Zinc in PDB 8ez4: Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
Enzymatic activity of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
All present enzymatic activity of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA:
3.4.11.1;
Protein crystallography data
The structure of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA, PDB code: 8ez4
was solved by
P.P.S.Calic,
S.Mcgowan,
C.T.Webb,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
48.47 /
1.89
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
173.94,
176.6,
230.901,
90,
90,
90
|
|
R / Rfree (%)
|
17.7 /
21.6
|
Other elements in 8ez4:
The structure of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA also contains other interesting chemical elements:
Zinc Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Page 3, Binding sites: 21 -
24;
Binding sites:
The binding sites of Zinc atom in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
(pdb code 8ez4). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 24 binding sites of Zinc where determined in the
Plasmodium Falciparum M17 in Complex with Inhibitor 9AA, PDB code: 8ez4:
Jump to Zinc binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Zinc binding site 1 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 1 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn709
b:22.7
occ:0.21
|
O15
|
A:X10701
|
1.7
|
27.4
|
1.0
|
|
OE2
|
A:GLU461
|
2.0
|
20.6
|
1.0
|
|
OD2
|
A:ASP379
|
2.1
|
18.8
|
1.0
|
|
OD2
|
A:ASP399
|
2.2
|
30.5
|
1.0
|
|
ZN
|
A:ZN710
|
2.4
|
18.9
|
0.3
|
|
N14
|
A:X10701
|
2.7
|
29.9
|
1.0
|
|
NZ
|
A:LYS374
|
2.8
|
19.2
|
1.0
|
|
O
|
A:HOH1088
|
2.9
|
34.3
|
1.0
|
|
CD
|
A:GLU461
|
2.9
|
19.8
|
1.0
|
|
OE1
|
A:GLU461
|
3.0
|
22.0
|
1.0
|
|
CG
|
A:ASP379
|
3.1
|
20.4
|
1.0
|
|
CG
|
A:ASP399
|
3.3
|
24.1
|
1.0
|
|
O
|
A:HOH803
|
3.4
|
31.1
|
1.0
|
|
O16
|
A:X10701
|
3.4
|
33.0
|
1.0
|
|
C13
|
A:X10701
|
3.5
|
33.6
|
1.0
|
|
OD1
|
A:ASP399
|
3.6
|
25.3
|
1.0
|
|
CE
|
A:LYS374
|
3.7
|
19.2
|
1.0
|
|
CB
|
A:ASP379
|
3.7
|
18.9
|
1.0
|
|
OD1
|
A:ASP379
|
4.0
|
18.8
|
1.0
|
|
O
|
A:ASP459
|
4.3
|
23.2
|
1.0
|
|
CG
|
A:GLU461
|
4.3
|
19.1
|
1.0
|
|
OD1
|
A:ASP459
|
4.4
|
20.4
|
1.0
|
|
CB
|
A:ASP399
|
4.6
|
20.1
|
1.0
|
|
N
|
A:GLY462
|
4.8
|
19.2
|
1.0
|
|
O
|
A:THR486
|
4.8
|
24.0
|
1.0
|
|
C12
|
A:X10701
|
4.8
|
31.1
|
1.0
|
|
NZ
|
A:LYS386
|
5.0
|
20.2
|
1.0
|
|
Zinc binding site 2 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 2 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn710
b:18.9
occ:0.29
|
O15
|
A:X10701
|
2.0
|
27.4
|
1.0
|
|
OD2
|
A:ASP379
|
2.0
|
18.8
|
1.0
|
|
OE1
|
A:GLU461
|
2.2
|
22.0
|
1.0
|
|
OD1
|
A:ASP459
|
2.2
|
20.4
|
1.0
|
|
O
|
A:ASP459
|
2.2
|
23.2
|
1.0
|
|
O16
|
A:X10701
|
2.3
|
33.0
|
1.0
|
|
ZN
|
A:ZN709
|
2.4
|
22.7
|
0.2
|
|
N14
|
A:X10701
|
2.8
|
29.9
|
1.0
|
|
C13
|
A:X10701
|
2.9
|
33.6
|
1.0
|
|
CG
|
A:ASP379
|
3.0
|
20.4
|
1.0
|
|
CD
|
A:GLU461
|
3.0
|
19.8
|
1.0
|
|
CG
|
A:ASP459
|
3.2
|
23.1
|
1.0
|
|
OE2
|
A:GLU461
|
3.2
|
20.6
|
1.0
|
|
C
|
A:ASP459
|
3.2
|
18.9
|
1.0
|
|
OD1
|
A:ASP379
|
3.2
|
18.8
|
1.0
|
|
CA
|
A:ASP459
|
3.6
|
18.8
|
1.0
|
|
NZ
|
A:LYS386
|
3.8
|
20.2
|
1.0
|
|
O
|
A:HOH1088
|
3.8
|
34.3
|
1.0
|
|
CB
|
A:ASP459
|
4.0
|
22.5
|
1.0
|
|
OD2
|
A:ASP459
|
4.0
|
21.2
|
1.0
|
|
O
|
A:HOH803
|
4.1
|
31.1
|
1.0
|
|
N
|
A:GLU461
|
4.3
|
19.1
|
1.0
|
|
CE
|
A:LYS386
|
4.3
|
19.1
|
1.0
|
|
N
|
A:ALA460
|
4.3
|
18.9
|
1.0
|
|
CB
|
A:ASP379
|
4.3
|
18.9
|
1.0
|
|
C12
|
A:X10701
|
4.4
|
31.1
|
1.0
|
|
OD2
|
A:ASP399
|
4.4
|
30.5
|
1.0
|
|
CG
|
A:GLU461
|
4.4
|
19.1
|
1.0
|
|
ND2
|
A:ASN432
|
4.7
|
18.9
|
1.0
|
|
CA
|
A:ALA460
|
4.7
|
20.9
|
1.0
|
|
CB
|
A:GLU461
|
4.9
|
19.1
|
1.0
|
|
NZ
|
A:LYS374
|
4.9
|
19.2
|
1.0
|
|
N11
|
A:X10701
|
5.0
|
37.2
|
1.0
|
|
CA
|
A:GLY381
|
5.0
|
19.0
|
1.0
|
|
Zinc binding site 3 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 3 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1403
b:58.0
occ:1.00
|
O
|
B:ASP459
|
2.2
|
20.6
|
1.0
|
|
OD1
|
B:ASP459
|
2.2
|
19.5
|
1.0
|
|
OD2
|
B:ASP379
|
2.3
|
18.3
|
1.0
|
|
O16
|
B:X101401
|
2.3
|
36.0
|
1.0
|
|
OE1
|
B:GLU461
|
2.3
|
23.0
|
1.0
|
|
O15
|
B:X101401
|
2.4
|
40.0
|
1.0
|
|
C13
|
B:X101401
|
2.9
|
35.1
|
1.0
|
|
N14
|
B:X101401
|
3.0
|
28.4
|
1.0
|
|
C
|
B:ASP459
|
3.1
|
19.9
|
1.0
|
|
CG
|
B:ASP459
|
3.1
|
21.4
|
1.0
|
|
CG
|
B:ASP379
|
3.1
|
20.6
|
1.0
|
|
ZN
|
B:ZN1404
|
3.1
|
74.8
|
1.0
|
|
CD
|
B:GLU461
|
3.3
|
20.4
|
1.0
|
|
OD1
|
B:ASP379
|
3.4
|
18.4
|
1.0
|
|
OE2
|
B:GLU461
|
3.5
|
21.7
|
1.0
|
|
CA
|
B:ASP459
|
3.5
|
18.1
|
1.0
|
|
NZ
|
B:LYS386
|
3.8
|
18.2
|
1.0
|
|
CB
|
B:ASP459
|
3.8
|
18.1
|
1.0
|
|
OD2
|
B:ASP459
|
4.0
|
24.3
|
1.0
|
|
CE
|
B:LYS386
|
4.2
|
18.3
|
1.0
|
|
N
|
B:ALA460
|
4.2
|
17.9
|
1.0
|
|
N
|
B:GLU461
|
4.3
|
18.0
|
1.0
|
|
O3
|
B:CO31402
|
4.4
|
32.0
|
1.0
|
|
O
|
B:HOH1762
|
4.4
|
41.4
|
1.0
|
|
C12
|
B:X101401
|
4.4
|
36.0
|
1.0
|
|
CB
|
B:ASP379
|
4.5
|
18.7
|
1.0
|
|
O
|
B:HOH1662
|
4.5
|
45.6
|
1.0
|
|
CG
|
B:GLU461
|
4.6
|
18.2
|
1.0
|
|
CA
|
B:ALA460
|
4.7
|
21.6
|
1.0
|
|
ND2
|
B:ASN432
|
4.7
|
18.2
|
1.0
|
|
OD2
|
B:ASP399
|
4.8
|
29.8
|
1.0
|
|
N
|
B:ASP459
|
4.9
|
17.9
|
1.0
|
|
N11
|
B:X101401
|
4.9
|
29.9
|
1.0
|
|
CA
|
B:GLY381
|
4.9
|
18.1
|
1.0
|
|
Zinc binding site 4 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 4 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn1404
b:74.8
occ:1.00
|
OD2
|
B:ASP399
|
2.0
|
29.8
|
1.0
|
|
O15
|
B:X101401
|
2.1
|
40.0
|
1.0
|
|
OE2
|
B:GLU461
|
2.3
|
21.7
|
1.0
|
|
OD2
|
B:ASP379
|
2.5
|
18.3
|
1.0
|
|
NZ
|
B:LYS374
|
2.6
|
24.0
|
1.0
|
|
O
|
B:HOH1762
|
2.9
|
41.4
|
1.0
|
|
CG
|
B:ASP399
|
2.9
|
21.8
|
1.0
|
|
N14
|
B:X101401
|
3.0
|
28.4
|
1.0
|
|
ZN
|
B:ZN1403
|
3.1
|
58.0
|
1.0
|
|
OD1
|
B:ASP399
|
3.2
|
28.3
|
1.0
|
|
CD
|
B:GLU461
|
3.3
|
20.4
|
1.0
|
|
CG
|
B:ASP379
|
3.3
|
20.6
|
1.0
|
|
CE
|
B:LYS374
|
3.4
|
18.5
|
1.0
|
|
OE1
|
B:GLU461
|
3.5
|
23.0
|
1.0
|
|
C13
|
B:X101401
|
3.8
|
35.1
|
1.0
|
|
CB
|
B:ASP379
|
3.8
|
18.7
|
1.0
|
|
O16
|
B:X101401
|
3.9
|
36.0
|
1.0
|
|
O3
|
B:CO31402
|
4.1
|
32.0
|
1.0
|
|
OD1
|
B:ASP379
|
4.3
|
18.4
|
1.0
|
|
CB
|
B:ASP399
|
4.3
|
18.8
|
1.0
|
|
O
|
B:THR486
|
4.5
|
22.9
|
1.0
|
|
CG
|
B:GLU461
|
4.7
|
18.2
|
1.0
|
|
CG1
|
B:ILE376
|
4.7
|
22.7
|
1.0
|
|
CB
|
B:ILE376
|
4.9
|
20.7
|
1.0
|
|
O
|
B:ASP459
|
4.9
|
20.6
|
1.0
|
|
CD
|
B:LYS374
|
4.9
|
21.8
|
1.0
|
|
N
|
B:GLY462
|
4.9
|
18.2
|
1.0
|
|
CG2
|
B:ILE376
|
5.0
|
18.5
|
1.0
|
|
Zinc binding site 5 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 5 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 5 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn707
b:22.4
occ:0.26
|
OD2
|
C:ASP399
|
1.8
|
24.5
|
1.0
|
|
O15
|
C:X10701
|
2.0
|
28.8
|
1.0
|
|
OE2
|
C:GLU461
|
2.1
|
23.0
|
1.0
|
|
OD2
|
C:ASP379
|
2.4
|
18.0
|
1.0
|
|
NZ
|
C:LYS374
|
2.4
|
21.7
|
1.0
|
|
O
|
C:HOH952
|
2.5
|
42.0
|
1.0
|
|
CG
|
C:ASP399
|
2.9
|
25.8
|
1.0
|
|
N14
|
C:X10701
|
3.0
|
29.0
|
1.0
|
|
CD
|
C:GLU461
|
3.1
|
21.4
|
1.0
|
|
O
|
C:HOH801
|
3.1
|
34.1
|
1.0
|
|
CG
|
C:ASP379
|
3.2
|
22.8
|
1.0
|
|
OD1
|
C:ASP399
|
3.3
|
25.3
|
1.0
|
|
CE
|
C:LYS374
|
3.3
|
21.1
|
1.0
|
|
ZN
|
C:ZN708
|
3.3
|
19.0
|
0.3
|
|
OE1
|
C:GLU461
|
3.4
|
22.2
|
1.0
|
|
CB
|
C:ASP379
|
3.7
|
20.1
|
1.0
|
|
C13
|
C:X10701
|
3.9
|
35.9
|
1.0
|
|
O16
|
C:X10701
|
4.1
|
34.5
|
1.0
|
|
OD1
|
C:ASP379
|
4.1
|
17.6
|
1.0
|
|
CB
|
C:ASP399
|
4.2
|
20.4
|
1.0
|
|
CG
|
C:GLU461
|
4.5
|
19.2
|
1.0
|
|
CG1
|
C:ILE376
|
4.5
|
23.0
|
1.0
|
|
O
|
C:THR486
|
4.6
|
20.9
|
1.0
|
|
CB
|
C:ILE376
|
4.7
|
19.6
|
1.0
|
|
CG2
|
C:ILE376
|
4.7
|
19.3
|
1.0
|
|
O1
|
C:CO3706
|
4.7
|
37.2
|
1.0
|
|
CD
|
C:LYS374
|
4.7
|
18.1
|
1.0
|
|
N
|
C:GLY462
|
4.7
|
17.7
|
1.0
|
|
O
|
C:ASP459
|
4.9
|
19.4
|
1.0
|
|
OD1
|
C:ASP459
|
5.0
|
20.4
|
1.0
|
|
Zinc binding site 6 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 6 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 6 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn708
b:19.0
occ:0.28
|
OD1
|
C:ASP459
|
1.9
|
20.4
|
1.0
|
|
O15
|
C:X10701
|
2.0
|
28.8
|
1.0
|
|
O
|
C:ASP459
|
2.1
|
19.4
|
1.0
|
|
OE1
|
C:GLU461
|
2.2
|
22.2
|
1.0
|
|
OD2
|
C:ASP379
|
2.3
|
18.0
|
1.0
|
|
O16
|
C:X10701
|
2.3
|
34.5
|
1.0
|
|
N14
|
C:X10701
|
2.8
|
29.0
|
1.0
|
|
C13
|
C:X10701
|
2.9
|
35.9
|
1.0
|
|
CG
|
C:ASP459
|
3.0
|
23.2
|
1.0
|
|
C
|
C:ASP459
|
3.0
|
21.6
|
1.0
|
|
CG
|
C:ASP379
|
3.1
|
22.8
|
1.0
|
|
CD
|
C:GLU461
|
3.1
|
21.4
|
1.0
|
|
OD1
|
C:ASP379
|
3.2
|
17.6
|
1.0
|
|
ZN
|
C:ZN707
|
3.3
|
22.4
|
0.3
|
|
CA
|
C:ASP459
|
3.4
|
17.9
|
1.0
|
|
OE2
|
C:GLU461
|
3.4
|
23.0
|
1.0
|
|
CB
|
C:ASP459
|
3.7
|
19.3
|
1.0
|
|
OD2
|
C:ASP459
|
3.9
|
22.1
|
1.0
|
|
NZ
|
C:LYS386
|
3.9
|
21.1
|
1.0
|
|
O
|
C:HOH801
|
4.0
|
34.1
|
1.0
|
|
O
|
C:HOH952
|
4.2
|
42.0
|
1.0
|
|
N
|
C:ALA460
|
4.2
|
21.2
|
1.0
|
|
CE
|
C:LYS386
|
4.2
|
17.6
|
1.0
|
|
N
|
C:GLU461
|
4.3
|
17.8
|
1.0
|
|
C12
|
C:X10701
|
4.3
|
39.1
|
1.0
|
|
CG
|
C:GLU461
|
4.5
|
19.2
|
1.0
|
|
CB
|
C:ASP379
|
4.5
|
20.1
|
1.0
|
|
ND2
|
C:ASN432
|
4.6
|
17.8
|
1.0
|
|
O1
|
C:CO3706
|
4.6
|
37.2
|
1.0
|
|
CA
|
C:ALA460
|
4.7
|
22.0
|
1.0
|
|
N
|
C:ASP459
|
4.8
|
17.8
|
1.0
|
|
CA
|
C:GLY381
|
4.8
|
17.8
|
1.0
|
|
OD2
|
C:ASP399
|
4.8
|
24.5
|
1.0
|
|
N11
|
C:X10701
|
4.9
|
36.8
|
1.0
|
|
CB
|
C:GLU461
|
4.9
|
18.3
|
1.0
|
|
Zinc binding site 7 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 7 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 7 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Zn707
b:21.1
occ:0.19
|
OD2
|
D:ASP399
|
2.0
|
23.1
|
1.0
|
|
O15
|
D:X10701
|
2.0
|
28.5
|
1.0
|
|
OE2
|
D:GLU461
|
2.0
|
21.3
|
1.0
|
|
NZ
|
D:LYS374
|
2.3
|
19.7
|
1.0
|
|
OD2
|
D:ASP379
|
2.5
|
17.9
|
1.0
|
|
O
|
D:HOH801
|
2.8
|
39.9
|
1.0
|
|
N14
|
D:X10701
|
2.9
|
35.7
|
1.0
|
|
CD
|
D:GLU461
|
3.0
|
23.3
|
1.0
|
|
CG
|
D:ASP399
|
3.0
|
18.7
|
1.0
|
|
ZN
|
D:ZN708
|
3.1
|
19.7
|
0.3
|
|
OE1
|
D:GLU461
|
3.2
|
25.5
|
1.0
|
|
CE
|
D:LYS374
|
3.3
|
17.9
|
1.0
|
|
OD1
|
D:ASP399
|
3.3
|
24.9
|
1.0
|
|
O
|
D:HOH1089
|
3.4
|
35.9
|
1.0
|
|
CG
|
D:ASP379
|
3.4
|
18.4
|
1.0
|
|
CB
|
D:ASP379
|
4.0
|
17.9
|
1.0
|
|
C13
|
D:X10701
|
4.1
|
36.8
|
1.0
|
|
O2
|
D:CO3705
|
4.2
|
30.3
|
0.9
|
|
OD1
|
D:ASP379
|
4.3
|
18.1
|
1.0
|
|
O16
|
D:X10701
|
4.3
|
35.3
|
1.0
|
|
CB
|
D:ASP399
|
4.3
|
18.8
|
1.0
|
|
CG
|
D:GLU461
|
4.4
|
18.6
|
1.0
|
|
O
|
D:THR486
|
4.5
|
22.3
|
1.0
|
|
O
|
D:ASP459
|
4.6
|
20.4
|
1.0
|
|
CG1
|
D:ILE376
|
4.6
|
22.2
|
1.0
|
|
N
|
D:GLY462
|
4.6
|
17.8
|
1.0
|
|
CD
|
D:LYS374
|
4.7
|
19.0
|
1.0
|
|
CB
|
D:ILE376
|
4.9
|
18.0
|
1.0
|
|
CG2
|
D:ILE376
|
4.9
|
18.3
|
1.0
|
|
OD1
|
D:ASP459
|
4.9
|
20.6
|
1.0
|
|
CA
|
D:GLY462
|
4.9
|
17.8
|
1.0
|
|
Zinc binding site 8 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 8 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 8 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Zn708
b:19.7
occ:0.27
|
O15
|
D:X10701
|
1.7
|
28.5
|
1.0
|
|
OD1
|
D:ASP459
|
2.0
|
20.6
|
1.0
|
|
O
|
D:ASP459
|
2.1
|
20.4
|
1.0
|
|
OE1
|
D:GLU461
|
2.2
|
25.5
|
1.0
|
|
OD2
|
D:ASP379
|
2.2
|
17.9
|
1.0
|
|
O16
|
D:X10701
|
2.5
|
35.3
|
1.0
|
|
N14
|
D:X10701
|
2.7
|
35.7
|
1.0
|
|
CG
|
D:ASP459
|
2.9
|
18.3
|
1.0
|
|
C
|
D:ASP459
|
3.0
|
18.7
|
1.0
|
|
C13
|
D:X10701
|
3.0
|
36.8
|
1.0
|
|
CG
|
D:ASP379
|
3.1
|
18.4
|
1.0
|
|
ZN
|
D:ZN707
|
3.1
|
21.1
|
0.2
|
|
CD
|
D:GLU461
|
3.2
|
23.3
|
1.0
|
|
OD1
|
D:ASP379
|
3.3
|
18.1
|
1.0
|
|
CA
|
D:ASP459
|
3.4
|
21.3
|
1.0
|
|
OE2
|
D:GLU461
|
3.4
|
21.3
|
1.0
|
|
CB
|
D:ASP459
|
3.7
|
17.8
|
1.0
|
|
OD2
|
D:ASP459
|
3.8
|
19.3
|
1.0
|
|
NZ
|
D:LYS386
|
3.8
|
19.8
|
1.0
|
|
O
|
D:HOH1089
|
3.9
|
35.9
|
1.0
|
|
O
|
D:HOH801
|
4.1
|
39.9
|
1.0
|
|
N
|
D:ALA460
|
4.2
|
18.0
|
1.0
|
|
CE
|
D:LYS386
|
4.2
|
21.3
|
1.0
|
|
N
|
D:GLU461
|
4.3
|
19.5
|
1.0
|
|
CB
|
D:ASP379
|
4.5
|
17.9
|
1.0
|
|
O2
|
D:CO3705
|
4.5
|
30.3
|
0.9
|
|
C12
|
D:X10701
|
4.5
|
39.4
|
1.0
|
|
CG
|
D:GLU461
|
4.5
|
18.6
|
1.0
|
|
CA
|
D:ALA460
|
4.6
|
20.4
|
1.0
|
|
ND2
|
D:ASN432
|
4.7
|
17.9
|
1.0
|
|
OD2
|
D:ASP399
|
4.7
|
23.1
|
1.0
|
|
N
|
D:ASP459
|
4.8
|
20.4
|
1.0
|
|
CA
|
D:GLY381
|
4.8
|
20.7
|
1.0
|
|
CB
|
D:GLU461
|
4.9
|
17.8
|
1.0
|
|
O
|
D:HOH805
|
5.0
|
37.4
|
1.0
|
|
Zinc binding site 9 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 9 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 9 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Zn707
b:28.6
occ:0.25
|
O15
|
E:X10701
|
1.7
|
27.4
|
1.0
|
|
OE2
|
E:GLU461
|
2.1
|
24.1
|
1.0
|
|
OD2
|
E:ASP399
|
2.1
|
28.3
|
1.0
|
|
OD2
|
E:ASP379
|
2.3
|
21.8
|
1.0
|
|
ZN
|
E:ZN708
|
2.4
|
21.3
|
0.3
|
|
NZ
|
E:LYS374
|
2.6
|
20.9
|
1.0
|
|
N14
|
E:X10701
|
2.7
|
31.9
|
1.0
|
|
O
|
E:HOH1065
|
2.9
|
37.6
|
1.0
|
|
CD
|
E:GLU461
|
2.9
|
23.6
|
1.0
|
|
OE1
|
E:GLU461
|
3.1
|
20.4
|
1.0
|
|
CG
|
E:ASP399
|
3.2
|
25.1
|
1.0
|
|
CG
|
E:ASP379
|
3.2
|
19.7
|
1.0
|
|
C13
|
E:X10701
|
3.5
|
33.9
|
1.0
|
|
O16
|
E:X10701
|
3.5
|
36.5
|
1.0
|
|
OD1
|
E:ASP399
|
3.6
|
30.0
|
1.0
|
|
CE
|
E:LYS374
|
3.6
|
21.5
|
1.0
|
|
CB
|
E:ASP379
|
3.8
|
20.0
|
1.0
|
|
O3
|
E:CO3706
|
4.0
|
39.9
|
1.0
|
|
OD1
|
E:ASP379
|
4.1
|
19.5
|
1.0
|
|
O
|
E:HOH852
|
4.2
|
46.1
|
1.0
|
|
O
|
E:ASP459
|
4.3
|
21.0
|
1.0
|
|
CG
|
E:GLU461
|
4.4
|
21.4
|
1.0
|
|
OD1
|
E:ASP459
|
4.4
|
24.6
|
1.0
|
|
CB
|
E:ASP399
|
4.5
|
19.3
|
1.0
|
|
O
|
E:THR486
|
4.6
|
26.5
|
1.0
|
|
C12
|
E:X10701
|
4.8
|
36.1
|
1.0
|
|
N
|
E:GLY462
|
4.8
|
20.0
|
1.0
|
|
CG1
|
E:ILE376
|
5.0
|
27.3
|
1.0
|
|
Zinc binding site 10 out
of 24 in 8ez4
Go back to
Zinc Binding Sites List in 8ez4
Zinc binding site 10 out
of 24 in the Plasmodium Falciparum M17 in Complex with Inhibitor 9AA
 Mono view
 Stereo pair view
|
|
A full contact list of Zinc with other atoms in the Zn binding
site number 10 of Plasmodium Falciparum M17 in Complex with Inhibitor 9AA within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Zn708
b:21.3
occ:0.26
|
O15
|
E:X10701
|
1.9
|
27.4
|
1.0
|
|
OD2
|
E:ASP379
|
2.0
|
21.8
|
1.0
|
|
OE1
|
E:GLU461
|
2.1
|
20.4
|
1.0
|
|
OD1
|
E:ASP459
|
2.2
|
24.6
|
1.0
|
|
O
|
E:ASP459
|
2.2
|
21.0
|
1.0
|
|
O16
|
E:X10701
|
2.3
|
36.5
|
1.0
|
|
ZN
|
E:ZN707
|
2.4
|
28.6
|
0.2
|
|
N14
|
E:X10701
|
2.8
|
31.9
|
1.0
|
|
C13
|
E:X10701
|
2.9
|
33.9
|
1.0
|
|
CG
|
E:ASP379
|
3.0
|
19.7
|
1.0
|
|
CD
|
E:GLU461
|
3.0
|
23.6
|
1.0
|
|
OE2
|
E:GLU461
|
3.1
|
24.1
|
1.0
|
|
C
|
E:ASP459
|
3.2
|
20.4
|
1.0
|
|
CG
|
E:ASP459
|
3.2
|
19.3
|
1.0
|
|
OD1
|
E:ASP379
|
3.3
|
19.5
|
1.0
|
|
O
|
E:HOH1065
|
3.6
|
37.6
|
1.0
|
|
CA
|
E:ASP459
|
3.7
|
18.3
|
1.0
|
|
NZ
|
E:LYS386
|
3.9
|
18.4
|
1.0
|
|
CB
|
E:ASP459
|
4.0
|
19.9
|
1.0
|
|
OD2
|
E:ASP459
|
4.1
|
21.6
|
1.0
|
|
CE
|
E:LYS386
|
4.2
|
19.8
|
1.0
|
|
O3
|
E:CO3706
|
4.3
|
39.9
|
1.0
|
|
N
|
E:GLU461
|
4.3
|
20.5
|
1.0
|
|
OD2
|
E:ASP399
|
4.3
|
28.3
|
1.0
|
|
CB
|
E:ASP379
|
4.3
|
20.0
|
1.0
|
|
C12
|
E:X10701
|
4.3
|
36.1
|
1.0
|
|
N
|
E:ALA460
|
4.4
|
18.4
|
1.0
|
|
CG
|
E:GLU461
|
4.4
|
21.4
|
1.0
|
|
CA
|
E:ALA460
|
4.7
|
18.8
|
1.0
|
|
ND2
|
E:ASN432
|
4.8
|
18.4
|
1.0
|
|
NZ
|
E:LYS374
|
4.8
|
20.9
|
1.0
|
|
O
|
E:HOH806
|
4.9
|
42.9
|
1.0
|
|
N11
|
E:X10701
|
4.9
|
38.1
|
1.0
|
|
CB
|
E:GLU461
|
4.9
|
19.9
|
1.0
|
|
Reference:
P.P.S.Calic,
N.B.Vinh,
C.T.Webb,
T.R.Malcolm,
A.Ngo,
K.Lowes,
N.Drinkwater,
S.Mcgowan,
P.J.Scammells.
Structure-Based Development of Potent Plasmodium Falciparum M1 and M17 Aminopeptidase Selective and Dual Inhibitors Via S1'-Region Optimisation Eur.J.Med.Chem. 2023.
ISSN: ISSN 0223-5234
Page generated: Wed Oct 30 20:03:27 2024
|
