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Fluorine in PDB 4tya: An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline

Enzymatic activity of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline

All present enzymatic activity of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline:
2.7.7.48;

Protein crystallography data

The structure of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline, PDB code: 4tya was solved by W.Shui, C.Yang, J.Lin, X.Chen, S.Qin, S.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.34 / 2.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 102.178, 102.156, 251.981, 90.00, 90.00, 90.00
R / Rfree (%) 20.1 / 27

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline (pdb code 4tya). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline, PDB code: 4tya:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 1 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:38.7
occ:1.00
 F01 A:3AE601 0.0 38.7 1.0
C07 A:3AE601 1.3 38.6 1.0
F A:3AE601 2.1 40.0 1.0
F02 A:3AE601 2.1 41.2 1.0
C05 A:3AE601 2.3 36.9 1.0
C04 A:3AE601 3.1 36.6 1.0
OG A:SER368 3.2 22.6 1.0
OH A:TYR415 3.3 19.7 1.0
C A:3AE601 3.3 36.9 1.0
CD2 A:LEU384 3.4 24.5 1.0
CB A:SER368 3.6 22.2 1.0
O A:CYS366 3.8 18.7 1.0
CZ A:TYR415 4.1 20.2 1.0
CB A:CYS366 4.1 20.3 1.0
CG A:LEU384 4.3 24.1 1.0
C06 A:3AE601 4.4 35.9 1.0
CE1 A:TYR415 4.4 20.2 1.0
C01 A:3AE601 4.5 37.8 1.0
CD A:ARG200 4.8 18.3 1.0
C A:CYS366 4.8 19.2 1.0
C02 A:3AE601 4.9 37.2 1.0
NE A:ARG200 5.0 18.1 1.0

Fluorine binding site 2 out of 12 in 4tya

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Fluorine binding site 2 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:41.2
occ:1.00
 F02 A:3AE601 0.0 41.2 1.0
C07 A:3AE601 1.3 38.6 1.0
F A:3AE601 2.1 40.0 1.0
F01 A:3AE601 2.1 38.7 1.0
C05 A:3AE601 2.4 36.9 1.0
C04 A:3AE601 3.0 36.6 1.0
CE A:MET414 3.4 44.6 1.0
CD2 A:LEU384 3.4 24.5 1.0
C A:3AE601 3.5 36.9 1.0
CG A:PRO197 3.7 29.1 1.0
CB A:PRO197 4.0 28.1 1.0
OH A:TYR448 4.1 24.8 1.0
C06 A:3AE601 4.3 35.9 1.0
CA A:PRO197 4.3 27.9 1.0
OH A:TYR415 4.5 19.7 1.0
CD A:PRO197 4.7 28.3 1.0
C01 A:3AE601 4.7 37.8 1.0
CE1 A:TYR448 4.7 26.4 1.0
SD A:MET414 4.7 43.1 1.0
CD A:ARG200 4.8 18.3 1.0
CG A:LEU384 4.8 24.1 1.0
N A:PRO197 4.8 27.0 1.0
CZ A:TYR415 4.9 20.2 1.0
CZ A:TYR448 4.9 26.2 1.0
CB A:MET414 5.0 32.6 1.0

Fluorine binding site 3 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 3 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:40.0
occ:1.00
 F A:3AE601 0.0 40.0 1.0
C07 A:3AE601 1.3 38.6 1.0
F02 A:3AE601 2.1 41.2 1.0
F01 A:3AE601 2.1 38.7 1.0
C05 A:3AE601 2.3 36.9 1.0
C A:3AE601 2.7 36.9 1.0
CD A:ARG200 3.2 18.3 1.0
CD2 A:LEU384 3.6 24.5 1.0
NE A:ARG200 3.6 18.1 1.0
C04 A:3AE601 3.6 36.6 1.0
NH1 A:ARG200 3.9 18.1 1.0
CZ A:ARG200 3.9 17.9 1.0
CB A:CYS366 4.0 20.3 1.0
C01 A:3AE601 4.0 37.8 1.0
OH A:TYR448 4.3 24.8 1.0
CG A:ARG200 4.5 18.5 1.0
SG A:CYS366 4.5 20.9 1.0
C06 A:3AE601 4.8 35.9 1.0
CB A:ARG200 4.8 19.2 1.0
NH2 A:ARG200 4.9 18.1 1.0
CG A:LEU384 4.9 24.1 1.0
C02 A:3AE601 4.9 37.2 1.0
CE1 A:TYR448 5.0 26.4 1.0

Fluorine binding site 4 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 4 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:68.3
occ:1.00
 F01 B:3AE601 0.0 68.3 1.0
C07 B:3AE601 1.3 68.3 1.0
F B:3AE601 2.1 66.1 1.0
F02 B:3AE601 2.2 68.5 1.0
C05 B:3AE601 2.3 67.9 1.0
C B:3AE601 2.8 68.6 1.0
CD2 B:LEU384 3.4 25.4 1.0
CB B:CYS366 3.4 26.4 1.0
C04 B:3AE601 3.4 64.3 1.0
CD B:ARG200 3.8 21.0 1.0
O B:CYS366 3.9 24.8 1.0
NE B:ARG200 4.0 21.4 1.0
OG B:SER368 4.0 27.4 1.0
CB B:SER368 4.1 27.0 1.0
C01 B:3AE601 4.1 68.3 1.0
SG B:CYS366 4.3 27.6 1.0
CZ B:ARG200 4.4 21.1 1.0
O B:SER365 4.5 22.7 1.0
NH1 B:ARG200 4.6 21.1 1.0
C06 B:3AE601 4.6 62.0 1.0
CG B:LEU384 4.6 24.8 1.0
CA B:CYS366 4.7 25.6 1.0
OH B:TYR415 4.7 20.4 1.0
C B:CYS366 4.7 25.3 1.0
C02 B:3AE601 4.9 63.7 1.0

Fluorine binding site 5 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 5 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:68.5
occ:1.00
 F02 B:3AE601 0.0 68.5 1.0
C07 B:3AE601 1.3 68.3 1.0
F01 B:3AE601 2.2 68.3 1.0
F B:3AE601 2.2 66.1 1.0
C05 B:3AE601 2.4 67.9 1.0
C04 B:3AE601 2.8 64.3 1.0
CD2 B:LEU384 3.2 25.4 1.0
OH B:TYR415 3.4 20.4 1.0
C B:3AE601 3.6 68.6 1.0
CZ B:TYR415 3.9 19.6 1.0
CE B:MET414 3.9 37.3 1.0
OG B:SER368 3.9 27.4 1.0
C06 B:3AE601 4.2 62.0 1.0
CE1 B:TYR415 4.3 19.8 1.0
CB B:SER368 4.5 27.0 1.0
CG B:LEU384 4.5 24.8 1.0
CE2 B:TYR415 4.5 19.4 1.0
C01 B:3AE601 4.8 68.3 1.0
O B:CYS366 4.8 24.8 1.0
CB B:PRO197 4.9 23.7 1.0
CB B:MET414 4.9 30.1 1.0

Fluorine binding site 6 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 6 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:66.1
occ:1.00
 F B:3AE601 0.0 66.1 1.0
C07 B:3AE601 1.3 68.3 1.0
F01 B:3AE601 2.1 68.3 1.0
F02 B:3AE601 2.2 68.5 1.0
C05 B:3AE601 2.3 67.9 1.0
C B:3AE601 2.9 68.6 1.0
C04 B:3AE601 3.5 64.3 1.0
CD2 B:LEU384 3.6 25.4 1.0
OH B:TYR448 3.7 32.7 1.0
CE B:MET414 3.7 37.3 1.0
CD B:ARG200 3.8 21.0 1.0
C01 B:3AE601 4.2 68.3 1.0
CE1 B:TYR448 4.3 34.0 1.0
CA B:PRO197 4.4 24.0 1.0
CB B:PRO197 4.5 23.7 1.0
CZ B:TYR448 4.5 34.4 1.0
NE B:ARG200 4.6 21.4 1.0
C06 B:3AE601 4.6 62.0 1.0
CG B:PRO197 4.7 24.1 1.0
NH1 B:ARG200 4.8 21.1 1.0
CB B:ARG200 4.8 20.8 1.0
CG B:ARG200 4.8 20.7 1.0
C02 B:3AE601 4.9 63.7 1.0
N B:PRO197 5.0 24.0 1.0

Fluorine binding site 7 out of 12 in 4tya

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Fluorine binding site 7 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F601

b:50.4
occ:1.00
 F01 C:3AE601 0.0 50.4 1.0
C07 C:3AE601 1.3 52.0 1.0
F02 C:3AE601 2.2 50.5 1.0
F C:3AE601 2.2 52.5 1.0
C05 C:3AE601 2.3 51.8 1.0
C04 C:3AE601 2.9 53.4 1.0
C C:3AE601 3.3 51.9 1.0
CD2 C:LEU384 3.6 30.8 1.0
CD C:ARG200 3.7 18.0 1.0
OH C:TYR448 3.7 25.7 1.0
CE C:MET414 4.0 35.5 1.0
C06 C:3AE601 4.2 55.3 1.0
CA C:PRO197 4.2 25.3 1.0
NE C:ARG200 4.2 18.5 1.0
CG C:PRO197 4.4 27.4 1.0
CE1 C:TYR448 4.5 27.7 1.0
C01 C:3AE601 4.5 53.6 1.0
CZ C:TYR448 4.6 27.0 1.0
CB C:PRO197 4.6 26.3 1.0
N C:PRO197 4.6 26.2 1.0
CZ C:ARG200 4.8 18.6 1.0
CD C:PRO197 4.8 26.9 1.0
C02 C:3AE601 4.8 55.5 1.0
NH1 C:ARG200 4.9 18.6 1.0
CG C:ARG200 4.9 18.4 1.0

Fluorine binding site 8 out of 12 in 4tya

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Fluorine binding site 8 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F601

b:50.5
occ:1.00
 F02 C:3AE601 0.0 50.5 1.0
C07 C:3AE601 1.3 52.0 1.0
F C:3AE601 2.2 52.5 1.0
F01 C:3AE601 2.2 50.4 1.0
C05 C:3AE601 2.3 51.8 1.0
C04 C:3AE601 2.8 53.4 1.0
OG C:SER368 3.3 22.1 1.0
CD2 C:LEU384 3.4 30.8 1.0
C C:3AE601 3.5 51.9 1.0
CB C:CYS366 3.6 24.5 1.0
CB C:SER368 3.7 22.2 1.0
NE C:ARG200 3.7 18.5 1.0
CD C:ARG200 3.9 18.0 1.0
O C:CYS366 3.9 21.6 1.0
C06 C:3AE601 4.1 55.3 1.0
CZ C:ARG200 4.3 18.6 1.0
O C:SER365 4.3 22.9 1.0
CG C:LEU384 4.4 29.7 1.0
OH C:TYR415 4.5 18.7 1.0
SG C:CYS366 4.6 27.8 1.0
C01 C:3AE601 4.6 53.6 1.0
C C:CYS366 4.7 22.4 1.0
CA C:CYS366 4.7 23.1 1.0
NH2 C:ARG200 4.7 18.9 1.0
CD1 C:LEU384 4.8 30.4 1.0
C02 C:3AE601 4.8 55.5 1.0
NH1 C:ARG200 4.9 18.6 1.0

Fluorine binding site 9 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 9 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F601

b:52.5
occ:1.00
 F C:3AE601 0.0 52.5 1.0
C07 C:3AE601 1.3 52.0 1.0
F02 C:3AE601 2.2 50.5 1.0
F01 C:3AE601 2.2 50.4 1.0
C05 C:3AE601 2.3 51.8 1.0
C C:3AE601 2.7 51.9 1.0
CD2 C:LEU384 3.3 30.8 1.0
OH C:TYR415 3.4 18.7 1.0
C04 C:3AE601 3.6 53.4 1.0
OG C:SER368 3.7 22.1 1.0
CE C:MET414 3.8 35.5 1.0
CZ C:TYR415 3.9 20.1 1.0
C01 C:3AE601 4.1 53.6 1.0
CE1 C:TYR415 4.2 20.4 1.0
CB C:SER368 4.4 22.2 1.0
CG C:LEU384 4.5 29.7 1.0
CG C:PRO197 4.6 27.4 1.0
C06 C:3AE601 4.7 55.3 1.0
CE2 C:TYR415 4.7 20.4 1.0
CB C:PRO197 4.8 26.3 1.0
O C:CYS366 4.9 21.6 1.0
CB C:MET414 4.9 29.6 1.0
C02 C:3AE601 4.9 55.5 1.0

Fluorine binding site 10 out of 12 in 4tya

Go back to Fluorine Binding Sites List in 4tya
Fluorine binding site 10 out of 12 in the An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of An Ligand-Observed Mass Spectrometry-Based Approach Integrated Into the Fragment Based Lead Discovery Pipeline within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F601

b:48.5
occ:1.00
 F01 D:3AE601 0.0 48.5 1.0
C07 D:3AE601 1.3 45.4 1.0
F D:3AE601 2.2 43.6 1.0
F02 D:3AE601 2.2 43.9 1.0
C05 D:3AE601 2.3 43.4 1.0
C04 D:3AE601 2.7 41.7 1.0
CD2 D:LEU384 3.1 26.8 1.0
OH D:TYR415 3.3 22.3 1.0
C D:3AE601 3.6 43.3 1.0
OG D:SER368 3.6 20.1 1.0
CE D:MET414 3.8 43.7 1.0
CZ D:TYR415 4.0 24.8 1.0
C06 D:3AE601 4.1 42.1 1.0
CE1 D:TYR415 4.2 26.9 1.0
CB D:SER368 4.3 19.8 1.0
CG D:LEU384 4.5 25.6 1.0
C01 D:3AE601 4.7 42.9 1.0
CB D:PRO197 4.8 26.0 1.0
O D:CYS366 4.8 17.9 1.0
CG D:PRO197 4.9 26.8 1.0
CE2 D:TYR415 4.9 24.4 1.0
C02 D:3AE601 5.0 42.4 1.0

Reference:

X.Chen, S.Qin, S.Chen, J.Li, L.Li, Z.Wang, Q.Wang, J.Lin, C.Yang, W.Shui. A Ligand-Observed Mass Spectrometry Approach Integrated Into the Fragment Based Lead Discovery Pipeline Sci Rep V. 5 8361 2015.
ISSN: ESSN 2045-2322
PubMed: 25666181
DOI: 10.1038/SREP08361
Page generated: Thu Aug 1 05:45:33 2024

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