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Fluorine in PDB 2w4o: Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)

Enzymatic activity of Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)

All present enzymatic activity of Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide):
2.7.11.17;

Protein crystallography data

The structure of Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide), PDB code: 2w4o was solved by J.R.C.Muniz, P.Rellos, O.Gileadi, O.Fedorov, P.Filippakopoulos, E.Salah, A.Pike, C.Phillips, F.Niesen, L.Shrestha, N.Burgess-Brown, A.Bullock, G.Berridge, F.Von Delft, A.M.Edwards, C.Bountra, C.H.Arrowsmith, J.Weigelt, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.38 / 2.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.400, 70.810, 99.151, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 23.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide) (pdb code 2w4o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide), PDB code: 2w4o:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2w4o

Go back to Fluorine Binding Sites List in 2w4o
Fluorine binding site 1 out of 2 in the Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)


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 Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1338

b:43.5
occ:1.00
 FAF A:DKI1338 0.0 43.5 1.0
CAU A:DKI1338 1.4 38.7 1.0
CAZ A:DKI1338 2.3 35.7 1.0
CAI A:DKI1338 2.4 38.7 1.0
SAE A:DKI1338 2.7 38.8 1.0
CAS A:DKI1338 2.9 29.1 1.0
NAQ A:DKI1338 2.9 35.5 1.0
CB A:ALA184 3.2 37.4 1.0
CAV A:DKI1338 3.5 37.3 1.0
O A:GLU168 3.6 30.1 1.0
CAH A:DKI1338 3.6 36.6 1.0
CD1 A:LEU171 3.8 30.2 1.0
CA A:ASN169 3.9 30.6 1.0
CB A:ASN169 4.0 31.4 1.0
CAJ A:DKI1338 4.1 36.6 1.0
NBA A:DKI1338 4.1 28.5 1.0
CG A:LEU171 4.4 28.6 1.0
C A:GLU168 4.5 30.8 1.0
CA A:ALA184 4.6 37.2 1.0
N A:ASN169 4.7 30.6 1.0
FAG A:DKI1338 4.7 38.6 1.0
OD2 A:ASP185 4.7 55.1 1.0
CG A:ASP185 4.7 55.5 1.0
OD1 A:ASP185 4.8 55.9 1.0
C A:ASN169 4.8 29.5 1.0
O A:HOH2055 4.8 35.7 1.0
CD2 A:LEU171 4.8 26.8 1.0
NAP A:DKI1338 4.8 28.3 1.0
CAT A:DKI1338 4.9 25.3 1.0
NAA A:DKI1338 5.0 26.8 1.0
O A:ASN169 5.0 30.2 1.0
C A:ALA184 5.0 39.5 1.0

Fluorine binding site 2 out of 2 in 2w4o

Go back to Fluorine Binding Sites List in 2w4o
Fluorine binding site 2 out of 2 in the Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide)


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 Human CAMK4 in Complex with 4-Amino(Sulfamoyl- Phenylamino)-Triazole-Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1338

b:38.6
occ:1.00
 FAG A:DKI1338 0.0 38.6 1.0
CAV A:DKI1338 1.3 37.3 1.0
CAJ A:DKI1338 2.3 36.6 1.0
CAZ A:DKI1338 2.3 35.7 1.0
NAQ A:DKI1338 2.5 35.5 1.0
N A:GLY53 3.4 50.5 1.0
CA A:GLY53 3.4 50.4 1.0
C A:LEU52 3.4 59.8 1.0
O A:LEU52 3.5 59.9 1.0
CAU A:DKI1338 3.5 38.7 1.0
CG1 A:VAL60 3.5 34.8 1.0
CAH A:DKI1338 3.6 36.6 1.0
CB A:VAL60 3.6 35.7 1.0
CB A:LEU52 3.7 59.2 1.0
CAS A:DKI1338 3.8 29.1 1.0
O A:HOH2113 4.0 37.8 1.0
CAI A:DKI1338 4.1 38.7 1.0
C A:GLY53 4.2 51.1 1.0
CA A:LEU52 4.2 59.5 1.0
CG2 A:VAL60 4.2 33.7 1.0
O A:HOH2055 4.4 35.7 1.0
NAP A:DKI1338 4.4 28.3 1.0
NBA A:DKI1338 4.5 28.5 1.0
O A:HOH2023 4.5 38.6 1.0
SAE A:DKI1338 4.6 38.8 1.0
FAF A:DKI1338 4.7 43.5 1.0
O A:GLY53 4.7 51.9 1.0
N A:ARG54 4.8 82.6 1.0
CA A:VAL60 4.9 36.3 1.0
O A:VAL60 4.9 35.1 1.0
CG A:LEU52 4.9 59.2 1.0
CAK A:DKI1338 5.0 35.5 1.0

Reference:

J.R.C.Muniz, P.Rellos, O.Gileadi, O.Fedorov, P.Filippakopoulos, E.Salah, A.Pike, C.Phillips, F.Niesen, L.Shrestha, N.Burgess-Brown, A.Bullock, G.Berridge, F.Von Delft, A.M.Edwards, C.Bountra, C.H.Arrowsmith, J.Weigelt, S.Knapp. Crystal Structure of Human CAMK4 in Complex with 4-Amino(Sulfamoyl-Phenylamino)-Triazole- Carbothioic Acid (2,6-Difluoro-Phenyl)-Amide) To Be Published.
Page generated: Wed Jul 31 16:22:50 2024

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