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Fluorine in PDB 6r8g: Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine

Enzymatic activity of Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine

All present enzymatic activity of Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine:
1.1.1.37;

Protein crystallography data

The structure of Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine, PDB code: 6r8g was solved by A.R.Romero, V.Calderone, M.Gentili, S.Lunev, M.Groves, G.Popowicz, A.Domling, M.Sattler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.97 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.760, 106.890, 145.010, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 23.8

Other elements in 6r8g:

The structure of Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine also contains other interesting chemical elements:

Sodium (Na) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine (pdb code 6r8g). 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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine, PDB code: 6r8g:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6r8g

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Fluorine binding site 1 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:58.7
occ:1.00
 FAM A:JUT401 0.0 58.7 1.0
CAL A:JUT401 1.2 55.8 1.0
CAJ A:JUT401 2.2 55.3 1.0
CAN A:JUT401 2.3 53.8 1.0
FAK A:JUT401 2.7 57.4 1.0
O C:VAL187 3.3 30.1 1.0
CAI A:JUT401 3.4 54.8 1.0
CB C:ASN188 3.5 28.5 1.0
CAG A:JUT401 3.5 55.0 1.0
CG2 C:VAL190 3.6 31.9 1.0
O C:ASN188 3.6 28.2 1.0
ND2 C:ASN188 3.7 31.7 1.0
CAH A:JUT401 3.9 54.9 1.0
CG2 A:VAL169 4.0 31.0 1.0
CG C:ASN188 4.1 29.5 1.0
C C:ASN188 4.2 28.2 1.0
CE2 A:PHE284 4.2 37.7 1.0
C C:VAL187 4.2 29.1 1.0
CA C:ASN188 4.2 27.7 1.0
CB C:VAL190 4.4 32.9 1.0
CD1 A:LEU250 4.5 37.9 1.0
CB A:LEU250 4.6 36.7 1.0
N C:ASN188 4.6 27.5 1.0
CZ A:PHE284 4.6 36.4 1.0
CAD A:JUT401 4.7 57.2 1.0
CG2 A:THR271 4.8 29.4 1.0
N C:VAL190 5.0 30.8 1.0

Fluorine binding site 2 out of 8 in 6r8g

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Fluorine binding site 2 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:57.4
occ:1.00
 FAK A:JUT401 0.0 57.4 1.0
CAJ A:JUT401 1.4 55.3 1.0
CAI A:JUT401 2.3 54.8 1.0
CAL A:JUT401 2.5 55.8 1.0
FAM A:JUT401 2.7 58.7 1.0
ND2 C:ASN188 3.3 31.7 1.0
CG2 A:THR271 3.4 29.4 1.0
CAH A:JUT401 3.6 54.9 1.0
O A:PHE251 3.6 31.7 1.0
CAN A:JUT401 3.8 53.8 1.0
CB A:THR271 3.8 30.1 1.0
C A:PHE251 3.9 31.1 1.0
CA A:THR271 4.0 29.4 1.0
N A:PHE251 4.1 34.1 1.0
CG2 A:THR252 4.1 34.8 1.0
CAG A:JUT401 4.2 55.0 1.0
CG2 A:VAL169 4.2 31.0 1.0
N A:THR252 4.4 30.6 1.0
CB A:LEU250 4.4 36.7 1.0
CG C:ASN188 4.5 29.5 1.0
N A:ALA272 4.5 29.8 1.0
CA A:PHE251 4.5 35.6 1.0
C A:LEU250 4.5 37.5 1.0
O A:ALA272 4.7 26.5 1.0
CB C:ASN188 4.7 28.5 1.0
C A:THR271 4.8 30.2 1.0
CA A:LEU250 4.9 36.1 1.0

Fluorine binding site 3 out of 8 in 6r8g

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Fluorine binding site 3 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:53.4
occ:1.00
 FAM C:JUT402 0.0 53.4 1.0
CAL C:JUT402 1.3 56.3 1.0
CAJ C:JUT402 2.3 54.5 1.0
CAN C:JUT402 2.4 53.8 1.0
FAK C:JUT402 2.7 57.5 1.0
ND2 A:ASN188 3.3 29.3 1.0
CAI C:JUT402 3.5 53.4 1.0
CG2 C:VAL169 3.5 32.1 1.0
O A:ASN188 3.5 28.3 1.0
CB A:ASN188 3.5 28.6 1.0
CAG C:JUT402 3.6 55.6 1.0
CG2 A:VAL190 3.7 34.8 1.0
O A:VAL187 3.8 27.3 1.0
CG A:ASN188 3.9 29.5 1.0
CD2 C:LEU250 4.0 34.7 1.0
CAH C:JUT402 4.0 54.4 1.0
CE2 C:PHE284 4.2 37.5 1.0
C A:ASN188 4.2 28.9 1.0
CG2 C:THR271 4.3 34.5 1.0
CA A:ASN188 4.4 28.2 1.0
C A:VAL187 4.7 27.0 1.0
CB A:VAL190 4.8 33.5 1.0
CB C:LEU250 4.8 32.5 1.0
CZ C:PHE284 4.8 36.8 1.0
CG C:LEU250 4.8 36.7 1.0
CAD C:JUT402 4.8 61.1 1.0
CB C:VAL169 4.9 32.3 1.0
CB C:THR271 4.9 32.5 1.0
N A:ASN188 4.9 26.4 1.0
CD2 C:PHE284 5.0 37.4 1.0

Fluorine binding site 4 out of 8 in 6r8g

Go back to Fluorine Binding Sites List in 6r8g
Fluorine binding site 4 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F402

b:57.5
occ:1.00
 FAK C:JUT402 0.0 57.5 1.0
CAJ C:JUT402 1.3 54.5 1.0
CAI C:JUT402 2.2 53.4 1.0
CAL C:JUT402 2.4 56.3 1.0
FAM C:JUT402 2.7 53.4 1.0
O C:PHE251 3.3 28.0 1.0
ND2 A:ASN188 3.4 29.3 1.0
CAH C:JUT402 3.5 54.4 1.0
CG2 C:THR271 3.5 34.5 1.0
CB C:THR271 3.7 32.5 1.0
CAN C:JUT402 3.7 53.8 1.0
CA C:THR271 3.8 29.8 1.0
C C:PHE251 3.8 28.8 1.0
N C:PHE251 3.9 29.6 1.0
CAG C:JUT402 4.1 55.6 1.0
N C:ALA272 4.1 29.6 1.0
CG2 C:THR252 4.2 33.4 1.0
CB C:LEU250 4.3 32.5 1.0
O C:ALA272 4.3 28.9 1.0
C C:LEU250 4.3 29.9 1.0
CA C:PHE251 4.3 30.0 1.0
N C:THR252 4.4 27.0 1.0
C C:THR271 4.4 29.5 1.0
CG A:ASN188 4.6 29.5 1.0
CG2 C:VAL169 4.6 32.1 1.0
CA C:LEU250 4.7 29.1 1.0
CG C:LEU250 4.8 36.7 1.0
CD2 C:LEU250 4.8 34.7 1.0
CB A:ASN188 4.9 28.6 1.0
O C:LEU250 5.0 31.7 1.0
N C:THR271 5.0 27.4 1.0

Fluorine binding site 5 out of 8 in 6r8g

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Fluorine binding site 5 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:47.3
occ:1.00
 FAM D:JUT401 0.0 47.3 1.0
CAL D:JUT401 1.4 42.0 1.0
CAJ D:JUT401 2.3 42.1 1.0
CAN D:JUT401 2.6 39.5 1.0
FAK D:JUT401 2.7 42.1 1.0
O D:ASN188 3.2 28.9 1.0
ND2 D:ASN188 3.3 32.1 1.0
CG2 B:VAL169 3.4 26.9 1.0
CB D:ASN188 3.4 28.0 1.0
CG2 D:VAL190 3.5 28.2 1.0
O D:VAL187 3.5 22.8 1.0
CAI D:JUT401 3.6 43.3 1.0
CAG D:JUT401 3.8 43.0 1.0
CG D:ASN188 3.8 30.1 1.0
C D:ASN188 4.0 26.5 1.0
CAH D:JUT401 4.1 42.4 1.0
CA D:ASN188 4.2 26.0 1.0
C D:VAL187 4.4 23.2 1.0
CE2 B:PHE284 4.4 30.9 1.0
CB D:VAL190 4.5 27.1 1.0
CG2 B:THR271 4.6 26.2 1.0
N D:ASN188 4.7 24.4 1.0
CB B:VAL169 4.8 27.2 1.0
N D:VAL190 4.9 23.8 1.0
CB B:LEU250 4.9 31.2 1.0
OD1 D:ASN188 5.0 30.0 1.0
CZ B:PHE284 5.0 29.0 1.0

Fluorine binding site 6 out of 8 in 6r8g

Go back to Fluorine Binding Sites List in 6r8g
Fluorine binding site 6 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:42.1
occ:1.00
 FAK D:JUT401 0.0 42.1 1.0
CAJ D:JUT401 1.3 42.1 1.0
CAI D:JUT401 2.2 43.3 1.0
CAL D:JUT401 2.4 42.0 1.0
FAM D:JUT401 2.7 47.3 1.0
ND2 D:ASN188 3.2 32.1 1.0
O B:PHE251 3.4 27.9 1.0
CAH D:JUT401 3.5 42.4 1.0
CG2 B:THR271 3.5 26.2 1.0
CAN D:JUT401 3.7 39.5 1.0
C B:PHE251 3.7 25.9 1.0
N B:PHE251 3.9 29.2 1.0
CB B:THR271 3.9 26.9 1.0
CAG D:JUT401 4.0 43.0 1.0
CA B:THR271 4.1 26.6 1.0
CG2 B:THR252 4.2 27.5 1.0
CA B:PHE251 4.3 28.0 1.0
N B:THR252 4.3 26.1 1.0
C B:LEU250 4.3 31.5 1.0
CB B:LEU250 4.3 31.2 1.0
CG2 B:VAL169 4.4 26.9 1.0
CG D:ASN188 4.4 30.1 1.0
N B:ALA272 4.5 26.1 1.0
O B:ALA272 4.6 25.7 1.0
CB D:ASN188 4.7 28.0 1.0
CA B:LEU250 4.8 31.5 1.0
C B:THR271 4.8 26.6 1.0
O B:LEU250 4.9 31.4 1.0

Fluorine binding site 7 out of 8 in 6r8g

Go back to Fluorine Binding Sites List in 6r8g
Fluorine binding site 7 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F402

b:38.9
occ:1.00
 FAM D:JUT402 0.0 38.9 1.0
CAL D:JUT402 1.4 38.8 1.0
CAJ D:JUT402 2.2 38.4 1.0
FAK D:JUT402 2.4 45.8 1.0
CAN D:JUT402 2.7 38.3 1.0
ND2 B:ASN188 3.0 25.9 1.0
O B:ASN188 3.2 26.3 1.0
CB B:ASN188 3.3 24.6 1.0
CG2 D:VAL169 3.4 25.2 1.0
CAI D:JUT402 3.4 39.8 1.0
O B:VAL187 3.6 22.1 1.0
CG2 B:VAL190 3.7 31.8 1.0
CG B:ASN188 3.7 26.0 1.0
CAG D:JUT402 3.9 38.2 1.0
C B:ASN188 4.0 25.7 1.0
CAH D:JUT402 4.0 39.3 1.0
CA B:ASN188 4.2 24.7 1.0
CG2 D:THR271 4.4 29.8 1.0
C B:VAL187 4.5 22.6 1.0
CE2 D:PHE284 4.6 31.5 1.0
CB B:VAL190 4.7 29.4 1.0
N B:ASN188 4.8 23.3 1.0
OD1 B:ASN188 4.8 23.4 1.0
CB D:VAL169 4.8 25.0 1.0
CB D:LEU250 4.9 27.6 1.0
CD1 D:LEU250 4.9 32.9 1.0
N B:VAL190 5.0 27.0 1.0

Fluorine binding site 8 out of 8 in 6r8g

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Fluorine binding site 8 out of 8 in the Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine


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 Malate Dehydrogenase From Plasmodium Falciparum in Complex with 4-(3,4-Difluorophenyl)Thiazol-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F402

b:45.8
occ:1.00
 FAK D:JUT402 0.0 45.8 1.0
CAJ D:JUT402 1.3 38.4 1.0
CAI D:JUT402 2.2 39.8 1.0
CAL D:JUT402 2.4 38.8 1.0
FAM D:JUT402 2.4 38.9 1.0
ND2 B:ASN188 3.0 25.9 1.0
CAH D:JUT402 3.5 39.3 1.0
CG2 D:THR271 3.6 29.8 1.0
O D:PHE251 3.7 28.7 1.0
CAN D:JUT402 3.8 38.3 1.0
CB D:THR271 3.9 28.7 1.0
CA D:THR271 4.0 28.0 1.0
C D:PHE251 4.1 27.8 1.0
N D:PHE251 4.2 25.6 1.0
CAG D:JUT402 4.2 38.2 1.0
CG B:ASN188 4.2 26.0 1.0
CG2 D:THR252 4.2 31.6 1.0
CG2 D:VAL169 4.3 25.2 1.0
CB D:LEU250 4.3 27.6 1.0
N D:ALA272 4.4 26.3 1.0
CB B:ASN188 4.5 24.6 1.0
C D:LEU250 4.6 26.3 1.0
N D:THR252 4.6 28.5 1.0
CA D:PHE251 4.6 26.2 1.0
O D:ALA272 4.6 24.2 1.0
C D:THR271 4.7 28.4 1.0
CA D:LEU250 4.9 26.3 1.0
O B:ASN188 5.0 26.3 1.0

Reference:

A.R.Romero, V.Calderone, S.Lunev, M.Groves, G.Popowicz, A.Domling, M.Sattler. Crystal Structure of Malate Dehydrogenase From Plasmodium Falciparum in Complex with Small Molecule at 2.0 Angstroms Resolution To Be Published.
Page generated: Fri Aug 2 01:08:01 2024

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