Fluorine in PDB 6ea4: ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Protein crystallography data
The structure of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor, PDB code: 6ea4
was solved by
Z.Maben,
L.J.Stern,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
29.29 /
2.45
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
75.233,
135.453,
127.283,
90.00,
90.11,
90.00
|
R / Rfree (%)
|
19.3 /
22.9
|
Other elements in 6ea4:
The structure of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
(pdb code 6ea4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor, PDB code: 6ea4:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6ea4
Go back to
Fluorine Binding Sites List in 6ea4
Fluorine binding site 1 out
of 6 in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1003
b:86.3
occ:0.65
|
FAL
|
A:J2G1003
|
0.0
|
86.3
|
0.7
|
CAT
|
A:J2G1003
|
1.4
|
86.2
|
0.7
|
FAX
|
A:J2G1003
|
2.2
|
85.9
|
0.7
|
FAU
|
A:J2G1003
|
2.2
|
87.7
|
0.7
|
CAS
|
A:J2G1003
|
2.4
|
78.8
|
0.7
|
CAK
|
A:J2G1003
|
2.8
|
73.1
|
0.7
|
O
|
A:HOH1420
|
3.1
|
67.3
|
1.0
|
CAR
|
A:J2G1003
|
3.5
|
72.4
|
0.7
|
CAJ
|
A:J2G1003
|
4.2
|
69.1
|
0.7
|
OH
|
A:TYR892
|
4.5
|
65.1
|
1.0
|
CAQ
|
A:J2G1003
|
4.7
|
72.2
|
0.7
|
CAI
|
A:J2G1003
|
4.9
|
74.1
|
0.7
|
O
|
A:HOH1412
|
5.0
|
75.0
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6ea4
Go back to
Fluorine Binding Sites List in 6ea4
Fluorine binding site 2 out
of 6 in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1003
b:87.7
occ:0.65
|
FAU
|
A:J2G1003
|
0.0
|
87.7
|
0.7
|
CAT
|
A:J2G1003
|
1.4
|
86.2
|
0.7
|
FAL
|
A:J2G1003
|
2.2
|
86.3
|
0.7
|
FAX
|
A:J2G1003
|
2.2
|
85.9
|
0.7
|
CAS
|
A:J2G1003
|
2.4
|
78.8
|
0.7
|
CE
|
A:MET896
|
2.9
|
61.7
|
0.5
|
OH
|
A:TYR892
|
3.0
|
65.1
|
1.0
|
CAK
|
A:J2G1003
|
3.1
|
73.1
|
0.7
|
CAR
|
A:J2G1003
|
3.3
|
72.4
|
0.7
|
SD
|
A:MET896
|
3.6
|
60.2
|
0.5
|
CZ
|
A:TYR892
|
3.9
|
60.3
|
1.0
|
CE2
|
A:TYR892
|
4.0
|
55.9
|
1.0
|
SD
|
A:MET896
|
4.2
|
52.9
|
0.5
|
CG
|
A:MET896
|
4.3
|
49.9
|
0.5
|
CAJ
|
A:J2G1003
|
4.3
|
69.1
|
0.7
|
O
|
A:HOH1392
|
4.4
|
81.0
|
1.0
|
O
|
A:HOH1385
|
4.4
|
68.4
|
1.0
|
CG
|
A:MET896
|
4.4
|
51.2
|
0.5
|
CAQ
|
A:J2G1003
|
4.5
|
72.2
|
0.7
|
CAI
|
A:J2G1003
|
4.9
|
74.1
|
0.7
|
O
|
A:HOH1420
|
5.0
|
67.3
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6ea4
Go back to
Fluorine Binding Sites List in 6ea4
Fluorine binding site 3 out
of 6 in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1003
b:85.9
occ:0.65
|
FAX
|
A:J2G1003
|
0.0
|
85.9
|
0.7
|
CAT
|
A:J2G1003
|
1.4
|
86.2
|
0.7
|
FAL
|
A:J2G1003
|
2.2
|
86.3
|
0.7
|
FAU
|
A:J2G1003
|
2.2
|
87.7
|
0.7
|
CAS
|
A:J2G1003
|
2.4
|
78.8
|
0.7
|
CAR
|
A:J2G1003
|
2.7
|
72.4
|
0.7
|
CAK
|
A:J2G1003
|
3.6
|
73.1
|
0.7
|
O
|
A:HOH1392
|
3.7
|
81.0
|
1.0
|
CE
|
A:MET896
|
4.0
|
61.7
|
0.5
|
CAQ
|
A:J2G1003
|
4.1
|
72.2
|
0.7
|
O
|
A:HOH1420
|
4.2
|
67.3
|
1.0
|
SD
|
A:MET896
|
4.4
|
60.2
|
0.5
|
CBE
|
A:J2G1003
|
4.5
|
64.4
|
0.7
|
CB
|
A:ALA857
|
4.5
|
38.9
|
1.0
|
CAJ
|
A:J2G1003
|
4.8
|
69.1
|
0.7
|
O
|
A:HOH1385
|
4.8
|
68.4
|
1.0
|
CAI
|
A:J2G1003
|
5.0
|
74.1
|
0.7
|
NAZ
|
A:J2G1003
|
5.0
|
67.7
|
0.7
|
CBD
|
A:J2G1003
|
5.0
|
70.2
|
0.7
|
|
Fluorine binding site 4 out
of 6 in 6ea4
Go back to
Fluorine Binding Sites List in 6ea4
Fluorine binding site 4 out
of 6 in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1003
b:83.3
occ:0.51
|
FAL
|
B:J2G1003
|
0.0
|
83.3
|
0.5
|
CAT
|
B:J2G1003
|
1.4
|
82.4
|
0.5
|
FAX
|
B:J2G1003
|
2.2
|
83.8
|
0.5
|
FAU
|
B:J2G1003
|
2.2
|
85.9
|
0.5
|
CAS
|
B:J2G1003
|
2.4
|
73.2
|
0.5
|
CAK
|
B:J2G1003
|
2.8
|
70.4
|
0.5
|
CAR
|
B:J2G1003
|
3.6
|
69.6
|
0.5
|
CAJ
|
B:J2G1003
|
4.1
|
71.0
|
0.5
|
OH
|
B:TYR892
|
4.5
|
90.4
|
1.0
|
CAQ
|
B:J2G1003
|
4.7
|
69.3
|
0.5
|
SD
|
B:MET896
|
4.8
|
71.7
|
0.4
|
CAI
|
B:J2G1003
|
4.9
|
73.0
|
0.5
|
|
Fluorine binding site 5 out
of 6 in 6ea4
Go back to
Fluorine Binding Sites List in 6ea4
Fluorine binding site 5 out
of 6 in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1003
b:85.9
occ:0.51
|
FAU
|
B:J2G1003
|
0.0
|
85.9
|
0.5
|
CAT
|
B:J2G1003
|
1.4
|
82.4
|
0.5
|
FAX
|
B:J2G1003
|
2.2
|
83.8
|
0.5
|
FAL
|
B:J2G1003
|
2.2
|
83.3
|
0.5
|
CAS
|
B:J2G1003
|
2.4
|
73.2
|
0.5
|
SD
|
B:MET896
|
3.1
|
71.7
|
0.4
|
CAK
|
B:J2G1003
|
3.2
|
70.4
|
0.5
|
CAR
|
B:J2G1003
|
3.2
|
69.6
|
0.5
|
OH
|
B:TYR892
|
3.3
|
90.4
|
1.0
|
CE2
|
B:TYR892
|
3.7
|
83.7
|
1.0
|
CE
|
B:MET896
|
3.7
|
73.6
|
0.4
|
CZ
|
B:TYR892
|
3.9
|
87.8
|
1.0
|
CG
|
B:MET896
|
4.1
|
75.0
|
0.6
|
CAJ
|
B:J2G1003
|
4.4
|
71.0
|
0.5
|
CAQ
|
B:J2G1003
|
4.5
|
69.3
|
0.5
|
SD
|
B:MET896
|
4.5
|
79.6
|
0.6
|
CG
|
B:MET896
|
4.6
|
70.7
|
0.4
|
CD2
|
B:TYR892
|
4.9
|
81.7
|
1.0
|
CAI
|
B:J2G1003
|
4.9
|
73.0
|
0.5
|
O
|
B:HOH1182
|
5.0
|
63.2
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6ea4
Go back to
Fluorine Binding Sites List in 6ea4
Fluorine binding site 6 out
of 6 in the ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of ERAP2 Bound to Aryl Sulfonamide Uncompetitive Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F1003
b:83.8
occ:0.51
|
FAX
|
B:J2G1003
|
0.0
|
83.8
|
0.5
|
CAT
|
B:J2G1003
|
1.4
|
82.4
|
0.5
|
FAU
|
B:J2G1003
|
2.2
|
85.9
|
0.5
|
FAL
|
B:J2G1003
|
2.2
|
83.3
|
0.5
|
CAS
|
B:J2G1003
|
2.4
|
73.2
|
0.5
|
CAR
|
B:J2G1003
|
2.7
|
69.6
|
0.5
|
CAK
|
B:J2G1003
|
3.6
|
70.4
|
0.5
|
CAQ
|
B:J2G1003
|
4.1
|
69.3
|
0.5
|
SD
|
B:MET896
|
4.1
|
71.7
|
0.4
|
CE
|
B:MET896
|
4.5
|
73.6
|
0.4
|
CBE
|
B:J2G1003
|
4.6
|
58.7
|
0.5
|
CAJ
|
B:J2G1003
|
4.7
|
71.0
|
0.5
|
CB
|
B:ALA857
|
4.7
|
50.0
|
1.0
|
CAI
|
B:J2G1003
|
4.9
|
73.0
|
0.5
|
NAZ
|
B:J2G1003
|
5.0
|
63.4
|
0.5
|
|
Reference:
Z.Maben,
L.J.Stern.
Crystal Structure of Human Er Aminopeptidase 1 Bound to Aryl Sulfonamide Inhibitor. To Be Published.
Page generated: Thu Aug 1 19:26:15 2024
|