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Chlorine in PDB 6n82: Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037

Enzymatic activity of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037

All present enzymatic activity of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037:
2.5.1.1; 2.5.1.10;

Protein crystallography data

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037, PDB code: 6n82 was solved by J.Park, M.A.Schilling, A.M.Berghuis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 78.43 / 2.00
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 110.920, 110.920, 77.530, 90.00, 90.00, 90.00
R / Rfree (%) 17.2 / 20.4

Other elements in 6n82:

The structure of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 (pdb code 6n82). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037, PDB code: 6n82:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6n82

Go back to Chlorine Binding Sites List in 6n82
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl402

b:90.9
occ:1.00
 CLA F:YF7402 0.0 90.9 1.0
CAA F:YF7402 1.8 76.0 1.0
CAF F:YF7402 2.8 69.5 1.0
CAB F:YF7402 2.8 73.5 1.0
CAG F:YF7402 3.0 69.2 1.0
CD2 F:LEU344 3.5 70.3 1.0
CD F:LYS347 4.0 90.1 1.0
OG1 F:THR63 4.0 60.2 1.0
OH F:TYR10 4.1 74.3 1.0
CB F:LYS347 4.1 83.0 1.0
CAE F:YF7402 4.1 82.5 1.0
CAC F:YF7402 4.1 71.5 1.0
CA F:LEU344 4.2 62.7 1.0
CB F:LEU344 4.4 63.6 1.0
CG F:LYS347 4.4 84.2 1.0
CG2 F:ILE348 4.5 70.1 1.0
CE2 F:PHE206 4.5 58.0 1.0
O F:LEU344 4.5 59.7 1.0
CG F:LEU344 4.5 66.8 1.0
CZ F:TYR10 4.6 83.1 1.0
CAD F:YF7402 4.6 78.3 1.0
CB F:ASN59 4.7 58.6 1.0
CE1 F:TYR10 4.8 80.8 1.0
C F:LEU344 4.8 59.8 1.0
O F:ASN59 4.9 55.6 1.0

Chlorine binding site 2 out of 4 in 6n82

Go back to Chlorine Binding Sites List in 6n82
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl403

b:0.1
occ:1.00
 CLA F:YF7403 0.0 0.1 1.0
CAA F:YF7403 1.8 0.6 1.0
CAF F:YF7403 2.7 0.6 1.0
CAB F:YF7403 2.7 0.2 1.0
CAG F:YF7403 3.0 0.7 1.0
NE F:ARG346 3.6 99.3 1.0
CD F:ARG346 3.6 92.5 1.0
CAC F:YF7403 4.0 0.9 1.0
CAE F:YF7403 4.0 0.5 1.0
CAD F:YF7403 4.5 0.1 1.0
O F:HOH587 4.6 72.8 1.0
CG F:ARG346 4.7 83.5 1.0
CZ F:ARG346 4.7 0.9 1.0
CB F:ARG346 4.7 74.8 1.0
OH F:TYR322 4.8 96.5 1.0

Chlorine binding site 3 out of 4 in 6n82

Go back to Chlorine Binding Sites List in 6n82
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl406

b:0.4
occ:1.00
 OD2 F:ASP80 3.6 92.4 1.0
CB F:ASP80 3.8 84.6 1.0
OD2 F:ASP78 3.9 0.7 1.0
NH1 F:ARG84 3.9 79.7 1.0
NH2 F:ARG84 4.1 75.6 1.0
CG F:ASP80 4.2 91.7 1.0
CZ F:ARG84 4.5 78.3 1.0
OD1 F:ASP78 4.6 92.4 1.0
CG F:ASP78 4.7 99.8 1.0

Chlorine binding site 4 out of 4 in 6n82

Go back to Chlorine Binding Sites List in 6n82
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Fpps in Complex with An Allosteric Inhibitor Yf-02037 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl407

b:87.9
occ:1.00
 CE1 F:PHE203 2.8 57.3 0.5
CZ F:PHE203 2.8 59.7 0.5
NZ F:LYS229 3.3 69.0 1.0
O F:HOH597 3.5 73.9 1.0
NE2 F:GLN166 3.7 84.9 1.0
CE F:LYS229 3.7 66.6 1.0
CD F:LYS229 3.8 62.5 1.0
CE1 F:PHE203 4.0 38.3 0.5
CD1 F:PHE203 4.1 55.3 0.5
O F:HOH513 4.1 79.9 1.0
CE2 F:PHE203 4.1 58.2 0.5
CD1 F:PHE203 4.3 40.6 0.5
CD F:GLN166 4.5 69.8 1.0
OE1 F:GLN166 4.7 80.1 1.0
NE2 F:GLN162 4.7 74.6 1.0

Reference:

Y.Feng, J.Park, S.G.Li, R.Boutin, P.Viereck, M.A.Schilling, A.M.Berghuis, Y.S.Tsantrizos. Chirality-Driven Mode of Binding of Alpha-Aminophosphonic Acid-Based Allosteric Inhibitors of the Human Farnesyl Pyrophosphate Synthase (Hfpps). J.Med.Chem. V. 62 9691 2019.
ISSN: ISSN 0022-2623
PubMed: 31577901
DOI: 10.1021/ACS.JMEDCHEM.9B01104
Page generated: Sun Jul 28 20:25:50 2024

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