Zinc in PDB 6xbe: Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Protein crystallography data
The structure of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F, PDB code: 6xbe
was solved by
L.J.Worrall,
T.Sun,
V.K.Mulligan,
N.C.J.Strynadka,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
46.76 /
1.80
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.699,
74.551,
77.31,
96.52,
103.11,
106.24
|
R / Rfree (%)
|
18.5 /
22.3
|
Zinc Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Zinc atom in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
(pdb code 6xbe). This binding sites where shown within
5.0 Angstroms radius around Zinc atom.
In total 12 binding sites of Zinc where determined in the
Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F, PDB code: 6xbe:
Jump to Zinc binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Zinc binding site 1 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 1 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 1 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn301
b:25.5
occ:1.00
|
ND1
|
A:HIS122
|
2.0
|
23.7
|
1.0
|
NE2
|
A:HIS189
|
2.1
|
28.6
|
1.0
|
NE2
|
A:HIS120
|
2.2
|
25.9
|
1.0
|
SG
|
F:DCY1004
|
2.3
|
29.4
|
1.0
|
CE1
|
A:HIS122
|
3.0
|
24.9
|
1.0
|
CG
|
A:HIS122
|
3.1
|
24.3
|
1.0
|
CD2
|
A:HIS189
|
3.1
|
25.6
|
1.0
|
CD2
|
A:HIS120
|
3.1
|
23.4
|
1.0
|
CE1
|
A:HIS189
|
3.1
|
24.7
|
1.0
|
CE1
|
A:HIS120
|
3.1
|
26.6
|
1.0
|
CB
|
F:DCY1004
|
3.2
|
29.0
|
1.0
|
CB
|
A:HIS122
|
3.4
|
24.1
|
1.0
|
ZN
|
A:ZN302
|
3.8
|
20.8
|
1.0
|
OD1
|
A:ASP124
|
4.1
|
26.2
|
1.0
|
NE2
|
A:HIS122
|
4.1
|
25.2
|
1.0
|
SG
|
A:CYS208
|
4.1
|
25.6
|
1.0
|
CD2
|
A:HIS122
|
4.2
|
23.7
|
1.0
|
ND1
|
A:HIS189
|
4.2
|
25.4
|
1.0
|
ND1
|
A:HIS120
|
4.2
|
24.1
|
1.0
|
CG
|
A:HIS120
|
4.2
|
24.1
|
1.0
|
CG
|
A:HIS189
|
4.2
|
25.4
|
1.0
|
CB
|
A:CYS208
|
4.3
|
24.5
|
1.0
|
CG2
|
A:THR190
|
4.6
|
25.2
|
1.0
|
OD2
|
A:ASP124
|
4.6
|
33.5
|
1.0
|
CA
|
F:DCY1004
|
4.7
|
28.3
|
1.0
|
CG
|
A:ASP124
|
4.8
|
29.2
|
1.0
|
O
|
A:HOH528
|
4.8
|
29.3
|
1.0
|
CA
|
A:HIS122
|
4.8
|
23.1
|
1.0
|
|
Zinc binding site 2 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 2 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 2 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn302
b:20.8
occ:1.00
|
OD2
|
A:ASP124
|
2.0
|
33.5
|
1.0
|
NE2
|
A:HIS250
|
2.2
|
27.7
|
1.0
|
SG
|
F:DCY1004
|
2.3
|
29.4
|
1.0
|
SG
|
A:CYS208
|
2.3
|
25.6
|
1.0
|
O
|
A:HOH528
|
3.1
|
29.3
|
1.0
|
CG
|
A:ASP124
|
3.1
|
29.2
|
1.0
|
CD2
|
A:HIS250
|
3.2
|
29.7
|
1.0
|
CE1
|
A:HIS250
|
3.2
|
26.3
|
1.0
|
CB
|
A:CYS208
|
3.4
|
24.5
|
1.0
|
CB
|
F:DCY1004
|
3.5
|
29.0
|
1.0
|
OD1
|
A:ASP124
|
3.6
|
26.2
|
1.0
|
ZN
|
A:ZN301
|
3.8
|
25.5
|
1.0
|
CA
|
F:DCY1004
|
4.0
|
28.3
|
1.0
|
CD
|
F:PRO1005
|
4.1
|
35.0
|
1.0
|
ND1
|
A:HIS250
|
4.3
|
27.0
|
1.0
|
CB
|
A:SER249
|
4.3
|
24.3
|
1.0
|
CG
|
A:HIS250
|
4.3
|
30.1
|
1.0
|
CB
|
A:ASP124
|
4.3
|
27.5
|
1.0
|
N
|
F:PRO1005
|
4.4
|
34.2
|
1.0
|
NE2
|
A:HIS189
|
4.4
|
28.6
|
1.0
|
C
|
F:DCY1004
|
4.4
|
33.7
|
1.0
|
CA
|
A:CYS208
|
4.6
|
26.1
|
1.0
|
CE1
|
A:HIS189
|
4.6
|
24.7
|
1.0
|
CE1
|
A:HIS120
|
4.6
|
26.6
|
1.0
|
NE2
|
A:HIS120
|
4.6
|
25.9
|
1.0
|
OG
|
A:SER249
|
4.7
|
28.0
|
1.0
|
O
|
A:HOH407
|
4.9
|
44.1
|
1.0
|
|
Zinc binding site 3 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 3 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 3 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Zn303
b:45.8
occ:1.00
|
O
|
F:HOH1104
|
2.2
|
43.8
|
1.0
|
O
|
A:HOH489
|
2.3
|
32.6
|
1.0
|
OE2
|
A:GLU152
|
2.6
|
40.4
|
1.0
|
OE1
|
A:GLU152
|
2.6
|
34.4
|
1.0
|
CD
|
A:GLU152
|
3.0
|
36.5
|
1.0
|
NH2
|
F:DAR1002
|
3.8
|
52.0
|
1.0
|
NE
|
F:DAR1002
|
3.9
|
54.4
|
1.0
|
NE2
|
A:HIS122
|
4.0
|
25.2
|
1.0
|
O
|
A:HOH532
|
4.3
|
32.1
|
1.0
|
CZ
|
F:DAR1002
|
4.3
|
56.8
|
1.0
|
CG
|
A:GLU152
|
4.5
|
33.8
|
1.0
|
CD2
|
A:HIS122
|
4.6
|
23.7
|
1.0
|
O
|
A:HOH417
|
4.8
|
41.5
|
1.0
|
CB
|
A:ASP223
|
5.0
|
50.0
|
1.0
|
|
Zinc binding site 4 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 4 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 4 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn301
b:28.9
occ:1.00
|
NE2
|
B:HIS189
|
2.0
|
27.5
|
1.0
|
ND1
|
B:HIS122
|
2.1
|
25.3
|
1.0
|
NE2
|
B:HIS120
|
2.1
|
25.1
|
1.0
|
SG
|
G:DCY1004
|
2.3
|
35.9
|
1.0
|
CD2
|
B:HIS189
|
3.0
|
25.3
|
1.0
|
CE1
|
B:HIS122
|
3.0
|
27.6
|
1.0
|
CD2
|
B:HIS120
|
3.0
|
25.6
|
1.0
|
CE1
|
B:HIS189
|
3.1
|
27.2
|
1.0
|
CE1
|
B:HIS120
|
3.1
|
26.4
|
1.0
|
CG
|
B:HIS122
|
3.1
|
25.1
|
1.0
|
CB
|
G:DCY1004
|
3.3
|
38.7
|
1.0
|
CB
|
B:HIS122
|
3.4
|
24.2
|
1.0
|
ZN
|
B:ZN302
|
3.8
|
22.9
|
1.0
|
OD1
|
B:ASP124
|
4.1
|
26.7
|
1.0
|
SG
|
B:CYS208
|
4.1
|
32.4
|
1.0
|
CG
|
B:HIS189
|
4.1
|
26.8
|
1.0
|
ND1
|
B:HIS120
|
4.1
|
25.6
|
1.0
|
ND1
|
B:HIS189
|
4.2
|
28.0
|
1.0
|
CG
|
B:HIS120
|
4.2
|
25.8
|
1.0
|
NE2
|
B:HIS122
|
4.2
|
27.2
|
1.0
|
CD2
|
B:HIS122
|
4.2
|
29.1
|
1.0
|
CB
|
B:CYS208
|
4.2
|
30.3
|
1.0
|
O
|
B:HOH498
|
4.4
|
32.6
|
1.0
|
CG2
|
B:THR190
|
4.6
|
27.6
|
1.0
|
OD2
|
B:ASP124
|
4.6
|
30.3
|
1.0
|
CA
|
G:DCY1004
|
4.7
|
39.0
|
1.0
|
CG
|
B:ASP124
|
4.8
|
31.6
|
1.0
|
CA
|
B:HIS122
|
4.9
|
24.5
|
1.0
|
O
|
B:HOH412
|
5.0
|
35.4
|
1.0
|
|
Zinc binding site 5 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 5 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 5 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn302
b:22.9
occ:1.00
|
OD2
|
B:ASP124
|
2.0
|
30.3
|
1.0
|
NE2
|
B:HIS250
|
2.2
|
33.2
|
1.0
|
SG
|
G:DCY1004
|
2.3
|
35.9
|
1.0
|
SG
|
B:CYS208
|
2.3
|
32.4
|
1.0
|
O
|
B:HOH498
|
2.5
|
32.6
|
1.0
|
CG
|
B:ASP124
|
3.1
|
31.6
|
1.0
|
CD2
|
B:HIS250
|
3.1
|
30.3
|
1.0
|
CE1
|
B:HIS250
|
3.2
|
31.4
|
1.0
|
CB
|
B:CYS208
|
3.4
|
30.3
|
1.0
|
CB
|
G:DCY1004
|
3.5
|
38.7
|
1.0
|
OD1
|
B:ASP124
|
3.6
|
26.7
|
1.0
|
ZN
|
B:ZN301
|
3.8
|
28.9
|
1.0
|
CA
|
G:DCY1004
|
3.9
|
39.0
|
1.0
|
CD
|
G:PRO1005
|
4.0
|
45.0
|
1.0
|
ND1
|
B:HIS250
|
4.3
|
33.0
|
1.0
|
CG
|
B:HIS250
|
4.3
|
32.1
|
1.0
|
N
|
G:PRO1005
|
4.3
|
43.1
|
1.0
|
CB
|
B:SER249
|
4.3
|
27.7
|
1.0
|
C
|
G:DCY1004
|
4.3
|
44.4
|
1.0
|
CB
|
B:ASP124
|
4.4
|
30.3
|
1.0
|
NE2
|
B:HIS189
|
4.4
|
27.5
|
1.0
|
CA
|
B:CYS208
|
4.5
|
29.2
|
1.0
|
CE1
|
B:HIS189
|
4.6
|
27.2
|
1.0
|
CE1
|
B:HIS120
|
4.6
|
26.4
|
1.0
|
NE2
|
B:HIS120
|
4.7
|
25.1
|
1.0
|
OG
|
B:SER249
|
4.7
|
28.7
|
1.0
|
|
Zinc binding site 6 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 6 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 6 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn303
b:21.1
occ:1.00
|
OD2
|
B:ASP223
|
2.2
|
37.9
|
1.0
|
OE2
|
C:GLU227
|
2.2
|
41.9
|
1.0
|
OE2
|
B:GLU152
|
2.3
|
26.1
|
1.0
|
O
|
B:HOH508
|
2.3
|
23.3
|
1.0
|
OE1
|
B:GLU152
|
2.4
|
27.9
|
1.0
|
OE1
|
C:GLU227
|
2.4
|
38.6
|
1.0
|
CD
|
C:GLU227
|
2.6
|
37.2
|
1.0
|
CD
|
B:GLU152
|
2.7
|
24.1
|
1.0
|
OD1
|
B:ASP223
|
2.8
|
47.2
|
1.0
|
CG
|
B:ASP223
|
2.8
|
41.6
|
1.0
|
O
|
B:HOH463
|
4.1
|
33.9
|
1.0
|
CG
|
C:GLU227
|
4.2
|
39.1
|
1.0
|
NE2
|
B:HIS122
|
4.2
|
27.2
|
1.0
|
CG
|
B:GLU152
|
4.2
|
25.4
|
1.0
|
CB
|
B:ASP223
|
4.3
|
39.8
|
1.0
|
NE2
|
C:HIS228
|
4.4
|
36.0
|
1.0
|
O
|
B:HOH431
|
4.5
|
36.5
|
1.0
|
O
|
G:HOH1102
|
4.5
|
52.4
|
1.0
|
CE1
|
C:HIS228
|
4.6
|
37.8
|
1.0
|
CD2
|
B:HIS122
|
4.7
|
29.1
|
1.0
|
O
|
C:HOH457
|
4.8
|
38.0
|
1.0
|
|
Zinc binding site 7 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 7 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 7 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Zn304
b:36.1
occ:1.00
|
OE2
|
B:GLU227
|
2.0
|
46.0
|
1.0
|
O
|
C:HOH460
|
2.4
|
34.9
|
1.0
|
OD2
|
C:ASP223
|
2.4
|
49.4
|
1.0
|
OE2
|
C:GLU152
|
2.4
|
42.5
|
1.0
|
OE1
|
C:GLU152
|
2.5
|
45.8
|
1.0
|
OE1
|
B:GLU227
|
2.6
|
52.1
|
1.0
|
CD
|
B:GLU227
|
2.6
|
49.3
|
1.0
|
CD
|
C:GLU152
|
2.7
|
46.9
|
1.0
|
OD1
|
C:ASP223
|
2.9
|
51.1
|
1.0
|
CG
|
C:ASP223
|
3.0
|
51.6
|
1.0
|
NE2
|
C:HIS122
|
4.0
|
30.5
|
1.0
|
CG
|
B:GLU227
|
4.1
|
42.4
|
1.0
|
CG
|
C:GLU152
|
4.3
|
42.2
|
1.0
|
O
|
C:HOH429
|
4.3
|
36.5
|
1.0
|
NE2
|
B:HIS228
|
4.4
|
37.8
|
1.0
|
CE1
|
B:HIS228
|
4.5
|
38.2
|
1.0
|
CB
|
C:ASP223
|
4.5
|
46.6
|
1.0
|
CD2
|
C:HIS122
|
4.6
|
32.3
|
1.0
|
CD
|
H:DAR1002
|
4.8
|
49.5
|
1.0
|
O
|
H:HOH1101
|
4.8
|
24.3
|
0.5
|
CB
|
B:GLU227
|
4.9
|
37.8
|
1.0
|
O
|
B:HOH475
|
4.9
|
43.4
|
1.0
|
|
Zinc binding site 8 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 8 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 8 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn301
b:34.5
occ:1.00
|
ND1
|
C:HIS122
|
2.1
|
35.8
|
1.0
|
NE2
|
C:HIS189
|
2.1
|
31.2
|
1.0
|
NE2
|
C:HIS120
|
2.1
|
30.2
|
1.0
|
SG
|
H:DCY1004
|
2.4
|
45.8
|
1.0
|
CD2
|
C:HIS189
|
3.0
|
30.9
|
1.0
|
CE1
|
C:HIS122
|
3.0
|
33.0
|
1.0
|
CD2
|
C:HIS120
|
3.0
|
35.5
|
1.0
|
CE1
|
C:HIS120
|
3.0
|
34.7
|
1.0
|
CG
|
C:HIS122
|
3.1
|
33.8
|
1.0
|
CE1
|
C:HIS189
|
3.1
|
30.1
|
1.0
|
CB
|
H:DCY1004
|
3.3
|
44.3
|
1.0
|
CB
|
C:HIS122
|
3.4
|
34.7
|
1.0
|
ZN
|
C:ZN302
|
3.8
|
30.5
|
1.0
|
OD1
|
C:ASP124
|
4.1
|
35.4
|
1.0
|
SG
|
C:CYS208
|
4.1
|
30.4
|
1.0
|
O
|
C:HOH447
|
4.1
|
53.6
|
1.0
|
ND1
|
C:HIS120
|
4.1
|
36.6
|
1.0
|
NE2
|
C:HIS122
|
4.1
|
30.5
|
1.0
|
CG
|
C:HIS120
|
4.1
|
32.6
|
1.0
|
CG
|
C:HIS189
|
4.2
|
28.9
|
1.0
|
CD2
|
C:HIS122
|
4.2
|
32.3
|
1.0
|
ND1
|
C:HIS189
|
4.2
|
28.6
|
1.0
|
CB
|
C:CYS208
|
4.2
|
32.6
|
1.0
|
CG2
|
C:THR190
|
4.6
|
33.1
|
1.0
|
OD2
|
C:ASP124
|
4.6
|
32.2
|
1.0
|
CA
|
H:DCY1004
|
4.7
|
44.3
|
1.0
|
CG
|
C:ASP124
|
4.8
|
37.3
|
1.0
|
O
|
C:HOH417
|
4.8
|
42.5
|
1.0
|
CA
|
C:HIS122
|
4.9
|
34.4
|
1.0
|
|
Zinc binding site 9 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 9 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 9 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Zn302
b:30.5
occ:1.00
|
OD2
|
C:ASP124
|
1.9
|
32.2
|
1.0
|
NE2
|
C:HIS250
|
2.1
|
37.4
|
1.0
|
SG
|
C:CYS208
|
2.3
|
30.4
|
1.0
|
SG
|
H:DCY1004
|
2.3
|
45.8
|
1.0
|
O
|
C:HOH447
|
2.4
|
53.6
|
1.0
|
CG
|
C:ASP124
|
3.0
|
37.3
|
1.0
|
CE1
|
C:HIS250
|
3.0
|
35.8
|
1.0
|
CD2
|
C:HIS250
|
3.1
|
37.9
|
1.0
|
CB
|
C:CYS208
|
3.4
|
32.6
|
1.0
|
OD1
|
C:ASP124
|
3.5
|
35.4
|
1.0
|
CB
|
H:DCY1004
|
3.5
|
44.3
|
1.0
|
ZN
|
C:ZN301
|
3.8
|
34.5
|
1.0
|
CA
|
H:DCY1004
|
4.0
|
44.3
|
1.0
|
CB
|
C:SER249
|
4.1
|
37.7
|
1.0
|
ND1
|
C:HIS250
|
4.2
|
38.3
|
1.0
|
CD
|
H:PRO1005
|
4.2
|
42.2
|
1.0
|
CG
|
C:HIS250
|
4.2
|
38.2
|
1.0
|
CB
|
C:ASP124
|
4.2
|
35.8
|
1.0
|
NE2
|
C:HIS189
|
4.5
|
31.2
|
1.0
|
CE1
|
C:HIS120
|
4.5
|
34.7
|
1.0
|
N
|
H:PRO1005
|
4.5
|
40.3
|
1.0
|
OG
|
C:SER249
|
4.5
|
37.5
|
1.0
|
C
|
H:DCY1004
|
4.5
|
41.8
|
1.0
|
CA
|
C:CYS208
|
4.6
|
30.0
|
1.0
|
NE2
|
C:HIS120
|
4.6
|
30.2
|
1.0
|
CE1
|
C:HIS189
|
4.8
|
30.1
|
1.0
|
CE
|
C:LYS125
|
4.9
|
37.5
|
1.0
|
|
Zinc binding site 10 out
of 12 in 6xbe
Go back to
Zinc Binding Sites List in 6xbe
Zinc binding site 10 out
of 12 in the Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F
Mono view
Stereo pair view
|
A full contact list of Zinc with other atoms in the Zn binding
site number 10 of Structure of Ndm-1 in Complex with Macrocycle Inhibitor NDM1I-1F within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Zn301
b:33.3
occ:1.00
|
ND1
|
D:HIS122
|
2.0
|
25.8
|
1.0
|
NE2
|
D:HIS189
|
2.1
|
30.7
|
1.0
|
NE2
|
D:HIS120
|
2.1
|
26.6
|
1.0
|
SG
|
I:DCY1004
|
2.5
|
47.7
|
1.0
|
CE1
|
D:HIS122
|
2.9
|
31.0
|
1.0
|
CG
|
D:HIS122
|
3.0
|
28.6
|
1.0
|
CD2
|
D:HIS189
|
3.0
|
29.6
|
1.0
|
CD2
|
D:HIS120
|
3.0
|
26.4
|
1.0
|
CE1
|
D:HIS120
|
3.1
|
27.3
|
1.0
|
CE1
|
D:HIS189
|
3.2
|
31.0
|
1.0
|
CB
|
D:HIS122
|
3.4
|
32.9
|
1.0
|
CB
|
I:DCY1004
|
3.4
|
49.3
|
1.0
|
ZN
|
D:ZN302
|
3.8
|
27.7
|
1.0
|
NE2
|
D:HIS122
|
4.0
|
31.4
|
1.0
|
CD2
|
D:HIS122
|
4.1
|
29.1
|
1.0
|
OD1
|
D:ASP124
|
4.1
|
39.2
|
1.0
|
CG
|
D:HIS120
|
4.2
|
26.7
|
1.0
|
ND1
|
D:HIS120
|
4.2
|
26.7
|
1.0
|
SG
|
D:CYS208
|
4.2
|
38.6
|
1.0
|
CG
|
D:HIS189
|
4.2
|
29.1
|
1.0
|
ND1
|
D:HIS189
|
4.2
|
27.7
|
1.0
|
CB
|
D:CYS208
|
4.3
|
31.2
|
1.0
|
CG2
|
D:THR190
|
4.5
|
29.3
|
1.0
|
OD2
|
D:ASP124
|
4.6
|
35.9
|
1.0
|
O
|
D:HOH477
|
4.7
|
28.9
|
1.0
|
CG
|
D:ASP124
|
4.8
|
37.8
|
1.0
|
CA
|
D:HIS122
|
4.8
|
32.7
|
1.0
|
CA
|
I:DCY1004
|
4.9
|
53.9
|
1.0
|
|
Reference:
V.K.Mulligan,
S.Workman,
T.Sun,
S.Rettie,
X.Li,
L.J.Worrall,
T.W.Craven,
D.T.King,
P.Hosseinzadeh,
A.M.Watkins,
P.D.Renfrew,
S.Guffy,
J.W.Labonte,
R.Moretti,
R.Bonneau,
N.C.J.Strynadka,
D.Baker.
Computationally Designed Peptide Macrocycle Inhibitors of New Delhi Metallo-Beta-Lactamase 1. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 33723038
DOI: 10.1073/PNAS.2012800118
Page generated: Tue Oct 29 10:43:04 2024
|