Fluorine in PDB 4v0s: Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative:
4.2.1.10;
Protein crystallography data
The structure of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative, PDB code: 4v0s
was solved by
J.M.Otero,
A.L.Llamas-Saiz,
C.Santiago,
H.Lamb,
A.R.Hawkins,
M.Maneiro,
A.Peon,
C.Gonzalez-Bello,
M.J.Van Raaij,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
53.71 /
1.55
|
Space group
|
P 2 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
38.848,
65.187,
94.755,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
13.5 /
18.9
|
Other elements in 4v0s:
The structure of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
20;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
(pdb code 4v0s). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 20 binding sites of Fluorine where determined in the
Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative, PDB code: 4v0s:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 1 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1147
b:20.7
occ:1.00
|
FAK
|
A:2HN1147
|
0.0
|
20.7
|
1.0
|
CAT
|
A:2HN1147
|
1.3
|
16.2
|
1.0
|
CAR
|
A:2HN1147
|
2.3
|
18.6
|
1.0
|
CAU
|
A:2HN1147
|
2.4
|
16.4
|
1.0
|
FAI
|
A:2HN1147
|
2.7
|
23.7
|
1.0
|
CAL
|
A:2HN1147
|
2.8
|
14.2
|
1.0
|
CAX
|
A:2HN1147
|
3.3
|
13.7
|
1.0
|
CD1
|
A:ILE102
|
3.6
|
20.7
|
1.0
|
CAP
|
A:2HN1147
|
3.6
|
17.8
|
1.0
|
CAS
|
A:2HN1147
|
3.6
|
18.2
|
1.0
|
CD1
|
A:LEU13
|
3.6
|
21.4
|
1.0
|
CD1
|
A:LEU16
|
3.9
|
18.2
|
1.0
|
CD1
|
A:TYR24
|
3.9
|
18.2
|
1.0
|
CG
|
A:TYR24
|
3.9
|
17.2
|
1.0
|
OAC
|
A:2HN1147
|
4.0
|
12.6
|
1.0
|
CB
|
A:TYR24
|
4.0
|
15.1
|
1.0
|
CAQ
|
A:2HN1147
|
4.1
|
20.5
|
1.0
|
CAN
|
A:2HN1147
|
4.1
|
15.4
|
1.0
|
CD2
|
A:LEU13
|
4.3
|
22.8
|
1.0
|
CAY
|
A:2HN1147
|
4.4
|
12.8
|
1.0
|
CB
|
A:ILE102
|
4.4
|
14.1
|
1.0
|
CAO
|
A:2HN1147
|
4.4
|
14.8
|
1.0
|
CE1
|
A:TYR24
|
4.5
|
17.7
|
1.0
|
CG1
|
A:ILE102
|
4.5
|
16.8
|
1.0
|
CD2
|
A:TYR24
|
4.5
|
19.5
|
1.0
|
OAA
|
A:2HN1147
|
4.6
|
16.1
|
1.0
|
CG
|
A:LEU13
|
4.6
|
18.3
|
1.0
|
OAB
|
A:2HN1147
|
4.6
|
19.5
|
1.0
|
FAG
|
A:2HN1147
|
4.7
|
23.0
|
1.0
|
FAJ
|
A:2HN1147
|
4.8
|
23.5
|
1.0
|
CG2
|
A:ILE102
|
4.8
|
15.2
|
1.0
|
|
Fluorine binding site 2 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 2 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1147
b:23.7
occ:1.00
|
FAI
|
A:2HN1147
|
0.0
|
23.7
|
1.0
|
CAR
|
A:2HN1147
|
1.3
|
18.6
|
1.0
|
CAT
|
A:2HN1147
|
2.3
|
16.2
|
1.0
|
CAP
|
A:2HN1147
|
2.3
|
17.8
|
1.0
|
FAG
|
A:2HN1147
|
2.7
|
23.0
|
1.0
|
FAK
|
A:2HN1147
|
2.7
|
20.7
|
1.0
|
CD1
|
A:LEU16
|
3.2
|
18.2
|
1.0
|
CA
|
A:LEU16
|
3.2
|
14.4
|
1.0
|
CB
|
A:LEU16
|
3.5
|
14.5
|
1.0
|
N
|
A:LEU16
|
3.5
|
15.6
|
1.0
|
CAU
|
A:2HN1147
|
3.6
|
16.4
|
1.0
|
CAQ
|
A:2HN1147
|
3.6
|
20.5
|
1.0
|
O
|
A:ASN12
|
3.8
|
19.0
|
1.0
|
CG
|
A:LEU16
|
4.0
|
15.9
|
1.0
|
CAS
|
A:2HN1147
|
4.1
|
18.2
|
1.0
|
C
|
A:ARG15
|
4.2
|
14.6
|
1.0
|
CA
|
A:LEU13
|
4.3
|
14.3
|
1.0
|
O
|
A:HOH2013
|
4.3
|
15.3
|
1.0
|
CB
|
A:TYR24
|
4.3
|
15.1
|
1.0
|
CD1
|
A:LEU13
|
4.4
|
21.4
|
1.0
|
O
|
A:ARG15
|
4.4
|
14.4
|
1.0
|
CG
|
A:TYR24
|
4.5
|
17.2
|
1.0
|
CD2
|
A:TYR24
|
4.5
|
19.5
|
1.0
|
C
|
A:ASN12
|
4.5
|
15.8
|
1.0
|
C
|
A:LEU16
|
4.6
|
14.5
|
1.0
|
O
|
A:LEU13
|
4.6
|
16.7
|
1.0
|
FAH
|
A:2HN1147
|
4.7
|
32.2
|
1.0
|
C
|
A:LEU13
|
4.7
|
14.4
|
1.0
|
N
|
A:GLY17
|
4.8
|
14.0
|
1.0
|
CAL
|
A:2HN1147
|
4.8
|
14.2
|
1.0
|
N
|
A:LEU13
|
4.8
|
15.1
|
1.0
|
|
Fluorine binding site 3 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 3 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1147
b:23.0
occ:1.00
|
FAG
|
A:2HN1147
|
0.0
|
23.0
|
1.0
|
CAP
|
A:2HN1147
|
1.3
|
17.8
|
1.0
|
CAR
|
A:2HN1147
|
2.3
|
18.6
|
1.0
|
CAQ
|
A:2HN1147
|
2.4
|
20.5
|
1.0
|
FAI
|
A:2HN1147
|
2.7
|
23.7
|
1.0
|
FAH
|
A:2HN1147
|
2.8
|
32.2
|
1.0
|
O
|
A:ASN12
|
3.2
|
19.0
|
1.0
|
CB
|
A:ARG19
|
3.6
|
15.2
|
1.0
|
CAT
|
A:2HN1147
|
3.6
|
16.2
|
1.0
|
CAS
|
A:2HN1147
|
3.6
|
18.2
|
1.0
|
CB
|
A:ARG15
|
3.7
|
20.8
|
1.0
|
CG
|
A:ARG19
|
3.7
|
20.0
|
1.0
|
CD
|
A:ARG19
|
3.9
|
24.0
|
1.0
|
C
|
A:ARG15
|
3.9
|
14.6
|
1.0
|
O
|
A:ARG15
|
3.9
|
14.4
|
1.0
|
N
|
A:LEU16
|
4.1
|
15.6
|
1.0
|
CAU
|
A:2HN1147
|
4.1
|
16.4
|
1.0
|
C
|
A:ASN12
|
4.2
|
15.8
|
1.0
|
O
|
A:ARG19
|
4.2
|
18.7
|
1.0
|
CA
|
A:ARG15
|
4.3
|
16.6
|
1.0
|
CA
|
A:LEU16
|
4.5
|
14.4
|
1.0
|
NE
|
A:ARG19
|
4.5
|
32.5
|
1.0
|
CB
|
A:ASN12
|
4.5
|
19.6
|
1.0
|
CD2
|
A:TYR24
|
4.6
|
19.5
|
1.0
|
CA
|
A:ARG19
|
4.6
|
15.9
|
1.0
|
FAK
|
A:2HN1147
|
4.7
|
20.7
|
1.0
|
C
|
A:ARG19
|
4.7
|
15.1
|
1.0
|
FAJ
|
A:2HN1147
|
4.8
|
23.5
|
1.0
|
N
|
A:ARG15
|
4.8
|
17.8
|
1.0
|
CG
|
A:ARG15
|
4.8
|
30.2
|
1.0
|
CA
|
A:ASN12
|
4.8
|
17.8
|
1.0
|
CE2
|
A:TYR24
|
4.9
|
21.8
|
1.0
|
N
|
A:ARG19
|
4.9
|
15.4
|
1.0
|
|
Fluorine binding site 4 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 4 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1147
b:32.2
occ:1.00
|
FAH
|
A:2HN1147
|
0.0
|
32.2
|
1.0
|
CAQ
|
A:2HN1147
|
1.4
|
20.5
|
1.0
|
CAP
|
A:2HN1147
|
2.4
|
17.8
|
1.0
|
CAS
|
A:2HN1147
|
2.4
|
18.2
|
1.0
|
FAG
|
A:2HN1147
|
2.8
|
23.0
|
1.0
|
FAJ
|
A:2HN1147
|
2.8
|
23.5
|
1.0
|
CZ
|
A:ARG19
|
3.1
|
40.3
|
1.0
|
NE
|
A:ARG19
|
3.1
|
32.5
|
1.0
|
NH1
|
A:ARG19
|
3.4
|
51.4
|
1.0
|
CD
|
A:ARG19
|
3.5
|
24.0
|
1.0
|
CAR
|
A:2HN1147
|
3.6
|
18.6
|
1.0
|
NH2
|
A:ARG19
|
3.6
|
52.1
|
1.0
|
CAU
|
A:2HN1147
|
3.7
|
16.4
|
1.0
|
CB
|
A:ASN12
|
4.0
|
19.6
|
1.0
|
CG
|
A:ARG19
|
4.0
|
20.0
|
1.0
|
CAT
|
A:2HN1147
|
4.1
|
16.2
|
1.0
|
CE2
|
A:TYR24
|
4.1
|
21.8
|
1.0
|
CG
|
A:ASN12
|
4.3
|
20.4
|
1.0
|
OE2
|
A:GLU20
|
4.4
|
32.8
|
1.0
|
ND2
|
A:ASN12
|
4.5
|
19.8
|
1.0
|
O
|
A:ASN12
|
4.7
|
19.0
|
1.0
|
CD2
|
A:TYR24
|
4.7
|
19.5
|
1.0
|
CZ
|
A:TYR24
|
4.7
|
21.2
|
1.0
|
FAI
|
A:2HN1147
|
4.7
|
23.7
|
1.0
|
CB
|
A:ARG19
|
4.8
|
15.2
|
1.0
|
OH
|
A:TYR24
|
4.8
|
24.4
|
1.0
|
OD1
|
A:ASN12
|
4.8
|
26.1
|
1.0
|
OAB
|
A:2HN1147
|
4.9
|
19.5
|
1.0
|
CA
|
A:ASN12
|
4.9
|
17.8
|
1.0
|
CAL
|
A:2HN1147
|
5.0
|
14.2
|
1.0
|
|
Fluorine binding site 5 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 5 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1147
b:23.5
occ:1.00
|
FAJ
|
A:2HN1147
|
0.0
|
23.5
|
1.0
|
CAS
|
A:2HN1147
|
1.4
|
18.2
|
1.0
|
CAQ
|
A:2HN1147
|
2.4
|
20.5
|
1.0
|
CAU
|
A:2HN1147
|
2.4
|
16.4
|
1.0
|
FAH
|
A:2HN1147
|
2.8
|
32.2
|
1.0
|
CAL
|
A:2HN1147
|
2.9
|
14.2
|
1.0
|
CAO
|
A:2HN1147
|
3.2
|
14.8
|
1.0
|
CAW
|
A:2HN1147
|
3.2
|
17.5
|
1.0
|
OH
|
A:TYR24
|
3.3
|
24.4
|
1.0
|
OAB
|
A:2HN1147
|
3.4
|
19.5
|
1.0
|
CZ
|
A:TYR24
|
3.5
|
21.2
|
1.0
|
CAP
|
A:2HN1147
|
3.6
|
17.8
|
1.0
|
CAT
|
A:2HN1147
|
3.6
|
16.2
|
1.0
|
CAX
|
A:2HN1147
|
3.7
|
13.7
|
1.0
|
OAE
|
A:2HN1147
|
3.8
|
21.4
|
1.0
|
CE2
|
A:TYR24
|
3.9
|
21.8
|
1.0
|
CE1
|
A:TYR24
|
4.1
|
17.7
|
1.0
|
CAR
|
A:2HN1147
|
4.1
|
18.6
|
1.0
|
ND2
|
A:ASN12
|
4.2
|
19.8
|
1.0
|
CB
|
A:ASN12
|
4.5
|
19.6
|
1.0
|
CAV
|
A:2HN1147
|
4.6
|
16.3
|
1.0
|
CG
|
A:ASN12
|
4.7
|
20.4
|
1.0
|
CD2
|
A:TYR24
|
4.7
|
19.5
|
1.0
|
FAK
|
A:2HN1147
|
4.8
|
20.7
|
1.0
|
FAG
|
A:2HN1147
|
4.8
|
23.0
|
1.0
|
CAM
|
A:2HN1147
|
4.8
|
14.8
|
1.0
|
CAY
|
A:2HN1147
|
4.8
|
12.8
|
1.0
|
CD1
|
A:TYR24
|
4.9
|
18.2
|
1.0
|
|
Fluorine binding site 6 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 6 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1148
b:16.2
occ:1.00
|
FAK
|
A:2HN1148
|
0.0
|
16.2
|
1.0
|
CAT
|
A:2HN1148
|
1.3
|
13.7
|
1.0
|
CAU
|
A:2HN1148
|
2.3
|
13.1
|
1.0
|
CAR
|
A:2HN1148
|
2.4
|
13.0
|
1.0
|
FAI
|
A:2HN1148
|
2.7
|
15.6
|
1.0
|
CAL
|
A:2HN1148
|
2.8
|
14.4
|
1.0
|
CG
|
A:ARG50
|
3.2
|
13.8
|
1.0
|
CAX
|
A:2HN1148
|
3.2
|
12.6
|
1.0
|
CG1
|
A:VAL48
|
3.5
|
12.5
|
1.0
|
NE1
|
A:TRP61
|
3.5
|
12.3
|
1.0
|
CAS
|
A:2HN1148
|
3.6
|
13.5
|
1.0
|
CAP
|
A:2HN1148
|
3.6
|
13.1
|
1.0
|
CD1
|
A:TRP61
|
3.7
|
11.8
|
1.0
|
OAC
|
A:2HN1148
|
3.8
|
19.5
|
1.0
|
NE
|
A:ARG50
|
3.8
|
15.6
|
1.0
|
CE2
|
A:TRP61
|
3.8
|
12.4
|
1.0
|
CAN
|
A:2HN1148
|
3.9
|
15.1
|
1.0
|
CD
|
A:ARG50
|
4.0
|
15.9
|
1.0
|
CG
|
A:TRP61
|
4.1
|
10.2
|
1.0
|
CAQ
|
A:2HN1148
|
4.1
|
13.4
|
1.0
|
CD2
|
A:TRP61
|
4.2
|
11.0
|
1.0
|
CB
|
A:ARG50
|
4.2
|
12.0
|
1.0
|
CAY
|
A:2HN1148
|
4.2
|
15.2
|
1.0
|
OAA
|
A:2HN1148
|
4.4
|
18.5
|
1.0
|
CAO
|
A:2HN1148
|
4.4
|
13.2
|
1.0
|
CZ2
|
A:TRP61
|
4.5
|
10.9
|
1.0
|
CZ
|
A:ARG50
|
4.6
|
14.4
|
1.0
|
FAG
|
A:2HN1148
|
4.7
|
16.0
|
1.0
|
FAJ
|
A:2HN1148
|
4.7
|
16.4
|
1.0
|
OAB
|
A:2HN1148
|
4.7
|
16.8
|
1.0
|
CB
|
A:VAL48
|
4.8
|
10.8
|
1.0
|
OD1
|
A:ASN6
|
4.9
|
11.6
|
1.0
|
CB
|
A:TRP61
|
4.9
|
10.0
|
1.0
|
NH2
|
A:ARG50
|
5.0
|
17.5
|
1.0
|
|
Fluorine binding site 7 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 7 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1148
b:15.6
occ:1.00
|
FAI
|
A:2HN1148
|
0.0
|
15.6
|
1.0
|
CAR
|
A:2HN1148
|
1.3
|
13.0
|
1.0
|
CAP
|
A:2HN1148
|
2.3
|
13.1
|
1.0
|
CAT
|
A:2HN1148
|
2.4
|
13.7
|
1.0
|
FAK
|
A:2HN1148
|
2.7
|
16.2
|
1.0
|
FAG
|
A:2HN1148
|
2.7
|
16.0
|
1.0
|
CG
|
A:TRP61
|
3.5
|
10.2
|
1.0
|
CB
|
A:TRP61
|
3.5
|
10.0
|
1.0
|
CG1
|
A:ILE8
|
3.5
|
11.9
|
1.0
|
CAQ
|
A:2HN1148
|
3.6
|
13.4
|
1.0
|
CAU
|
A:2HN1148
|
3.6
|
13.1
|
1.0
|
CD1
|
A:ILE8
|
3.7
|
14.4
|
1.0
|
CD2
|
A:TRP61
|
3.8
|
11.0
|
1.0
|
OD1
|
A:ASN6
|
3.9
|
11.6
|
1.0
|
CD1
|
A:TRP61
|
3.9
|
11.8
|
1.0
|
CB
|
A:ASN6
|
4.0
|
9.7
|
1.0
|
CAS
|
A:2HN1148
|
4.1
|
13.5
|
1.0
|
CG
|
A:ASN6
|
4.2
|
10.3
|
1.0
|
CE3
|
A:TRP61
|
4.3
|
12.0
|
1.0
|
CG
|
A:ARG50
|
4.4
|
13.8
|
1.0
|
CE2
|
A:TRP61
|
4.4
|
12.4
|
1.0
|
NE1
|
A:TRP61
|
4.5
|
12.3
|
1.0
|
CA
|
A:TRP61
|
4.6
|
10.5
|
1.0
|
CG1
|
A:VAL48
|
4.6
|
12.5
|
1.0
|
O
|
A:VAL48
|
4.7
|
9.2
|
1.0
|
CB
|
A:ARG50
|
4.7
|
12.0
|
1.0
|
FAH
|
A:2HN1148
|
4.7
|
19.9
|
1.0
|
CA
|
A:ASN6
|
4.9
|
8.1
|
1.0
|
O
|
A:TRP61
|
4.9
|
11.9
|
1.0
|
CAL
|
A:2HN1148
|
4.9
|
14.4
|
1.0
|
CB
|
A:ILE8
|
4.9
|
11.1
|
1.0
|
C
|
A:TRP61
|
4.9
|
10.4
|
1.0
|
|
Fluorine binding site 8 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 8 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1148
b:16.0
occ:1.00
|
FAG
|
A:2HN1148
|
0.0
|
16.0
|
1.0
|
CAP
|
A:2HN1148
|
1.3
|
13.1
|
1.0
|
CAQ
|
A:2HN1148
|
2.3
|
13.4
|
1.0
|
CAR
|
A:2HN1148
|
2.3
|
13.0
|
1.0
|
FAH
|
A:2HN1148
|
2.6
|
19.9
|
1.0
|
FAI
|
A:2HN1148
|
2.7
|
15.6
|
1.0
|
O
|
A:TRP61
|
3.0
|
11.9
|
1.0
|
CG
|
A:ASN6
|
3.1
|
10.3
|
1.0
|
OD1
|
A:ASN6
|
3.2
|
11.6
|
1.0
|
CB
|
A:ASN6
|
3.4
|
9.7
|
1.0
|
ND2
|
A:ASN6
|
3.6
|
11.3
|
1.0
|
CAS
|
A:2HN1148
|
3.6
|
13.5
|
1.0
|
C
|
A:TRP61
|
3.6
|
10.4
|
1.0
|
CAT
|
A:2HN1148
|
3.6
|
13.7
|
1.0
|
CB
|
A:ALA65
|
3.7
|
10.6
|
1.0
|
CB
|
A:TRP61
|
3.8
|
10.0
|
1.0
|
CD1
|
A:ILE8
|
3.9
|
14.4
|
1.0
|
CA
|
A:TRP61
|
4.0
|
10.5
|
1.0
|
CAU
|
A:2HN1148
|
4.1
|
13.1
|
1.0
|
N
|
A:ALA65
|
4.1
|
11.9
|
1.0
|
CA
|
A:ALA65
|
4.4
|
11.1
|
1.0
|
N
|
A:ILE62
|
4.5
|
10.9
|
1.0
|
CG
|
A:TRP61
|
4.6
|
10.2
|
1.0
|
CG1
|
A:ILE8
|
4.6
|
11.9
|
1.0
|
FAJ
|
A:2HN1148
|
4.6
|
16.4
|
1.0
|
FAK
|
A:2HN1148
|
4.7
|
16.2
|
1.0
|
O
|
A:HOH2006
|
4.8
|
14.0
|
1.0
|
CA
|
A:ASN6
|
4.8
|
8.1
|
1.0
|
CA
|
A:ILE62
|
4.9
|
12.2
|
1.0
|
CD1
|
A:TRP61
|
5.0
|
11.8
|
1.0
|
|
Fluorine binding site 9 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 9 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1148
b:19.9
occ:1.00
|
FAH
|
A:2HN1148
|
0.0
|
19.9
|
1.0
|
CAQ
|
A:2HN1148
|
1.3
|
13.4
|
1.0
|
CAP
|
A:2HN1148
|
2.3
|
13.1
|
1.0
|
CAS
|
A:2HN1148
|
2.4
|
13.5
|
1.0
|
FAG
|
A:2HN1148
|
2.6
|
16.0
|
1.0
|
FAJ
|
A:2HN1148
|
2.7
|
16.4
|
1.0
|
N
|
A:ALA65
|
3.3
|
11.9
|
1.0
|
CB
|
A:GLN64
|
3.3
|
11.9
|
1.0
|
CAR
|
A:2HN1148
|
3.6
|
13.0
|
1.0
|
C
|
A:GLN64
|
3.6
|
11.1
|
1.0
|
O
|
A:HOH2006
|
3.6
|
14.0
|
1.0
|
O
|
A:TRP61
|
3.6
|
11.9
|
1.0
|
CAU
|
A:2HN1148
|
3.7
|
13.1
|
1.0
|
OD1
|
A:ASN6
|
3.8
|
11.6
|
1.0
|
CA
|
A:ALA65
|
3.8
|
11.1
|
1.0
|
OE1
|
A:GLU70
|
3.9
|
15.6
|
1.0
|
ND2
|
A:ASN6
|
4.0
|
11.3
|
1.0
|
CG
|
A:ASN6
|
4.0
|
10.3
|
1.0
|
CA
|
A:GLN64
|
4.0
|
13.7
|
1.0
|
O
|
A:GLN64
|
4.1
|
14.9
|
1.0
|
CAT
|
A:2HN1148
|
4.1
|
13.7
|
1.0
|
CB
|
A:ALA65
|
4.1
|
10.6
|
1.0
|
OE1
|
A:GLN64
|
4.5
|
13.8
|
1.0
|
CG
|
A:GLN64
|
4.5
|
14.0
|
1.0
|
CD
|
A:GLN64
|
4.6
|
11.3
|
1.0
|
C
|
A:TRP61
|
4.6
|
10.4
|
1.0
|
FAI
|
A:2HN1148
|
4.7
|
15.6
|
1.0
|
N
|
A:GLN64
|
4.8
|
12.1
|
1.0
|
CAL
|
A:2HN1148
|
4.9
|
14.4
|
1.0
|
CA
|
A:TRP61
|
4.9
|
10.5
|
1.0
|
|
Fluorine binding site 10 out
of 20 in 4v0s
Go back to
Fluorine Binding Sites List in 4v0s
Fluorine binding site 10 out
of 20 in the Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Mycobacterium Tuberculosis Type II Dehydroquinase D88N Mutant Inhibited By A 3-Dehydroquinic Acid Derivative within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1148
b:16.4
occ:1.00
|
FAJ
|
A:2HN1148
|
0.0
|
16.4
|
1.0
|
CAS
|
A:2HN1148
|
1.3
|
13.5
|
1.0
|
CAQ
|
A:2HN1148
|
2.3
|
13.4
|
1.0
|
CAU
|
A:2HN1148
|
2.4
|
13.1
|
1.0
|
FAH
|
A:2HN1148
|
2.7
|
19.9
|
1.0
|
CAL
|
A:2HN1148
|
2.9
|
14.4
|
1.0
|
O
|
A:HOH2006
|
3.3
|
14.0
|
1.0
|
OE1
|
A:GLN64
|
3.3
|
13.8
|
1.0
|
CAO
|
A:2HN1148
|
3.5
|
13.2
|
1.0
|
CAW
|
A:2HN1148
|
3.5
|
13.8
|
1.0
|
CAP
|
A:2HN1148
|
3.6
|
13.1
|
1.0
|
CAT
|
A:2HN1148
|
3.6
|
13.7
|
1.0
|
CAX
|
A:2HN1148
|
3.8
|
12.6
|
1.0
|
O
|
A:HOH2089
|
3.9
|
20.2
|
1.0
|
O
|
A:HOH2004
|
3.9
|
19.6
|
1.0
|
OAB
|
A:2HN1148
|
4.0
|
16.8
|
1.0
|
CD
|
A:GLN64
|
4.0
|
11.3
|
1.0
|
CAR
|
A:2HN1148
|
4.1
|
13.0
|
1.0
|
OAE
|
A:2HN1148
|
4.2
|
13.7
|
1.0
|
CB
|
A:GLN64
|
4.2
|
11.9
|
1.0
|
O
|
A:HOH2058
|
4.5
|
18.3
|
1.0
|
FAG
|
A:2HN1148
|
4.6
|
16.0
|
1.0
|
NE2
|
A:GLN64
|
4.7
|
15.7
|
1.0
|
FAK
|
A:2HN1148
|
4.7
|
16.2
|
1.0
|
CG
|
A:GLN64
|
4.7
|
14.0
|
1.0
|
CAV
|
A:2HN1148
|
4.8
|
14.7
|
1.0
|
OD1
|
A:ASN6
|
4.8
|
11.6
|
1.0
|
CAM
|
A:2HN1148
|
4.9
|
15.2
|
1.0
|
CAY
|
A:2HN1148
|
5.0
|
15.2
|
1.0
|
|
Reference:
M.Maneiro,
J.M.Otero,
A.Peon,
M.J.Van Raaij,
H.Lamb,
A.R.Hawkings,
C.Gonzalez-Bello.
Investigation of the Dehydratation Mechanism Catalyzed By the Type II Dehydroquinase To Be Published.
Page generated: Thu Aug 1 06:17:21 2024
|