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Fluorine in PDB 5o1n: Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound

Enzymatic activity of Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound

All present enzymatic activity of Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound:
1.5.1.8; 1.5.1.9;

Protein crystallography data

The structure of Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound, PDB code: 5o1n was solved by J.Kopec, E.Rembeza, I.A.Pena, C.Strain-Damerell, S.Goubin, R.Sethi, S.Velupillai, R.Talon, P.Collins, T.Krojer, M.Mclaughlin, N.Burgess-Brown, C.Arrowsmith, A.Edwards, C.Bountra, P.Brennan, F.Von Delft, P.Arruda, W.W.Yue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.70 / 2.28
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 89.396, 89.396, 147.893, 90.00, 90.00, 90.00
R / Rfree (%) 26.5 / 28.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound (pdb code 5o1n). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound, PDB code: 5o1n:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5o1n

Go back to Fluorine Binding Sites List in 5o1n
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound


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 Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:66.6
occ:1.00
 F1 A:9H81001 0.0 66.6 1.0
C6 A:9H81001 1.3 66.7 1.0
F3 A:9H81001 2.1 67.7 1.0
F2 A:9H81001 2.1 66.3 1.0
S1 A:9H81001 2.5 65.2 1.0
N2 A:9H81001 2.8 66.5 1.0
O2 A:9H81001 3.2 63.8 1.0
O4 A:PEG1004 3.2 89.5 1.0
CE A:MET870 3.2 57.5 1.0
N A:GLY635 3.6 44.5 1.0
O1 A:9H81001 3.6 65.0 1.0
C5 A:9H81001 3.7 67.2 1.0
CA A:GLY635 3.8 43.9 1.0
SD A:MET870 3.9 57.6 1.0
CD2 A:LEU603 4.1 58.0 1.0
C4 A:PEG1004 4.5 88.5 1.0
C A:GLY634 4.5 45.7 1.0
C3 A:PEG1004 4.8 86.9 1.0
O A:GLY635 4.8 43.4 1.0
C A:GLY635 4.8 43.1 1.0
CD1 A:ILE836 4.9 48.0 1.0
C3 A:9H81001 5.0 67.5 1.0
O A:DMS1002 5.0 73.3 1.0

Fluorine binding site 2 out of 3 in 5o1n

Go back to Fluorine Binding Sites List in 5o1n
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound


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 Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:66.3
occ:1.00
 F2 A:9H81001 0.0 66.3 1.0
C6 A:9H81001 1.3 66.7 1.0
F3 A:9H81001 2.1 67.7 1.0
F1 A:9H81001 2.1 66.6 1.0
S1 A:9H81001 2.5 65.2 1.0
O2 A:9H81001 2.7 63.8 1.0
CE A:MET870 3.1 57.5 1.0
O1 A:9H81001 3.2 65.0 1.0
O A:GLY635 3.3 43.4 1.0
CA A:GLY635 3.3 43.9 1.0
O A:DMS1002 3.4 73.3 1.0
N A:GLY635 3.5 44.5 1.0
OH A:TYR648 3.5 45.9 1.0
C A:GLY635 3.7 43.1 1.0
N2 A:9H81001 3.8 66.5 1.0
NH2 A:ARG726 4.4 46.4 1.0
O4 A:PEG1004 4.5 89.5 1.0
SD A:MET870 4.6 57.6 1.0
NH1 A:ARG726 4.6 47.2 1.0
S A:DMS1002 4.7 73.5 1.0
C A:GLY634 4.8 45.7 1.0
CZ A:TYR648 4.8 46.7 1.0
C5 A:9H81001 4.8 67.2 1.0
CZ A:ARG726 4.9 46.8 1.0
N A:LEU636 4.9 43.0 1.0

Fluorine binding site 3 out of 3 in 5o1n

Go back to Fluorine Binding Sites List in 5o1n
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound


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 Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]- Trifluoromethanesulfonamide Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1001

b:67.7
occ:1.00
 F3 A:9H81001 0.0 67.7 1.0
C6 A:9H81001 1.3 66.7 1.0
F2 A:9H81001 2.1 66.3 1.0
F1 A:9H81001 2.1 66.6 1.0
S1 A:9H81001 2.5 65.2 1.0
O4 A:PEG1004 2.6 89.5 1.0
O1 A:9H81001 2.7 65.0 1.0
O A:DMS1002 3.2 73.3 1.0
N2 A:9H81001 3.4 66.5 1.0
CZ2 A:TRP652 3.6 55.1 1.0
O2 A:9H81001 3.6 63.8 1.0
CE A:MET870 3.7 57.5 1.0
C5 A:9H81001 3.7 67.2 1.0
CH2 A:TRP652 3.8 55.0 1.0
C4 A:PEG1004 3.8 88.5 1.0
S A:DMS1002 4.5 73.5 1.0
SD A:MET870 4.5 57.6 1.0
CE2 A:TRP652 4.7 56.1 1.0
C3 A:PEG1004 4.8 86.9 1.0
CZ3 A:TRP652 5.0 55.6 1.0

Reference:

J.Kopec, W.W.Yue. Crystal Structure of Human Aminoadipate Semialdehyde Synthase, Saccharopine Dehydrogenase Domain with N-[(2S)-2-Pyrrolidinylmethyl]-Trifluoromethanesulfonamide Bound To Be Published.
Page generated: Thu Aug 1 12:09:53 2024

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