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Fluorine in PDB 4q0d: Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
Enzymatic activity of Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
All present enzymatic activity of Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.:
1.5.1.3; 2.1.1.45;
1.5.1.3; 2.1.1.45;
Protein crystallography data
The structure of Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid., PDB code: 4q0d
was solved by
V.P.Kumar,
K.S.Anderson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 48.94 / 3.45 |
| Space group | C 1 2 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 213.611, 115.031, 217.643, 90.00, 93.92, 90.00 |
| R / Rfree (%) | 21.7 / 24.2 |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
(pdb code 4q0d). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid., PDB code: 4q0d:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;
In total 5 binding sites of Fluorine where determined in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid., PDB code: 4q0d:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;
Fluorine binding site 1 out of 5 in 4q0d
Go back to
Fluorine Binding Sites List in 4q0d
Fluorine binding site 1 out
of 5 in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
Mono view
Stereo pair view
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 Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid. within 5.0Å range:
|
Fluorine binding site 2 out of 5 in 4q0d
Go back to
Fluorine Binding Sites List in 4q0d
Fluorine binding site 2 out
of 5 in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
Mono view
Stereo pair view
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 Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid. within 5.0Å range:
|
Fluorine binding site 3 out of 5 in 4q0d
Go back to
Fluorine Binding Sites List in 4q0d
Fluorine binding site 3 out
of 5 in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
Mono view
Stereo pair view
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 Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid. within 5.0Å range:
|
Fluorine binding site 4 out of 5 in 4q0d
Go back to
Fluorine Binding Sites List in 4q0d
Fluorine binding site 4 out
of 5 in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
Mono view
Stereo pair view
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 Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid. within 5.0Å range:
|
Fluorine binding site 5 out of 5 in 4q0d
Go back to
Fluorine Binding Sites List in 4q0d
Fluorine binding site 5 out
of 5 in the Crystal Structure of Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid.
Mono view
Stereo pair view
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 Ts-Dhfr From Cryptosporidium Hominis in Complex with Nadph, Fdump, Methotrexate and 2-Amino-4-Oxo-4,7-Dihydro- Pyrrolo[2,3-D]Pyrimidine-Methyl-Phenyl-L-Glutamic Acid. within 5.0Å range:
|
Reference:
V.P.Kumar,
J.A.Cisneros,
K.M.Frey,
A.Castellanos-Gonzalez,
Y.Wang,
A.Gangjee,
A.C.White,
W.L.Jorgensen,
K.S.Anderson.
Structural Studies Provide Clues For Analog Design of Specific Inhibitors of Cryptosporidium Hominis Thymidylate Synthase-Dihydrofolate Reductase. Bioorg.Med.Chem.Lett. V. 24 4158 2014.
ISSN: ISSN 0960-894X
PubMed: 25127103
DOI: 10.1016/J.BMCL.2014.07.049
Page generated: Thu Aug 1 05:01:45 2024
ISSN: ISSN 0960-894X
PubMed: 25127103
DOI: 10.1016/J.BMCL.2014.07.049
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