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Fluorine in PDB 4iah: Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122

Enzymatic activity of Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122

All present enzymatic activity of Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122:
4.6.1.2;

Protein crystallography data

The structure of Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122, PDB code: 4iah was solved by V.Kumar, F.Van Den Akker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 86.69 / 2.80
Space group P 21 3
Cell size a, b, c (Å), α, β, γ (°) 122.573, 122.573, 122.573, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 21.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122 (pdb code 4iah). 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 C139A H-Nox Domain with S- Nitrosylated Conserved C122, PDB code: 4iah:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4iah

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Fluorine binding site 1 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:27.5
occ:1.00
FAA A:1DX201 0.0 27.5 1.0
CAC A:1DX201 1.3 27.8 1.0
CAB A:1DX201 2.4 28.1 1.0
CAD A:1DX201 2.4 27.6 1.0
CD1 A:LEU152 3.5 29.1 1.0
CAE A:1DX201 3.6 28.1 1.0
CBN A:1DX201 3.6 28.0 1.0
CB A:LEU148 3.6 26.6 1.0
CD1 A:LEU101 3.9 34.4 1.0
SD A:MET98 4.0 34.2 1.0
CBO A:1DX201 4.1 28.4 1.0
CE2 A:PHE97 4.2 33.2 1.0
CG A:LEU148 4.3 26.4 1.0
CD1 A:LEU148 4.3 26.1 1.0
CG A:LEU152 4.4 29.4 1.0
CD2 A:LEU148 4.4 26.1 1.0
C A:LEU148 4.5 26.8 1.0
CE A:MET98 4.6 34.4 1.0
O A:LEU148 4.7 26.6 1.0
CD2 A:LEU101 4.7 34.3 1.0
CA A:LEU148 4.7 26.6 1.0
CG A:LEU101 4.8 34.5 1.0
N A:LEU149 4.8 27.1 1.0
CBA A:1DX201 4.9 28.1 1.0
CD2 A:PHE97 4.9 33.1 1.0

Fluorine binding site 2 out of 8 in 4iah

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Fluorine binding site 2 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:33.8
occ:1.00
FAE A:1DX201 0.0 33.8 1.0
CAI A:1DX201 1.3 33.6 1.0
FAJ A:1DX201 2.2 33.4 1.0
FAK A:1DX201 2.2 33.9 1.0
CAH A:1DX201 2.3 33.1 1.0
CZ A:PHE112 2.5 44.1 1.0
CE2 A:PHE112 2.7 44.0 1.0
CAG A:1DX201 2.8 32.7 1.0
CE1 A:PHE112 2.9 44.0 1.0
CD2 A:PHE112 3.1 43.7 1.0
CD1 A:PHE112 3.3 43.8 1.0
OH A:TYR83 3.4 32.9 1.0
CG A:PHE112 3.4 43.3 1.0
CZD A:1DX201 3.5 32.7 1.0
CG A:MET40 4.1 38.8 1.0
CAJ A:1DX201 4.1 32.3 1.0
CZ A:TYR83 4.5 32.6 1.0
CB A:PHE112 4.6 43.0 1.0
CAK A:1DX201 4.6 32.4 1.0
CB A:MET40 4.7 38.9 1.0
CA A:MET40 4.8 38.9 1.0
SD A:MET40 4.8 38.5 1.0
CE1 A:TYR83 4.9 32.5 1.0
CE A:MET40 4.9 38.5 1.0
CBI A:1DX201 4.9 31.9 1.0

Fluorine binding site 3 out of 8 in 4iah

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Fluorine binding site 3 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:33.4
occ:1.00
FAJ A:1DX201 0.0 33.4 1.0
CAI A:1DX201 1.3 33.6 1.0
FAE A:1DX201 2.2 33.8 1.0
FAK A:1DX201 2.2 33.9 1.0
CAH A:1DX201 2.3 33.1 1.0
CAG A:1DX201 3.1 32.7 1.0
O A:GLY39 3.2 39.3 1.0
CZD A:1DX201 3.2 32.7 1.0
CB A:TYR2 3.7 34.7 1.0
CB A:LEU4 3.8 33.4 1.0
CA A:MET40 4.0 38.9 1.0
C A:GLY39 4.0 39.3 1.0
CG A:TYR2 4.0 35.2 1.0
CD2 A:LEU4 4.2 33.4 1.0
OH A:TYR83 4.2 32.9 1.0
CG A:MET40 4.3 38.8 1.0
CAJ A:1DX201 4.3 32.3 1.0
CD2 A:TYR2 4.4 35.7 1.0
N A:MET40 4.4 39.1 1.0
CAK A:1DX201 4.4 32.4 1.0
CE1 A:PHE112 4.5 44.0 1.0
CB A:MET40 4.6 38.9 1.0
CZ A:PHE112 4.6 44.1 1.0
CG A:LEU4 4.6 33.3 1.0
CD1 A:TYR2 4.6 35.6 1.0
CD1 A:PHE112 4.6 43.8 1.0
CE2 A:PHE112 4.7 44.0 1.0
CG A:PHE112 4.8 43.3 1.0
N A:LEU4 4.8 33.5 1.0
CD2 A:PHE112 4.9 43.7 1.0
CBI A:1DX201 4.9 31.9 1.0
CA A:LEU4 4.9 33.4 1.0
C A:MET40 5.0 38.9 1.0

Fluorine binding site 4 out of 8 in 4iah

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Fluorine binding site 4 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:33.9
occ:1.00
FAK A:1DX201 0.0 33.9 1.0
CAI A:1DX201 1.3 33.6 1.0
FAE A:1DX201 2.2 33.8 1.0
FAJ A:1DX201 2.2 33.4 1.0
CAH A:1DX201 2.3 33.1 1.0
CZD A:1DX201 2.7 32.7 1.0
CG A:PHE112 3.0 43.3 1.0
CD2 A:PHE112 3.2 43.7 1.0
CD1 A:TYR2 3.3 35.6 1.0
CG A:TYR2 3.3 35.2 1.0
CD1 A:PHE112 3.4 43.8 1.0
CB A:PHE112 3.6 43.0 1.0
CAG A:1DX201 3.6 32.7 1.0
CE2 A:PHE112 3.7 44.0 1.0
CE1 A:TYR2 3.7 35.9 1.0
CD2 A:TYR2 3.8 35.7 1.0
CB A:TYR2 3.8 34.7 1.0
CE1 A:PHE112 3.8 44.0 1.0
CZ A:PHE112 3.9 44.1 1.0
CAK A:1DX201 4.0 32.4 1.0
CZ A:TYR2 4.1 36.0 1.0
CE2 A:TYR2 4.2 35.9 1.0
CAJ A:1DX201 4.7 32.3 1.0
O A:GLY39 4.8 39.3 1.0
CBI A:1DX201 4.9 31.9 1.0
CA A:MET40 4.9 38.9 1.0
CD1 A:LEU115 5.0 39.3 1.0
CG1 A:VAL108 5.0 40.3 1.0

Fluorine binding site 5 out of 8 in 4iah

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Fluorine binding site 5 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:35.0
occ:1.00
FAA B:1DX201 0.0 35.0 1.0
CAC B:1DX201 1.3 34.8 1.0
CAB B:1DX201 2.4 34.8 1.0
CAD B:1DX201 2.4 34.5 1.0
CB B:LEU148 3.6 25.3 1.0
CBN B:1DX201 3.6 34.2 1.0
CAE B:1DX201 3.6 34.7 1.0
CD1 B:LEU101 3.7 31.7 1.0
CD1 B:LEU148 3.8 25.0 1.0
CD1 B:LEU152 4.1 28.2 1.0
CBO B:1DX201 4.1 34.7 1.0
CG B:LEU148 4.2 25.2 1.0
CE B:MET98 4.4 29.0 1.0
SD B:MET98 4.4 29.4 1.0
CD2 B:LEU148 4.5 25.1 1.0
CZ B:PHE120 4.6 33.3 1.0
CD2 B:LEU101 4.6 31.9 1.0
C B:LEU148 4.7 25.4 1.0
CE2 B:PHE97 4.7 28.2 1.0
CA B:LEU148 4.7 25.3 1.0
CG B:LEU101 4.7 31.8 1.0
CG B:LEU152 4.8 28.4 1.0
O B:LEU148 4.8 25.4 1.0
CE1 B:PHE120 4.9 33.4 1.0
CBA B:1DX201 4.9 33.6 1.0
CE2 B:PHE120 5.0 33.5 1.0

Fluorine binding site 6 out of 8 in 4iah

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Fluorine binding site 6 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:37.6
occ:1.00
FAE B:1DX201 0.0 37.6 1.0
CAI B:1DX201 1.3 37.7 1.0
FAK B:1DX201 2.2 37.7 1.0
FAJ B:1DX201 2.2 38.0 1.0
CAH B:1DX201 2.3 37.6 1.0
CZD B:1DX201 2.9 37.8 1.0
CB B:TYR2 3.1 34.5 1.0
CD2 B:TYR2 3.2 35.3 1.0
O B:GLY39 3.2 41.6 1.0
CG B:TYR2 3.3 35.0 1.0
CAG B:1DX201 3.3 37.5 1.0
CB B:LEU4 4.0 33.8 1.0
C B:GLY39 4.1 41.6 1.0
CE2 B:TYR2 4.1 35.4 1.0
CA B:MET40 4.2 41.3 1.0
CAK B:1DX201 4.2 37.5 1.0
CD1 B:TYR2 4.3 35.3 1.0
CD2 B:LEU4 4.4 33.2 1.0
CAJ B:1DX201 4.5 37.3 1.0
CA B:TYR2 4.5 34.4 1.0
CE1 B:PHE112 4.5 42.3 1.0
CD1 B:PHE112 4.5 42.0 1.0
N B:MET40 4.6 41.5 1.0
CZ B:PHE112 4.6 42.5 1.0
CG B:PHE112 4.7 41.6 1.0
OH B:TYR83 4.7 27.3 1.0
CE2 B:PHE112 4.7 42.5 1.0
CD2 B:PHE112 4.8 42.0 1.0
N B:LEU4 4.8 34.0 1.0
CG B:MET40 4.8 41.5 1.0
C B:TYR2 4.8 34.3 1.0
CG B:LEU4 4.8 33.5 1.0
CBI B:1DX201 4.9 37.2 1.0
CB B:MET40 5.0 41.3 1.0
CZ B:TYR2 5.0 35.7 1.0
C B:MET40 5.0 41.2 1.0

Fluorine binding site 7 out of 8 in 4iah

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Fluorine binding site 7 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:38.0
occ:1.00
FAJ B:1DX201 0.0 38.0 1.0
CAI B:1DX201 1.3 37.7 1.0
FAK B:1DX201 2.2 37.7 1.0
FAE B:1DX201 2.2 37.6 1.0
CAH B:1DX201 2.3 37.6 1.0
CD2 B:PHE112 2.6 42.0 1.0
CG B:PHE112 2.7 41.6 1.0
CE2 B:PHE112 2.8 42.5 1.0
CZD B:1DX201 2.9 37.8 1.0
CD1 B:PHE112 3.0 42.0 1.0
CZ B:PHE112 3.1 42.5 1.0
CE1 B:PHE112 3.2 42.3 1.0
CAG B:1DX201 3.4 37.5 1.0
CB B:PHE112 3.5 41.3 1.0
CD2 B:TYR2 3.5 35.3 1.0
CE2 B:TYR2 3.8 35.4 1.0
CG B:TYR2 4.0 35.0 1.0
CAK B:1DX201 4.2 37.5 1.0
CZ B:TYR2 4.4 35.7 1.0
CB B:TYR2 4.5 34.5 1.0
CD1 B:TYR2 4.5 35.3 1.0
OH B:TYR83 4.6 27.3 1.0
CG1 B:VAL108 4.6 38.8 1.0
CAJ B:1DX201 4.6 37.3 1.0
CE1 B:TYR2 4.7 35.6 1.0
CA B:MET40 4.9 41.3 1.0
CBI B:1DX201 4.9 37.2 1.0
CG B:MET40 5.0 41.5 1.0
CA B:PHE112 5.0 41.2 1.0

Fluorine binding site 8 out of 8 in 4iah

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Fluorine binding site 8 out of 8 in the Crystal Structure of Bay 60-2770 Bound C139A H-Nox Domain with S- Nitrosylated Conserved C122


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 C139A H-Nox Domain with S- Nitrosylated Conserved C122 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F201

b:37.7
occ:1.00
FAK B:1DX201 0.0 37.7 1.0
CAI B:1DX201 1.3 37.7 1.0
FAE B:1DX201 2.2 37.6 1.0
FAJ B:1DX201 2.2 38.0 1.0
CAH B:1DX201 2.3 37.6 1.0
CAG B:1DX201 2.7 37.5 1.0
OH B:TYR83 2.7 27.3 1.0
CZ B:PHE112 3.0 42.5 1.0
CE1 B:PHE112 3.3 42.3 1.0
CE2 B:PHE112 3.3 42.5 1.0
CZD B:1DX201 3.6 37.8 1.0
CZ B:TYR83 3.7 28.1 1.0
CG B:MET40 3.9 41.5 1.0
CD1 B:PHE112 3.9 42.0 1.0
CD2 B:PHE112 4.0 42.0 1.0
CAJ B:1DX201 4.0 37.3 1.0
CG B:PHE112 4.2 41.6 1.0
O B:GLY39 4.4 41.6 1.0
CD2 B:LEU4 4.4 33.2 1.0
CE2 B:TYR83 4.4 28.3 1.0
CE1 B:TYR83 4.4 28.2 1.0
CA B:MET40 4.5 41.3 1.0
CB B:MET40 4.6 41.3 1.0
CD2 B:TYR2 4.7 35.3 1.0
CAK B:1DX201 4.7 37.5 1.0
CE B:MET40 4.7 41.9 1.0
C B:GLY39 4.8 41.6 1.0
CB B:LEU4 4.9 33.8 1.0
N B:MET40 4.9 41.5 1.0
CBI B:1DX201 4.9 37.2 1.0
SD B:MET40 5.0 41.9 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: Sun Dec 13 12:04:21 2020

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