Zinc in PDB 5acw: Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
Enzymatic activity of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
All present enzymatic activity of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening:
3.5.2.6;
Protein crystallography data
The structure of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening, PDB code: 5acw
was solved by
T.Christopeit,
T.J.O.Carlsen,
R.Helland,
H.K.S.Leiros,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
38.71 /
1.80
|
|
Space group
|
C 1 2 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
101.540,
79.290,
67.920,
90.00,
130.32,
90.00
|
|
R / Rfree (%)
|
14.2 /
19
|
Other elements in 5acw:
The structure of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening also contains other interesting chemical elements:
Zinc Binding Sites:
The binding sites of Zinc atom in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
(pdb code 5acw). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the
Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening, PDB code: 5acw:
Jump to Zinc binding site number:
1;
2;
3;
4;
5;
6;
Zinc binding site 1 out
of 6 in 5acw
Go back to
Zinc Binding Sites List in 5acw
Zinc binding site 1 out
of 6 in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn1001
b:12.5
occ:1.00
|
N02
|
A:RHU1298
|
1.9
|
32.2
|
0.8
|
|
ND1
|
A:HIS118
|
1.9
|
13.0
|
1.0
|
|
NE2
|
A:HIS196
|
2.0
|
12.0
|
1.0
|
|
NE2
|
A:HIS116
|
2.1
|
9.8
|
1.0
|
|
HO
|
A:OH1302
|
2.2
|
14.2
|
0.2
|
|
O
|
A:OH1302
|
2.2
|
14.2
|
0.2
|
|
O
|
A:HOH2001
|
2.6
|
24.0
|
0.2
|
|
N03
|
A:RHU1298
|
2.8
|
37.7
|
0.8
|
|
CE1
|
A:HIS118
|
2.8
|
15.5
|
1.0
|
|
HB2
|
A:HIS118
|
2.9
|
18.1
|
1.0
|
|
C01
|
A:RHU1298
|
2.9
|
26.8
|
0.8
|
|
CE1
|
A:HIS116
|
2.9
|
8.4
|
1.0
|
|
CG
|
A:HIS118
|
2.9
|
13.0
|
1.0
|
|
CD2
|
A:HIS196
|
3.0
|
8.7
|
1.0
|
|
HE1
|
A:HIS118
|
3.0
|
18.6
|
1.0
|
|
CE1
|
A:HIS196
|
3.0
|
16.3
|
1.0
|
|
HE1
|
A:HIS116
|
3.1
|
10.1
|
1.0
|
|
HD2
|
A:HIS196
|
3.1
|
10.4
|
1.0
|
|
CD2
|
A:HIS116
|
3.1
|
11.3
|
1.0
|
|
HE1
|
A:HIS196
|
3.2
|
19.6
|
1.0
|
|
CB
|
A:HIS118
|
3.3
|
15.1
|
1.0
|
|
HD2
|
A:HIS116
|
3.4
|
13.6
|
1.0
|
|
HB3
|
A:HIS118
|
3.6
|
18.1
|
1.0
|
|
S06
|
A:RHU1298
|
3.6
|
26.2
|
0.8
|
|
OD1
|
A:OCS221
|
3.9
|
22.4
|
0.1
|
|
NE2
|
A:HIS118
|
4.0
|
16.8
|
1.0
|
|
C04
|
A:RHU1298
|
4.0
|
30.8
|
0.8
|
|
CD2
|
A:HIS118
|
4.0
|
12.6
|
1.0
|
|
OD1
|
A:ASP120
|
4.1
|
18.7
|
1.0
|
|
HB2
|
A:OCS221
|
4.1
|
23.2
|
1.0
|
|
ND1
|
A:HIS116
|
4.1
|
11.3
|
1.0
|
|
N05
|
A:RHU1298
|
4.1
|
25.7
|
0.8
|
|
ND1
|
A:HIS196
|
4.1
|
9.1
|
1.0
|
|
CG
|
A:HIS196
|
4.1
|
8.4
|
1.0
|
|
CG
|
A:HIS116
|
4.2
|
10.0
|
1.0
|
|
O
|
A:HOH2150
|
4.5
|
39.5
|
0.8
|
|
ZN
|
A:ZN1002
|
4.5
|
27.0
|
0.8
|
|
H
|
A:HIS118
|
4.5
|
16.1
|
1.0
|
|
HB3
|
A:OCS221
|
4.5
|
23.2
|
1.0
|
|
O
|
A:HOH2347
|
4.6
|
35.5
|
0.7
|
|
CB
|
A:OCS221
|
4.6
|
19.4
|
1.0
|
|
HB3
|
A:SER197
|
4.7
|
14.5
|
1.0
|
|
HE2
|
A:HIS118
|
4.7
|
20.2
|
1.0
|
|
CA
|
A:HIS118
|
4.8
|
12.6
|
1.0
|
|
O
|
A:HOH2277
|
4.8
|
57.0
|
1.0
|
|
H061
|
A:RHU1298
|
4.8
|
31.4
|
0.8
|
|
SG
|
A:OCS221
|
4.8
|
17.5
|
1.0
|
|
HD1
|
A:HIS116
|
4.8
|
13.6
|
1.0
|
|
HG2
|
A:ARG121
|
4.9
|
16.2
|
1.0
|
|
HD2
|
A:HIS118
|
4.9
|
15.1
|
1.0
|
|
HD1
|
A:HIS196
|
4.9
|
10.9
|
1.0
|
|
CG
|
A:ASP120
|
5.0
|
20.6
|
1.0
|
|
O
|
A:HOH2251
|
5.0
|
16.6
|
1.0
|
|
Zinc binding site 2 out
of 6 in 5acw
Go back to
Zinc Binding Sites List in 5acw
Zinc binding site 2 out
of 6 in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn1002
b:27.0
occ:0.78
|
OD1
|
A:OCS221
|
1.7
|
22.4
|
0.1
|
|
H061
|
A:RHU1298
|
1.9
|
31.4
|
0.8
|
|
OD3
|
A:OCS221
|
2.0
|
25.1
|
0.2
|
|
S06
|
A:RHU1298
|
2.1
|
26.2
|
0.8
|
|
SG
|
A:OCS221
|
2.2
|
17.5
|
1.0
|
|
NE2
|
A:HIS263
|
2.2
|
28.6
|
1.0
|
|
OD2
|
A:ASP120
|
2.5
|
21.1
|
1.0
|
|
HH21
|
A:ARG121
|
2.5
|
44.5
|
1.0
|
|
O
|
A:OH1302
|
2.8
|
14.2
|
0.2
|
|
C01
|
A:RHU1298
|
2.9
|
26.8
|
0.8
|
|
HO
|
A:OH1302
|
2.9
|
14.2
|
0.2
|
|
HE
|
A:ARG121
|
3.0
|
17.3
|
1.0
|
|
HB3
|
A:OCS221
|
3.0
|
23.2
|
1.0
|
|
CE1
|
A:HIS263
|
3.1
|
26.6
|
1.0
|
|
CD2
|
A:HIS263
|
3.2
|
26.4
|
1.0
|
|
CB
|
A:OCS221
|
3.2
|
19.4
|
1.0
|
|
H07B
|
A:RHU1298
|
3.2
|
26.0
|
0.8
|
|
O
|
A:HOH2002
|
3.3
|
59.7
|
1.0
|
|
HD2
|
A:HIS263
|
3.3
|
31.7
|
1.0
|
|
NH2
|
A:ARG121
|
3.4
|
37.1
|
1.0
|
|
OD2
|
A:OCS221
|
3.4
|
20.9
|
0.1
|
|
HE1
|
A:HIS263
|
3.5
|
31.9
|
1.0
|
|
N05
|
A:RHU1298
|
3.6
|
25.7
|
0.8
|
|
CG
|
A:ASP120
|
3.6
|
20.6
|
1.0
|
|
HE1
|
A:HIS116
|
3.6
|
10.1
|
1.0
|
|
NE
|
A:ARG121
|
3.7
|
14.4
|
1.0
|
|
HB2
|
A:OCS221
|
3.7
|
23.2
|
1.0
|
|
C07
|
A:RHU1298
|
3.8
|
21.6
|
0.8
|
|
N02
|
A:RHU1298
|
3.8
|
32.2
|
0.8
|
|
O
|
A:HOH2347
|
3.9
|
35.5
|
0.7
|
|
OD1
|
A:ASP120
|
4.0
|
18.7
|
1.0
|
|
HH22
|
A:ARG121
|
4.0
|
44.5
|
1.0
|
|
CZ
|
A:ARG121
|
4.0
|
24.3
|
1.0
|
|
H07A
|
A:RHU1298
|
4.1
|
26.0
|
0.8
|
|
ND1
|
A:HIS263
|
4.2
|
22.6
|
1.0
|
|
O
|
A:HOH2262
|
4.3
|
28.9
|
1.0
|
|
CG
|
A:HIS263
|
4.3
|
16.2
|
1.0
|
|
HA
|
A:OCS221
|
4.3
|
15.3
|
1.0
|
|
CA
|
A:OCS221
|
4.4
|
12.8
|
1.0
|
|
HA3
|
A:GLY262
|
4.4
|
14.5
|
1.0
|
|
CE1
|
A:HIS116
|
4.5
|
8.4
|
1.0
|
|
ZN
|
A:ZN1001
|
4.5
|
12.5
|
1.0
|
|
HG2
|
A:ARG121
|
4.6
|
16.2
|
1.0
|
|
C04
|
A:RHU1298
|
4.6
|
30.8
|
0.8
|
|
N03
|
A:RHU1298
|
4.7
|
37.7
|
0.8
|
|
H07
|
A:RHU1298
|
4.8
|
26.0
|
0.8
|
|
HB2
|
A:ASP120
|
4.8
|
23.2
|
1.0
|
|
O
|
A:HOH2001
|
4.8
|
24.0
|
0.2
|
|
CB
|
A:ASP120
|
4.8
|
19.3
|
1.0
|
|
NE2
|
A:HIS196
|
4.8
|
12.0
|
1.0
|
|
N
|
A:OCS221
|
4.9
|
10.2
|
1.0
|
|
O
|
A:HOH2271
|
4.9
|
17.1
|
1.0
|
|
CD
|
A:ARG121
|
5.0
|
16.2
|
1.0
|
|
HD1
|
A:HIS263
|
5.0
|
27.2
|
1.0
|
|
Zinc binding site 3 out
of 6 in 5acw
Go back to
Zinc Binding Sites List in 5acw
Zinc binding site 3 out
of 6 in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn1003
b:15.4
occ:1.00
|
N02
|
A:RHU1299
|
1.9
|
40.6
|
0.7
|
|
NE2
|
A:HIS170
|
2.0
|
14.1
|
1.0
|
|
CL
|
A:CL1300
|
2.3
|
17.2
|
1.0
|
|
CL
|
A:CL1301
|
2.3
|
11.9
|
0.3
|
|
N03
|
A:RHU1299
|
2.8
|
37.0
|
0.7
|
|
CE1
|
A:HIS170
|
2.9
|
17.3
|
1.0
|
|
C01
|
A:RHU1299
|
2.9
|
33.0
|
0.7
|
|
HE1
|
A:HIS170
|
3.0
|
20.8
|
1.0
|
|
CD2
|
A:HIS170
|
3.1
|
11.7
|
1.0
|
|
HD2
|
A:HIS170
|
3.4
|
14.0
|
1.0
|
|
HB2
|
A:ALA135
|
3.6
|
17.4
|
1.0
|
|
S06
|
A:RHU1299
|
3.6
|
27.8
|
0.7
|
|
H061
|
A:RHU1299
|
3.8
|
33.4
|
0.7
|
|
HB3
|
A:ALA135
|
3.8
|
17.4
|
1.0
|
|
C04
|
A:RHU1299
|
4.0
|
36.6
|
0.7
|
|
ND1
|
A:HIS170
|
4.0
|
23.0
|
1.0
|
|
N05
|
A:RHU1299
|
4.1
|
33.8
|
0.7
|
|
CB
|
A:ALA135
|
4.2
|
14.5
|
1.0
|
|
CG
|
A:HIS170
|
4.2
|
14.6
|
1.0
|
|
HG22
|
A:THR169
|
4.4
|
17.5
|
1.0
|
|
HG23
|
A:THR169
|
4.5
|
17.5
|
1.0
|
|
HA
|
A:ALA135
|
4.5
|
15.3
|
1.0
|
|
HD1
|
A:HIS170
|
4.8
|
27.6
|
1.0
|
|
CG2
|
A:THR169
|
4.9
|
14.6
|
1.0
|
|
HB1
|
A:ALA135
|
4.9
|
17.4
|
1.0
|
|
CA
|
A:ALA135
|
5.0
|
12.8
|
1.0
|
|
Zinc binding site 4 out
of 6 in 5acw
Go back to
Zinc Binding Sites List in 5acw
Zinc binding site 4 out
of 6 in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1001
b:15.6
occ:1.00
|
N02
|
B:RHU1298
|
2.0
|
39.4
|
0.7
|
|
NE2
|
B:HIS196
|
2.0
|
13.2
|
1.0
|
|
ND1
|
B:HIS118
|
2.0
|
19.4
|
1.0
|
|
NE2
|
B:HIS116
|
2.0
|
14.6
|
1.0
|
|
O
|
B:OH1302
|
2.1
|
14.0
|
0.3
|
|
HO
|
B:OH1302
|
2.1
|
16.8
|
0.3
|
|
O
|
B:HOH2001
|
2.5
|
7.7
|
0.3
|
|
N03
|
B:RHU1298
|
2.8
|
35.5
|
0.7
|
|
HB2
|
B:HIS118
|
2.9
|
21.3
|
1.0
|
|
CE1
|
B:HIS196
|
2.9
|
13.0
|
1.0
|
|
CE1
|
B:HIS118
|
2.9
|
21.1
|
1.0
|
|
CE1
|
B:HIS116
|
2.9
|
13.9
|
1.0
|
|
C01
|
B:RHU1298
|
3.0
|
35.5
|
0.7
|
|
CG
|
B:HIS118
|
3.0
|
18.3
|
1.0
|
|
CD2
|
B:HIS196
|
3.0
|
10.8
|
1.0
|
|
CD2
|
B:HIS116
|
3.1
|
13.6
|
1.0
|
|
HE1
|
B:HIS116
|
3.1
|
16.7
|
1.0
|
|
HE1
|
B:HIS196
|
3.1
|
15.6
|
1.0
|
|
HE1
|
B:HIS118
|
3.1
|
25.3
|
1.0
|
|
HD2
|
B:HIS196
|
3.2
|
13.0
|
1.0
|
|
HD2
|
B:HIS116
|
3.3
|
16.3
|
1.0
|
|
CB
|
B:HIS118
|
3.3
|
17.7
|
1.0
|
|
HB3
|
B:HIS118
|
3.6
|
21.3
|
1.0
|
|
S06
|
B:RHU1298
|
3.7
|
22.6
|
0.7
|
|
OD2
|
B:OCS221
|
3.9
|
24.6
|
0.2
|
|
C04
|
B:RHU1298
|
4.0
|
29.2
|
0.7
|
|
ND1
|
B:HIS196
|
4.1
|
12.1
|
1.0
|
|
NE2
|
B:HIS118
|
4.1
|
20.8
|
1.0
|
|
HB2
|
B:OCS221
|
4.1
|
19.1
|
1.0
|
|
N05
|
B:RHU1298
|
4.1
|
28.6
|
0.7
|
|
ND1
|
B:HIS116
|
4.1
|
12.5
|
1.0
|
|
CD2
|
B:HIS118
|
4.1
|
20.7
|
1.0
|
|
OD1
|
B:ASP120
|
4.1
|
24.9
|
1.0
|
|
CG
|
B:HIS196
|
4.1
|
9.5
|
1.0
|
|
CG
|
B:HIS116
|
4.2
|
12.9
|
1.0
|
|
O
|
B:HOH2327
|
4.3
|
20.5
|
0.4
|
|
O
|
B:HOH2136
|
4.3
|
72.7
|
1.0
|
|
HB3
|
B:OCS221
|
4.5
|
19.1
|
1.0
|
|
HD21
|
B:ASN233
|
4.5
|
64.7
|
0.9
|
|
H
|
B:HIS118
|
4.5
|
19.4
|
1.0
|
|
HD22
|
B:ASN233
|
4.6
|
64.7
|
0.9
|
|
CB
|
B:OCS221
|
4.6
|
15.9
|
1.0
|
|
HB3
|
B:SER197
|
4.6
|
18.2
|
1.0
|
|
ZN
|
B:ZN1002
|
4.6
|
27.1
|
0.8
|
|
ND2
|
B:ASN233
|
4.8
|
53.9
|
0.9
|
|
CA
|
B:HIS118
|
4.8
|
17.6
|
1.0
|
|
HD1
|
B:HIS196
|
4.8
|
14.5
|
1.0
|
|
HD1
|
B:HIS116
|
4.8
|
15.0
|
1.0
|
|
HE2
|
B:HIS118
|
4.8
|
24.9
|
1.0
|
|
O
|
B:HOH2235
|
4.8
|
14.8
|
1.0
|
|
SG
|
B:OCS221
|
4.8
|
23.7
|
1.0
|
|
HG2
|
B:ARG121
|
4.9
|
16.9
|
0.6
|
|
HG2
|
B:ARG121
|
4.9
|
18.1
|
0.4
|
|
H061
|
B:RHU1298
|
5.0
|
27.1
|
0.7
|
|
HD2
|
B:HIS118
|
5.0
|
24.9
|
1.0
|
|
CG
|
B:ASP120
|
5.0
|
22.6
|
1.0
|
|
OD2
|
B:ASP120
|
5.0
|
20.6
|
1.0
|
|
Zinc binding site 5 out
of 6 in 5acw
Go back to
Zinc Binding Sites List in 5acw
Zinc binding site 5 out
of 6 in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 5 of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1002
b:27.1
occ:0.77
|
OD2
|
B:OCS221
|
1.7
|
24.6
|
0.2
|
|
OD1
|
B:OCS221
|
1.9
|
26.5
|
0.3
|
|
S06
|
B:RHU1298
|
2.1
|
22.6
|
0.7
|
|
SG
|
B:OCS221
|
2.1
|
23.7
|
1.0
|
|
NE2
|
B:HIS263
|
2.1
|
23.9
|
1.0
|
|
H061
|
B:RHU1298
|
2.3
|
27.1
|
0.7
|
|
HH21
|
B:ARG121
|
2.6
|
30.3
|
0.4
|
|
OD2
|
B:ASP120
|
2.6
|
20.6
|
1.0
|
|
HH21
|
B:ARG121
|
2.7
|
30.4
|
0.6
|
|
CE1
|
B:HIS263
|
3.0
|
19.8
|
1.0
|
|
C01
|
B:RHU1298
|
3.0
|
35.5
|
0.7
|
|
O
|
B:OH1302
|
3.1
|
14.0
|
0.3
|
|
HB3
|
B:OCS221
|
3.1
|
19.1
|
1.0
|
|
H07B
|
B:RHU1298
|
3.1
|
23.3
|
0.7
|
|
HE1
|
B:HIS263
|
3.1
|
23.7
|
1.0
|
|
CD2
|
B:HIS263
|
3.1
|
33.8
|
1.0
|
|
HE
|
B:ARG121
|
3.2
|
19.8
|
0.4
|
|
HO
|
B:OH1302
|
3.2
|
16.8
|
0.3
|
|
CB
|
B:OCS221
|
3.2
|
15.9
|
1.0
|
|
HE
|
B:ARG121
|
3.2
|
18.4
|
0.6
|
|
OD3
|
B:OCS221
|
3.3
|
21.6
|
0.3
|
|
NH2
|
B:ARG121
|
3.3
|
25.3
|
0.4
|
|
HD2
|
B:HIS263
|
3.4
|
40.5
|
1.0
|
|
NH2
|
B:ARG121
|
3.5
|
25.3
|
0.6
|
|
N05
|
B:RHU1298
|
3.5
|
28.6
|
0.7
|
|
C07
|
B:RHU1298
|
3.6
|
19.4
|
0.7
|
|
HE1
|
B:HIS116
|
3.7
|
16.7
|
1.0
|
|
CG
|
B:ASP120
|
3.7
|
22.6
|
1.0
|
|
H07A
|
B:RHU1298
|
3.7
|
23.3
|
0.7
|
|
HB2
|
B:OCS221
|
3.8
|
19.1
|
1.0
|
|
HH22
|
B:ARG121
|
3.9
|
30.3
|
0.4
|
|
NE
|
B:ARG121
|
3.9
|
16.5
|
0.4
|
|
NE
|
B:ARG121
|
3.9
|
15.3
|
0.6
|
|
HH22
|
B:ARG121
|
4.0
|
30.4
|
0.6
|
|
CZ
|
B:ARG121
|
4.0
|
19.8
|
0.4
|
|
O
|
B:HOH2327
|
4.0
|
20.5
|
0.4
|
|
N02
|
B:RHU1298
|
4.1
|
39.4
|
0.7
|
|
ND1
|
B:HIS263
|
4.1
|
23.3
|
1.0
|
|
CZ
|
B:ARG121
|
4.1
|
19.2
|
0.6
|
|
OD1
|
B:ASP120
|
4.1
|
24.9
|
1.0
|
|
HA
|
B:OCS221
|
4.2
|
11.0
|
1.0
|
|
O
|
B:HOH2251
|
4.2
|
39.0
|
1.0
|
|
CG
|
B:HIS263
|
4.2
|
23.0
|
1.0
|
|
HA3
|
B:GLY262
|
4.2
|
13.3
|
1.0
|
|
CA
|
B:OCS221
|
4.3
|
9.2
|
1.0
|
|
CE1
|
B:HIS116
|
4.5
|
13.9
|
1.0
|
|
ZN
|
B:ZN1001
|
4.6
|
15.6
|
1.0
|
|
H07
|
B:RHU1298
|
4.6
|
23.3
|
0.7
|
|
HG2
|
B:ARG121
|
4.7
|
18.1
|
0.4
|
|
O
|
B:HOH2258
|
4.7
|
19.9
|
1.0
|
|
C04
|
B:RHU1298
|
4.7
|
29.2
|
0.7
|
|
HG2
|
B:ARG121
|
4.8
|
16.9
|
0.6
|
|
N
|
B:OCS221
|
4.8
|
10.7
|
1.0
|
|
HD1
|
B:HIS263
|
4.9
|
27.9
|
1.0
|
|
HE1
|
B:HIS196
|
4.9
|
15.6
|
1.0
|
|
HB2
|
B:ASP120
|
4.9
|
33.6
|
1.0
|
|
NE2
|
B:HIS196
|
4.9
|
13.2
|
1.0
|
|
CB
|
B:ASP120
|
4.9
|
28.1
|
1.0
|
|
N03
|
B:RHU1298
|
4.9
|
35.5
|
0.7
|
|
O
|
B:GLY262
|
5.0
|
10.9
|
1.0
|
|
CE1
|
B:HIS196
|
5.0
|
13.0
|
1.0
|
|
Zinc binding site 6 out
of 6 in 5acw
Go back to
Zinc Binding Sites List in 5acw
Zinc binding site 6 out
of 6 in the Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 6 of Vim-2-1, Discovery of Novel Inhibitor Scaffolds Against the Metallo- Beta-Lactamase Vim-2 By Spr Based Fragment Screening within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1003
b:18.4
occ:1.00
|
HE2
|
B:HIS170
|
1.7
|
28.0
|
1.0
|
|
N02
|
B:RHU1299
|
1.9
|
43.6
|
0.7
|
|
HE1
|
B:HIS170
|
2.0
|
23.6
|
1.0
|
|
CL
|
B:CL1301
|
2.1
|
11.3
|
0.3
|
|
CL
|
B:CL1300
|
2.2
|
27.2
|
1.0
|
|
NE2
|
B:HIS170
|
2.2
|
23.4
|
1.0
|
|
CE1
|
B:HIS170
|
2.3
|
19.7
|
1.0
|
|
N03
|
B:RHU1299
|
2.8
|
44.5
|
0.7
|
|
C01
|
B:RHU1299
|
3.0
|
40.5
|
0.7
|
|
H061
|
B:RHU1299
|
3.2
|
36.4
|
0.7
|
|
CD2
|
B:HIS170
|
3.5
|
22.5
|
1.0
|
|
ND1
|
B:HIS170
|
3.6
|
23.4
|
1.0
|
|
S06
|
B:RHU1299
|
3.7
|
30.3
|
0.7
|
|
HB2
|
B:ALA135
|
3.7
|
20.3
|
1.0
|
|
HB3
|
B:ALA135
|
3.9
|
20.3
|
1.0
|
|
C04
|
B:RHU1299
|
4.0
|
41.7
|
0.7
|
|
HD2
|
B:HIS170
|
4.1
|
27.0
|
1.0
|
|
N05
|
B:RHU1299
|
4.1
|
41.4
|
0.7
|
|
CG
|
B:HIS170
|
4.2
|
20.8
|
1.0
|
|
CB
|
B:ALA135
|
4.3
|
16.9
|
1.0
|
|
HH
|
B:TYR137
|
4.4
|
31.9
|
1.0
|
|
HA
|
B:ALA135
|
4.6
|
19.8
|
1.0
|
|
HG23
|
B:THR169
|
4.6
|
25.9
|
1.0
|
|
O
|
B:HOH2168
|
4.8
|
33.7
|
1.0
|
|
HG22
|
B:THR169
|
4.8
|
25.9
|
1.0
|
|
Reference:
T.Christopeit,
T.J.O.Carlsen,
R.Helland,
H.K.S.Leiros.
Discovery of Novel Inhibitor Scaffolds Against the Metallo-Beta-Lactamase Vim-2 By Spr Based Fragment Screening J.Med.Chem. V. 58 8671 2015.
ISSN: ISSN 0022-2623
PubMed: 26477515
DOI: 10.1021/ACS.JMEDCHEM.5B01289
Page generated: Sun Oct 27 12:50:27 2024
|
