A:GLN79
|
4.7
|
31.5
|
1.0
|
|
NAM
|
A:K0H201
|
4.7
|
17.4
|
0.3
|
|
NAM
|
A:K0H201
|
4.7
|
15.3
|
0.7
|
|
H
|
A:ARG81
|
4.7
|
22.1
|
0.6
|
|
NH2
|
A:ARG81
|
4.7
|
21.8
|
0.4
|
|
H
|
A:ARG81
|
4.8
|
22.7
|
0.4
|
|
HB2
|
A:ASN71
|
4.8
|
17.1
|
1.0
|
|
HG21
|
A:VAL86
|
4.8
|
22.7
|
1.0
|
|
CB
|
A:ARG81
|
4.8
|
26.5
|
0.6
|
|
HBS
|
A:K0H201
|
4.8
|
23.7
|
0.7
|
|
HBS
|
A:K0H201
|
4.8
|
22.7
|
0.3
|
|
NE
|
A:ARG81
|
4.8
|
28.4
|
0.6
|
|
CA
|
A:GLN79
|
4.8
|
14.3
|
1.0
|
|
CB
|
A:ARG81
|
4.8
|
25.9
|
0.4
|
|
CB
|
A:VAL86
|
4.9
|
14.5
|
1.0
|
|
HBE
|
A:K0H201
|
4.9
|
21.5
|
0.3
|
|
HBE
|
A:K0H201
|
4.9
|
21.2
|
0.7
|
|
CZ
|
A:ARG81
|
4.9
|
20.5
|
0.6
|
|
CG2
|
A:VAL86
|
5.0
|
18.9
|
1.0
|
|
HA
|
A:ARG81
|
5.0
|
20.8
|
0.6
|
|
Reference:
M.Barone,
M.Muller,
R.Opitz,
Y.Roske,
A.Soicke,
S.Chiha,
S.Klein,
H.G.Schmalz,
R.Kuhne.
Structure-Guided Inhibitor Against Ena/Vasp Abrogates Breast Cancer Invasion To Be Published.
Page generated: Mon Jul 29 14:26:28 2024
|
