Manganese in PDB 6zbn: Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Enzymatic activity of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
All present enzymatic activity of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4):
1.14.11.29;
Protein crystallography data
The structure of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4), PDB code: 6zbn
was solved by
W.D.Figg Jr,
M.A.Mcdonough,
Y.Nakashima,
C.J.Schofield,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
19.97 /
2.01
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
77.062,
75.472,
127.555,
90,
95.04,
90
|
R / Rfree (%)
|
20.5 /
23
|
Manganese Binding Sites:
The binding sites of Manganese atom in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
(pdb code 6zbn). This binding sites where shown within
5.0 Angstroms radius around Manganese atom.
In total 6 binding sites of Manganese where determined in the
Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4), PDB code: 6zbn:
Jump to Manganese binding site number:
1;
2;
3;
4;
5;
6;
Manganese binding site 1 out
of 6 in 6zbn
Go back to
Manganese Binding Sites List in 6zbn
Manganese binding site 1 out
of 6 in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 1 of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mn502
b:40.4
occ:1.00
|
N10
|
A:QEE501
|
2.1
|
44.1
|
1.0
|
OD1
|
A:ASP315
|
2.2
|
42.0
|
1.0
|
NE2
|
A:HIS374
|
2.2
|
37.3
|
1.0
|
N13
|
A:QEE501
|
2.2
|
46.1
|
1.0
|
NE2
|
A:HIS313
|
2.3
|
41.1
|
1.0
|
O
|
A:HOH616
|
2.4
|
40.2
|
1.0
|
N12
|
A:QEE501
|
2.9
|
41.0
|
1.0
|
C11
|
A:QEE501
|
2.9
|
51.2
|
1.0
|
CE1
|
A:HIS374
|
3.0
|
40.4
|
1.0
|
HE1
|
A:HIS374
|
3.0
|
48.7
|
1.0
|
CE1
|
A:HIS313
|
3.1
|
42.0
|
1.0
|
CG
|
A:ASP315
|
3.1
|
44.7
|
1.0
|
C09
|
A:QEE501
|
3.1
|
48.4
|
1.0
|
HE1
|
A:HIS313
|
3.1
|
50.7
|
1.0
|
H091
|
A:QEE501
|
3.2
|
58.4
|
1.0
|
CD2
|
A:HIS374
|
3.3
|
42.8
|
1.0
|
OD2
|
A:ASP315
|
3.4
|
41.0
|
1.0
|
CD2
|
A:HIS313
|
3.4
|
44.8
|
1.0
|
C14
|
A:QEE501
|
3.4
|
43.5
|
1.0
|
HD2
|
A:HIS374
|
3.6
|
51.6
|
1.0
|
HD2
|
A:HIS313
|
3.6
|
54.1
|
1.0
|
H141
|
A:QEE501
|
3.8
|
52.5
|
1.0
|
O
|
A:HOH647
|
4.0
|
42.1
|
1.0
|
C21
|
A:QEE501
|
4.2
|
47.5
|
1.0
|
ND1
|
A:HIS374
|
4.2
|
37.4
|
1.0
|
ND1
|
A:HIS313
|
4.2
|
44.3
|
1.0
|
C23
|
A:QEE501
|
4.3
|
48.2
|
1.0
|
HZ
|
A:PHE366
|
4.3
|
49.6
|
1.0
|
HA
|
A:ASP315
|
4.3
|
46.0
|
1.0
|
HZ2
|
A:TRP389
|
4.4
|
43.0
|
1.0
|
CG
|
A:HIS374
|
4.4
|
38.3
|
1.0
|
C08
|
A:QEE501
|
4.4
|
40.9
|
1.0
|
CG
|
A:HIS313
|
4.4
|
42.3
|
1.0
|
C15
|
A:QEE501
|
4.4
|
48.5
|
1.0
|
CB
|
A:ASP315
|
4.5
|
41.3
|
1.0
|
CA
|
A:ASP315
|
4.8
|
38.2
|
1.0
|
HG21
|
A:THR325
|
4.8
|
45.8
|
1.0
|
H
|
A:ASP315
|
4.8
|
48.0
|
1.0
|
C24
|
A:QEE501
|
4.9
|
46.9
|
1.0
|
HD1
|
A:HIS374
|
4.9
|
43.4
|
1.0
|
HB3
|
A:ASP315
|
4.9
|
49.9
|
1.0
|
N
|
A:ASP315
|
4.9
|
39.7
|
1.0
|
H231
|
A:QEE501
|
4.9
|
58.1
|
1.0
|
HD1
|
A:HIS313
|
5.0
|
53.4
|
1.0
|
|
Manganese binding site 2 out
of 6 in 6zbn
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Manganese Binding Sites List in 6zbn
Manganese binding site 2 out
of 6 in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 2 of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mn502
b:50.3
occ:1.00
|
OD1
|
B:ASP315
|
2.2
|
46.0
|
1.0
|
N13
|
B:QEE501
|
2.2
|
43.5
|
1.0
|
N10
|
B:QEE501
|
2.2
|
51.6
|
1.0
|
NE2
|
B:HIS374
|
2.2
|
51.7
|
1.0
|
O
|
B:HOH617
|
2.2
|
53.6
|
1.0
|
NE2
|
B:HIS313
|
2.2
|
45.6
|
1.0
|
N12
|
B:QEE501
|
2.9
|
50.5
|
1.0
|
C11
|
B:QEE501
|
2.9
|
51.6
|
1.0
|
CE1
|
B:HIS313
|
3.1
|
46.5
|
1.0
|
CG
|
B:ASP315
|
3.1
|
49.3
|
1.0
|
HE1
|
B:HIS313
|
3.2
|
54.4
|
1.0
|
C09
|
B:QEE501
|
3.2
|
48.9
|
1.0
|
CE1
|
B:HIS374
|
3.2
|
54.6
|
1.0
|
CD2
|
B:HIS374
|
3.2
|
49.3
|
1.0
|
H091
|
B:QEE501
|
3.3
|
59.0
|
1.0
|
CD2
|
B:HIS313
|
3.3
|
48.4
|
1.0
|
HE1
|
B:HIS374
|
3.3
|
65.8
|
1.0
|
C14
|
B:QEE501
|
3.3
|
49.5
|
1.0
|
HD2
|
B:HIS374
|
3.4
|
59.5
|
1.0
|
OD2
|
B:ASP315
|
3.4
|
47.3
|
1.0
|
HD2
|
B:HIS313
|
3.6
|
58.3
|
1.0
|
H141
|
B:QEE501
|
3.7
|
59.6
|
1.0
|
C21
|
B:QEE501
|
4.1
|
48.0
|
1.0
|
O
|
B:HOH623
|
4.1
|
44.5
|
1.0
|
ND1
|
B:HIS313
|
4.2
|
50.7
|
1.0
|
HZ2
|
B:TRP389
|
4.3
|
54.1
|
1.0
|
C23
|
B:QEE501
|
4.3
|
51.8
|
1.0
|
ND1
|
B:HIS374
|
4.3
|
46.6
|
1.0
|
HA
|
B:ASP315
|
4.3
|
59.5
|
1.0
|
C15
|
B:QEE501
|
4.4
|
47.3
|
1.0
|
CG
|
B:HIS374
|
4.4
|
49.9
|
1.0
|
CG
|
B:HIS313
|
4.4
|
51.0
|
1.0
|
HZ
|
B:PHE366
|
4.4
|
54.1
|
1.0
|
C08
|
B:QEE501
|
4.5
|
49.1
|
1.0
|
CB
|
B:ASP315
|
4.5
|
47.3
|
1.0
|
H
|
B:ASP315
|
4.8
|
54.3
|
1.0
|
CA
|
B:ASP315
|
4.8
|
49.4
|
1.0
|
HG21
|
B:THR325
|
4.8
|
59.2
|
1.0
|
N
|
B:ASP315
|
4.9
|
45.0
|
1.0
|
C24
|
B:QEE501
|
4.9
|
45.5
|
1.0
|
H231
|
B:QEE501
|
4.9
|
62.4
|
1.0
|
HD1
|
B:HIS313
|
5.0
|
61.2
|
1.0
|
HB3
|
B:ASP315
|
5.0
|
57.1
|
1.0
|
|
Manganese binding site 3 out
of 6 in 6zbn
Go back to
Manganese Binding Sites List in 6zbn
Manganese binding site 3 out
of 6 in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 3 of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mn503
b:36.9
occ:1.00
|
N13
|
C:QEE501
|
2.1
|
36.9
|
1.0
|
OD1
|
C:ASP315
|
2.1
|
37.1
|
1.0
|
O
|
C:HOH614
|
2.2
|
36.9
|
1.0
|
NE2
|
C:HIS374
|
2.2
|
37.7
|
1.0
|
N10
|
C:QEE501
|
2.2
|
36.9
|
1.0
|
NE2
|
C:HIS313
|
2.2
|
38.7
|
1.0
|
N12
|
C:QEE501
|
2.8
|
37.3
|
1.0
|
C11
|
C:QEE501
|
2.9
|
36.9
|
1.0
|
CE1
|
C:HIS313
|
3.1
|
42.8
|
1.0
|
CE1
|
C:HIS374
|
3.1
|
49.6
|
1.0
|
CG
|
C:ASP315
|
3.2
|
38.6
|
1.0
|
HE1
|
C:HIS313
|
3.2
|
51.7
|
1.0
|
C09
|
C:QEE501
|
3.2
|
36.9
|
1.0
|
HE1
|
C:HIS374
|
3.2
|
59.8
|
1.0
|
CD2
|
C:HIS374
|
3.3
|
45.2
|
1.0
|
C14
|
C:QEE501
|
3.3
|
38.3
|
1.0
|
CD2
|
C:HIS313
|
3.3
|
45.9
|
1.0
|
H091
|
C:QEE501
|
3.3
|
44.6
|
1.0
|
HD2
|
C:HIS374
|
3.5
|
54.5
|
1.0
|
OD2
|
C:ASP315
|
3.5
|
35.9
|
1.0
|
HD2
|
C:HIS313
|
3.5
|
55.3
|
1.0
|
H141
|
C:QEE501
|
3.6
|
46.2
|
1.0
|
C21
|
C:QEE501
|
4.1
|
43.2
|
1.0
|
H31
|
C:GOL502
|
4.1
|
70.0
|
1.0
|
HZ
|
C:PHE366
|
4.2
|
57.5
|
1.0
|
ND1
|
C:HIS313
|
4.2
|
48.5
|
1.0
|
O
|
C:HOH642
|
4.3
|
36.9
|
1.0
|
ND1
|
C:HIS374
|
4.3
|
47.1
|
1.0
|
HA
|
C:ASP315
|
4.3
|
51.6
|
1.0
|
C23
|
C:QEE501
|
4.3
|
51.3
|
1.0
|
C15
|
C:QEE501
|
4.3
|
36.9
|
1.0
|
HZ2
|
C:TRP389
|
4.3
|
51.5
|
1.0
|
CG
|
C:HIS374
|
4.4
|
46.7
|
1.0
|
CG
|
C:HIS313
|
4.4
|
42.7
|
1.0
|
C08
|
C:QEE501
|
4.5
|
41.6
|
1.0
|
CB
|
C:ASP315
|
4.5
|
40.3
|
1.0
|
CA
|
C:ASP315
|
4.8
|
42.7
|
1.0
|
HG21
|
C:THR325
|
4.8
|
45.6
|
1.0
|
H32
|
C:GOL502
|
4.9
|
70.0
|
1.0
|
H
|
C:ASP315
|
4.9
|
53.2
|
1.0
|
C3
|
C:GOL502
|
4.9
|
58.1
|
1.0
|
H231
|
C:QEE501
|
4.9
|
61.8
|
1.0
|
C24
|
C:QEE501
|
4.9
|
46.4
|
1.0
|
HD1
|
C:HIS313
|
5.0
|
58.5
|
1.0
|
N
|
C:ASP315
|
5.0
|
44.1
|
1.0
|
HD11
|
C:ILE327
|
5.0
|
55.2
|
1.0
|
|
Manganese binding site 4 out
of 6 in 6zbn
Go back to
Manganese Binding Sites List in 6zbn
Manganese binding site 4 out
of 6 in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 4 of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mn502
b:48.6
occ:1.00
|
O
|
D:HOH601
|
2.1
|
48.8
|
1.0
|
OD1
|
D:ASP315
|
2.2
|
47.3
|
1.0
|
N13
|
D:QEE501
|
2.2
|
51.0
|
1.0
|
NE2
|
D:HIS313
|
2.2
|
47.9
|
1.0
|
NE2
|
D:HIS374
|
2.2
|
51.2
|
1.0
|
N10
|
D:QEE501
|
2.2
|
37.2
|
1.0
|
N12
|
D:QEE501
|
2.9
|
48.0
|
1.0
|
C11
|
D:QEE501
|
3.0
|
39.0
|
1.0
|
CE1
|
D:HIS313
|
3.0
|
48.7
|
1.0
|
CE1
|
D:HIS374
|
3.1
|
55.1
|
1.0
|
HE1
|
D:HIS313
|
3.1
|
57.0
|
1.0
|
CG
|
D:ASP315
|
3.2
|
49.8
|
1.0
|
C09
|
D:QEE501
|
3.2
|
47.8
|
1.0
|
CD2
|
D:HIS313
|
3.2
|
48.0
|
1.0
|
CD2
|
D:HIS374
|
3.2
|
52.0
|
1.0
|
HE1
|
D:HIS374
|
3.3
|
66.4
|
1.0
|
H091
|
D:QEE501
|
3.3
|
57.7
|
1.0
|
C14
|
D:QEE501
|
3.3
|
50.4
|
1.0
|
HD2
|
D:HIS374
|
3.4
|
60.9
|
1.0
|
HD2
|
D:HIS313
|
3.4
|
57.9
|
1.0
|
OD2
|
D:ASP315
|
3.5
|
48.2
|
1.0
|
H141
|
D:QEE501
|
3.7
|
60.7
|
1.0
|
C21
|
D:QEE501
|
4.1
|
52.8
|
1.0
|
ND1
|
D:HIS313
|
4.2
|
47.9
|
1.0
|
O
|
D:HOH618
|
4.2
|
46.0
|
1.0
|
ND1
|
D:HIS374
|
4.3
|
50.9
|
1.0
|
HZ2
|
D:TRP389
|
4.3
|
62.6
|
1.0
|
CG
|
D:HIS313
|
4.3
|
46.5
|
1.0
|
C23
|
D:QEE501
|
4.3
|
46.0
|
1.0
|
HA
|
D:ASP315
|
4.3
|
61.7
|
1.0
|
HZ
|
D:PHE366
|
4.3
|
64.9
|
1.0
|
C15
|
D:QEE501
|
4.4
|
56.3
|
1.0
|
CG
|
D:HIS374
|
4.4
|
51.8
|
1.0
|
C08
|
D:QEE501
|
4.5
|
47.3
|
1.0
|
CB
|
D:ASP315
|
4.5
|
50.0
|
1.0
|
CA
|
D:ASP315
|
4.8
|
51.2
|
1.0
|
HG21
|
D:THR325
|
4.8
|
65.7
|
1.0
|
H
|
D:ASP315
|
4.9
|
60.6
|
1.0
|
HD1
|
D:HIS313
|
4.9
|
56.2
|
1.0
|
C24
|
D:QEE501
|
5.0
|
48.3
|
1.0
|
H231
|
D:QEE501
|
5.0
|
55.4
|
1.0
|
N
|
D:ASP315
|
5.0
|
50.2
|
1.0
|
|
Manganese binding site 5 out
of 6 in 6zbn
Go back to
Manganese Binding Sites List in 6zbn
Manganese binding site 5 out
of 6 in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 5 of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Mn502
b:51.1
occ:1.00
|
N13
|
E:QEE501
|
2.1
|
55.6
|
1.0
|
N10
|
E:QEE501
|
2.1
|
54.3
|
1.0
|
NE2
|
E:HIS374
|
2.2
|
56.3
|
1.0
|
OD1
|
E:ASP315
|
2.2
|
57.5
|
1.0
|
NE2
|
E:HIS313
|
2.3
|
57.3
|
1.0
|
O
|
E:HOH601
|
2.3
|
53.3
|
1.0
|
N12
|
E:QEE501
|
2.8
|
50.4
|
1.0
|
C11
|
E:QEE501
|
2.9
|
52.3
|
1.0
|
CE1
|
E:HIS374
|
3.0
|
56.9
|
1.0
|
CE1
|
E:HIS313
|
3.1
|
57.5
|
1.0
|
HE1
|
E:HIS374
|
3.1
|
68.5
|
1.0
|
C09
|
E:QEE501
|
3.1
|
52.1
|
1.0
|
CG
|
E:ASP315
|
3.1
|
58.3
|
1.0
|
HE1
|
E:HIS313
|
3.2
|
67.6
|
1.0
|
CD2
|
E:HIS374
|
3.2
|
56.2
|
1.0
|
H091
|
E:QEE501
|
3.2
|
62.9
|
1.0
|
C14
|
E:QEE501
|
3.3
|
48.5
|
1.0
|
CD2
|
E:HIS313
|
3.3
|
60.4
|
1.0
|
OD2
|
E:ASP315
|
3.4
|
59.9
|
1.0
|
HD2
|
E:HIS374
|
3.5
|
66.0
|
1.0
|
HD2
|
E:HIS313
|
3.6
|
72.8
|
1.0
|
H141
|
E:QEE501
|
3.7
|
58.5
|
1.0
|
C21
|
E:QEE501
|
4.1
|
48.1
|
1.0
|
ND1
|
E:HIS374
|
4.2
|
55.8
|
1.0
|
O
|
E:HOH614
|
4.2
|
56.5
|
1.0
|
C23
|
E:QEE501
|
4.2
|
49.2
|
1.0
|
ND1
|
E:HIS313
|
4.3
|
56.7
|
1.0
|
HZ2
|
E:TRP389
|
4.3
|
71.8
|
1.0
|
CG
|
E:HIS374
|
4.3
|
55.9
|
1.0
|
C15
|
E:QEE501
|
4.3
|
56.3
|
1.0
|
HZ
|
E:PHE366
|
4.4
|
75.7
|
1.0
|
HA
|
E:ASP315
|
4.4
|
72.0
|
1.0
|
CG
|
E:HIS313
|
4.4
|
55.9
|
1.0
|
C08
|
E:QEE501
|
4.4
|
47.4
|
1.0
|
CB
|
E:ASP315
|
4.5
|
57.1
|
1.0
|
H
|
E:ASP315
|
4.8
|
70.2
|
1.0
|
CA
|
E:ASP315
|
4.9
|
59.8
|
1.0
|
C24
|
E:QEE501
|
4.9
|
52.6
|
1.0
|
H231
|
E:QEE501
|
4.9
|
59.3
|
1.0
|
HG21
|
E:THR325
|
4.9
|
75.9
|
1.0
|
HD1
|
E:HIS374
|
4.9
|
65.6
|
1.0
|
HD11
|
E:ILE327
|
4.9
|
80.4
|
1.0
|
HB3
|
E:ASP315
|
5.0
|
67.1
|
1.0
|
N
|
E:ASP315
|
5.0
|
58.3
|
1.0
|
HD1
|
E:HIS313
|
5.0
|
66.6
|
1.0
|
|
Manganese binding site 6 out
of 6 in 6zbn
Go back to
Manganese Binding Sites List in 6zbn
Manganese binding site 6 out
of 6 in the Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4)
Mono view
Stereo pair view
|
A full contact list of Manganese with other atoms in the Mn binding
site number 6 of Hif Prolyl Hydroxylase 2 (PHD2/EGLN1) in Complex with Tert-Butyl 6-(5- Hydroxy-4-(1H-1,2,3-Triazol-1-Yl)-1H-Pyrazol-1-Yl)Nicotinate (IOX4) within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Mn502
b:65.9
occ:1.00
|
O
|
F:HOH605
|
2.2
|
54.9
|
1.0
|
OD1
|
F:ASP315
|
2.2
|
55.9
|
1.0
|
N13
|
F:QEE501
|
2.2
|
53.6
|
1.0
|
NE2
|
F:HIS374
|
2.2
|
51.8
|
1.0
|
NE2
|
F:HIS313
|
2.2
|
52.7
|
1.0
|
N10
|
F:QEE501
|
2.3
|
57.6
|
1.0
|
N12
|
F:QEE501
|
2.9
|
43.5
|
1.0
|
C11
|
F:QEE501
|
3.0
|
42.8
|
1.0
|
CE1
|
F:HIS313
|
3.0
|
43.0
|
1.0
|
CE1
|
F:HIS374
|
3.1
|
42.8
|
1.0
|
HE1
|
F:HIS313
|
3.1
|
50.2
|
1.0
|
CG
|
F:ASP315
|
3.2
|
50.9
|
1.0
|
HE1
|
F:HIS374
|
3.2
|
50.0
|
1.0
|
CD2
|
F:HIS374
|
3.2
|
45.3
|
1.0
|
C09
|
F:QEE501
|
3.2
|
50.5
|
1.0
|
CD2
|
F:HIS313
|
3.3
|
43.4
|
1.0
|
H091
|
F:QEE501
|
3.3
|
60.9
|
1.0
|
C14
|
F:QEE501
|
3.4
|
43.1
|
1.0
|
HD2
|
F:HIS374
|
3.4
|
54.6
|
1.0
|
OD2
|
F:ASP315
|
3.5
|
55.2
|
1.0
|
HD2
|
F:HIS313
|
3.6
|
50.6
|
1.0
|
H141
|
F:QEE501
|
3.7
|
52.0
|
1.0
|
C21
|
F:QEE501
|
4.2
|
52.1
|
1.0
|
ND1
|
F:HIS313
|
4.2
|
49.6
|
1.0
|
ND1
|
F:HIS374
|
4.2
|
48.3
|
1.0
|
O
|
F:HOH616
|
4.2
|
55.0
|
1.0
|
HZ
|
F:PHE366
|
4.3
|
57.5
|
1.0
|
HA
|
F:ASP315
|
4.3
|
63.0
|
1.0
|
CG
|
F:HIS374
|
4.3
|
48.5
|
1.0
|
CG
|
F:HIS313
|
4.3
|
43.9
|
1.0
|
C23
|
F:QEE501
|
4.4
|
51.6
|
1.0
|
C15
|
F:QEE501
|
4.4
|
48.0
|
1.0
|
HZ2
|
F:TRP389
|
4.4
|
65.9
|
1.0
|
C08
|
F:QEE501
|
4.5
|
53.2
|
1.0
|
CB
|
F:ASP315
|
4.5
|
52.5
|
1.0
|
HG21
|
F:THR325
|
4.8
|
65.4
|
1.0
|
CA
|
F:ASP315
|
4.8
|
52.3
|
1.0
|
H
|
F:ASP315
|
4.8
|
57.9
|
1.0
|
HD1
|
F:HIS313
|
4.9
|
59.9
|
1.0
|
N
|
F:ASP315
|
5.0
|
48.0
|
1.0
|
HD11
|
F:ILE327
|
5.0
|
58.7
|
1.0
|
C24
|
F:QEE501
|
5.0
|
50.5
|
1.0
|
HD1
|
F:HIS374
|
5.0
|
58.2
|
1.0
|
|
Reference:
W.D.Figg Jr,
Y.Nakashima,
M.A.Mcdonough,
J.P.Holt-Martyn,
A.Krajnc,
C.J.Schofield.
Co-Crystal Structure of PHD2 with Molidustat and IOX4 Chemmedchem 2021.
ISSN: ESSN 1860-7187
DOI: 10.1002/CMDC.202100133
Page generated: Sun Oct 6 07:58:12 2024
|