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Fluorine in PDB 4iae: Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain

Enzymatic activity of Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain

All present enzymatic activity of Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain:
4.6.1.2;

Protein crystallography data

The structure of Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain, PDB code: 4iae was solved by V.Kumar, F.Van Den Akker, F.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 86.20 / 2.05
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 121.913, 121.913, 121.913, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 19.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain (pdb code 4iae). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain, PDB code: 4iae:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4iae

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Fluorine binding site 1 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:29.9
occ:1.00
 FAA A:1DX201 0.0 29.9 1.0
CAC A:1DX201 1.3 33.8 1.0
CAB A:1DX201 2.4 29.7 1.0
CAD A:1DX201 2.4 31.4 1.0
CB A:LEU148 3.5 25.9 1.0
CD2 A:LEU101 3.6 30.0 1.0
CAE A:1DX201 3.6 28.7 1.0
CBN A:1DX201 3.7 37.1 1.0
SD A:MET98 3.8 32.1 1.0
CD1 A:LEU152 3.8 25.3 1.0
CE A:MET98 4.0 31.1 1.0
CBO A:1DX201 4.1 35.3 1.0
CD1 A:LEU148 4.2 27.3 1.0
CG A:LEU148 4.3 24.2 1.0
C A:LEU148 4.5 26.6 1.0
CD2 A:LEU148 4.6 27.0 1.0
CG A:LEU152 4.6 26.2 1.0
CA A:LEU148 4.6 23.7 1.0
N A:LEU149 4.7 26.1 1.0
CE2 A:PHE97 4.7 28.1 1.0
O A:LEU148 4.8 24.1 1.0
CZ A:PHE120 4.9 27.1 1.0
CBA A:1DX201 4.9 27.2 1.0

Fluorine binding site 2 out of 8 in 4iae

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Fluorine binding site 2 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:36.0
occ:1.00
 FAE A:1DX201 0.0 36.0 1.0
CAI A:1DX201 1.3 36.9 1.0
FAK A:1DX201 2.1 35.4 1.0
FAJ A:1DX201 2.1 37.0 1.0
CAH A:1DX201 2.3 36.4 1.0
CZD A:1DX201 3.0 35.5 1.0
O A:GLY39 3.1 27.1 1.0
CB A:TYR2 3.1 24.8 1.0
CAG A:1DX201 3.3 32.0 1.0
CG A:TYR2 3.5 28.1 1.0
CD2 A:TYR2 3.9 27.1 1.0
CB A:LEU4 3.9 19.6 1.0
C A:GLY39 4.1 27.2 1.0
CA A:MET40 4.2 26.5 1.0
CD1 A:TYR2 4.2 35.8 1.0
CAK A:1DX201 4.3 38.2 1.0
CD2 A:LEU4 4.3 26.5 1.0
CAJ A:1DX201 4.5 33.7 1.0
CA A:TYR2 4.5 25.5 1.0
N A:MET40 4.6 26.2 1.0
CG A:MET40 4.6 26.0 1.0
N A:LEU4 4.6 26.1 1.0
O A:HOH321 4.6 51.4 1.0
CB A:MET40 4.8 28.2 1.0
CG A:LEU4 4.8 25.7 1.0
C A:TYR2 4.8 28.7 1.0
OH A:TYR83 4.8 34.4 1.0
CE2 A:TYR2 4.8 34.9 1.0
CBI A:1DX201 4.9 29.3 1.0
CA A:LEU4 5.0 25.4 1.0

Fluorine binding site 3 out of 8 in 4iae

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Fluorine binding site 3 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:37.0
occ:1.00
 FAJ A:1DX201 0.0 37.0 1.0
CAI A:1DX201 1.3 36.9 1.0
FAE A:1DX201 2.1 36.0 1.0
FAK A:1DX201 2.2 35.4 1.0
CAH A:1DX201 2.3 36.4 1.0
CZD A:1DX201 2.7 35.5 1.0
CG A:PHE112 3.3 43.4 1.0
CD2 A:PHE112 3.3 44.0 1.0
CG A:TYR2 3.4 28.1 1.0
CD1 A:TYR2 3.5 35.8 1.0
CAG A:1DX201 3.5 32.0 1.0
CD1 A:PHE112 3.7 46.2 1.0
CB A:PHE112 3.7 50.3 1.0
CE2 A:PHE112 3.8 52.2 1.0
CD2 A:TYR2 3.8 27.1 1.0
CB A:TYR2 3.9 24.8 1.0
CE1 A:TYR2 3.9 43.2 1.0
CAK A:1DX201 4.1 38.2 1.0
CE1 A:PHE112 4.1 45.5 1.0
CZ A:PHE112 4.2 49.3 1.0
CG1 A:VAL108 4.2 35.8 1.0
CE2 A:TYR2 4.2 34.9 1.0
CZ A:TYR2 4.3 42.6 1.0
CD1 A:LEU115 4.5 31.2 1.0
CAJ A:1DX201 4.6 33.7 1.0
CBI A:1DX201 4.9 29.3 1.0
O A:GLY39 4.9 27.1 1.0
CA A:MET40 5.0 26.5 1.0

Fluorine binding site 4 out of 8 in 4iae

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Fluorine binding site 4 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:35.4
occ:1.00
 FAK A:1DX201 0.0 35.4 1.0
CAI A:1DX201 1.3 36.9 1.0
FAE A:1DX201 2.1 36.0 1.0
FAJ A:1DX201 2.2 37.0 1.0
CAH A:1DX201 2.3 36.4 1.0
CAG A:1DX201 2.8 32.0 1.0
CZ A:PHE112 3.3 49.3 1.0
CE2 A:PHE112 3.3 52.2 1.0
OH A:TYR83 3.4 34.4 1.0
CZD A:1DX201 3.6 35.5 1.0
CE1 A:PHE112 3.7 45.5 1.0
CD2 A:PHE112 3.7 44.0 1.0
CG A:MET40 3.8 26.0 1.0
CD1 A:PHE112 4.0 46.2 1.0
CG A:PHE112 4.1 43.4 1.0
O A:HOH321 4.1 51.4 1.0
CAJ A:1DX201 4.2 33.7 1.0
O A:GLY39 4.4 27.1 1.0
CB A:MET40 4.4 28.2 1.0
CZ A:TYR83 4.4 32.5 1.0
CA A:MET40 4.5 26.5 1.0
CE A:MET40 4.6 33.1 1.0
CAK A:1DX201 4.7 38.2 1.0
SD A:MET40 4.8 31.3 1.0
CD2 A:LEU4 4.9 26.5 1.0
CE1 A:TYR83 5.0 26.6 1.0
CBI A:1DX201 5.0 29.3 1.0

Fluorine binding site 5 out of 8 in 4iae

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Fluorine binding site 5 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:27.0
occ:1.00
 FAA B:1DX201 0.0 27.0 1.0
CAC B:1DX201 1.3 34.6 1.0
CAB B:1DX201 2.4 26.4 1.0
CAD B:1DX201 2.4 26.6 1.0
CAE B:1DX201 3.6 24.2 1.0
CB B:LEU148 3.6 21.9 1.0
CD1 B:LEU101 3.6 29.3 1.0
CBN B:1DX201 3.7 25.9 1.0
CD1 B:LEU152 3.8 24.1 1.0
SD B:MET98 3.9 24.7 1.0
CE B:MET98 4.0 23.2 1.0
CBO B:1DX201 4.1 24.1 1.0
CG B:LEU148 4.3 20.1 1.0
CD1 B:LEU148 4.4 23.5 1.0
CG B:LEU152 4.6 23.2 1.0
CE2 B:PHE97 4.6 20.3 1.0
C B:LEU148 4.6 22.7 1.0
CD2 B:LEU148 4.6 19.9 1.0
CG B:LEU101 4.7 31.2 1.0
CA B:LEU148 4.8 22.5 1.0
O B:LEU148 4.8 24.1 1.0
N B:LEU149 4.8 20.8 1.0
CZ B:PHE120 4.9 23.2 1.0
CBA B:1DX201 4.9 23.8 1.0
CD2 B:LEU149 4.9 22.2 1.0

Fluorine binding site 6 out of 8 in 4iae

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Fluorine binding site 6 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:38.7
occ:1.00
 FAE B:1DX201 0.0 38.7 1.0
CAI B:1DX201 1.3 40.3 1.0
FAK B:1DX201 2.1 40.5 1.0
FAJ B:1DX201 2.1 39.4 1.0
CAH B:1DX201 2.3 33.9 1.0
CZD B:1DX201 3.0 36.9 1.0
O B:GLY39 3.1 24.1 1.0
CB B:TYR2 3.2 26.6 1.0
CAG B:1DX201 3.3 30.9 1.0
CG B:TYR2 3.5 26.4 1.0
CD2 B:TYR2 3.7 31.6 1.0
CB B:LEU4 3.8 27.6 1.0
C B:GLY39 4.1 28.5 1.0
O B:HOH350 4.1 42.4 1.0
CD1 B:TYR2 4.2 29.0 1.0
CA B:MET40 4.2 26.2 1.0
CD2 B:LEU4 4.2 28.1 1.0
CAK B:1DX201 4.3 29.7 1.0
CAJ B:1DX201 4.5 30.1 1.0
N B:LEU4 4.5 26.6 1.0
CA B:TYR2 4.6 27.8 1.0
CG B:LEU4 4.6 30.2 1.0
CE2 B:TYR2 4.6 27.4 1.0
N B:MET40 4.6 24.6 1.0
CG B:MET40 4.7 30.5 1.0
OH B:TYR83 4.7 26.9 1.0
CA B:LEU4 4.8 27.3 1.0
C B:TYR2 4.9 29.9 1.0
CBI B:1DX201 4.9 33.2 1.0
CB B:MET40 5.0 28.5 1.0

Fluorine binding site 7 out of 8 in 4iae

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Fluorine binding site 7 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:39.4
occ:1.00
 FAJ B:1DX201 0.0 39.4 1.0
CAI B:1DX201 1.3 40.3 1.0
FAE B:1DX201 2.1 38.7 1.0
FAK B:1DX201 2.2 40.5 1.0
CAH B:1DX201 2.3 33.9 1.0
CZD B:1DX201 2.8 36.9 1.0
CD1 B:PHE112 3.3 51.2 1.0
CG B:TYR2 3.4 26.4 1.0
CG B:PHE112 3.4 53.4 1.0
CAG B:1DX201 3.4 30.9 1.0
CD1 B:TYR2 3.5 29.0 1.0
CD2 B:TYR2 3.6 31.6 1.0
CE1 B:PHE112 3.7 57.1 1.0
CE1 B:TYR2 3.9 41.4 1.0
CD2 B:PHE112 3.9 44.1 1.0
CB B:PHE112 3.9 53.8 1.0
CE2 B:TYR2 3.9 27.4 1.0
CB B:TYR2 3.9 26.6 1.0
CZ B:TYR2 4.1 37.8 1.0
CZ B:PHE112 4.2 52.8 1.0
CAK B:1DX201 4.2 29.7 1.0
CE2 B:PHE112 4.2 52.5 1.0
CG1 B:VAL108 4.4 31.5 1.0
CAJ B:1DX201 4.6 30.1 1.0
CD1 B:LEU115 4.7 22.4 1.0
O B:GLY39 4.8 24.1 1.0
CBI B:1DX201 4.9 33.2 1.0
OH B:TYR2 5.0 37.1 1.0
CA B:MET40 5.0 26.2 1.0

Fluorine binding site 8 out of 8 in 4iae

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Fluorine binding site 8 out of 8 in the Crystal Structure of Bay 60-2770 Bound to Nostoc H-Nox Domain


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 Bay 60-2770 Bound to Nostoc H-Nox Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:40.5
occ:1.00
 FAK B:1DX201 0.0 40.5 1.0
CAI B:1DX201 1.3 40.3 1.0
FAE B:1DX201 2.1 38.7 1.0
FAJ B:1DX201 2.2 39.4 1.0
CAH B:1DX201 2.3 33.9 1.0
CAG B:1DX201 2.7 30.9 1.0
OH B:TYR83 3.2 26.9 1.0
CE1 B:PHE112 3.3 57.1 1.0
CZ B:PHE112 3.5 52.8 1.0
O B:HOH350 3.5 42.4 1.0
CZD B:1DX201 3.6 36.9 1.0
CD1 B:PHE112 3.7 51.2 1.0
CG B:MET40 3.8 30.5 1.0
CE2 B:PHE112 4.0 52.5 1.0
CAJ B:1DX201 4.0 30.1 1.0
CZ B:TYR83 4.2 27.9 1.0
CG B:PHE112 4.3 53.4 1.0
O B:GLY39 4.4 24.1 1.0
CD2 B:PHE112 4.4 44.1 1.0
CA B:MET40 4.5 26.2 1.0
CB B:MET40 4.6 28.5 1.0
CE B:MET40 4.7 32.3 1.0
CAK B:1DX201 4.7 29.7 1.0
CD2 B:LEU4 4.7 28.1 1.0
CE1 B:TYR83 4.9 22.8 1.0
CBI B:1DX201 4.9 33.2 1.0
CE2 B:TYR83 5.0 24.7 1.0
CD2 B:TYR2 5.0 31.6 1.0

Reference:

V.Kumar, F.Martin, M.G.Hahn, M.Schaefer, J.S.Stamler, J.P.Stasch, F.Van Den Akker. Insights Into Bay 60-2770 Activation and S-Nitrosylation-Dependent Desensitization of Soluble Guanylyl Cyclase Via Crystal Structures of Homologous Nostoc H-Nox Domain Complexes. Biochemistry V. 52 3601 2013.
ISSN: ISSN 0006-2960
PubMed: 23614626
DOI: 10.1021/BI301657W
Page generated: Thu Aug 1 02:19:12 2024

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