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Fluorine in PDB 2j51: Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide

Enzymatic activity of Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide

All present enzymatic activity of Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide, PDB code: 2j51 was solved by A.C.W.Pike, P.Rellos, O.Fedorov, T.Keates, E.Salah, P.Savitsky, E.Papagrigoriou, A.P.Turnbull, J.E.Debreczeni, F.Von Delft, C.Arrowsmith, A.Edwards, J.Weigelt, M.Sundstrom, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.00 / 2.1
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 101.195, 101.195, 177.173, 90.00, 90.00, 120.00
R / Rfree (%) 20.1 / 23.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide (pdb code 2j51). 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 STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide, PDB code: 2j51:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2j51

Go back to Fluorine Binding Sites List in 2j51
Fluorine binding site 1 out of 2 in the Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide


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 STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1314

b:49.4
occ:1.00
 FAF A:DKI1314 0.0 49.4 1.0
CAU A:DKI1314 1.3 51.6 1.0
CAI A:DKI1314 2.3 51.7 1.0
CAZ A:DKI1314 2.4 52.6 1.0
NAQ A:DKI1314 2.8 51.2 1.0
CD2 A:LEU162 3.2 50.3 1.0
O A:HOH2063 3.5 43.2 1.0
CAS A:DKI1314 3.5 48.3 1.0
O A:GLY159 3.6 51.0 1.0
CAH A:DKI1314 3.6 52.0 1.0
CAV A:DKI1314 3.6 53.9 1.0
CD1 A:LEU162 3.9 50.9 1.0
CG A:LEU162 4.0 51.4 1.0
CAJ A:DKI1314 4.1 53.1 1.0
CB A:ALA172 4.2 51.8 1.0
SAE A:DKI1314 4.2 45.8 1.0
NBA A:DKI1314 4.2 46.7 1.0
OD1 A:ASN160 4.3 50.9 1.0
NAP A:DKI1314 4.5 45.6 1.0
CA A:ASN160 4.5 50.2 1.0
C A:GLY159 4.7 49.9 1.0
O A:HOH2150 4.8 43.4 1.0
FAG A:DKI1314 4.8 56.4 1.0

Fluorine binding site 2 out of 2 in 2j51

Go back to Fluorine Binding Sites List in 2j51
Fluorine binding site 2 out of 2 in the Crystal Structure of Human STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide


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 STE20-Like Kinase Bound to 5- Amino-3-((4-(Aminosulfonyl)Phenyl)Amino)-N-(2,6- Difluorophenyl)-1H-1,2,4-Triazole-1-Carbothioamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1314

b:56.4
occ:1.00
 FAG A:DKI1314 0.0 56.4 1.0
CAV A:DKI1314 1.3 53.9 1.0
CAJ A:DKI1314 2.3 53.1 1.0
CAZ A:DKI1314 2.4 52.6 1.0
NAQ A:DKI1314 2.9 51.2 1.0
CG1 A:VAL48 3.2 52.5 1.0
CG2 A:VAL48 3.2 52.5 1.0
CAS A:DKI1314 3.4 48.3 1.0
CAH A:DKI1314 3.6 52.0 1.0
CAU A:DKI1314 3.7 51.6 1.0
SAE A:DKI1314 3.7 45.8 1.0
CB A:VAL48 3.7 53.0 1.0
O A:HOH2150 3.7 43.4 1.0
CG A:LYS63 3.8 52.4 1.0
CAI A:DKI1314 4.1 51.7 1.0
CD A:LYS63 4.2 53.1 1.0
NBA A:DKI1314 4.5 46.7 1.0
O A:HOH2071 4.6 43.3 1.0
FAF A:DKI1314 4.8 49.4 1.0
CB A:ALA61 4.8 46.9 1.0
NZ A:LYS63 4.8 56.2 1.0
NAP A:DKI1314 4.9 45.6 1.0

Reference:

A.C.W.Pike, P.Rellos, F.H.Niesen, A.Turnbull, A.W.Oliver, S.A.Parker, B.E.Turk, L.H.Pearl, S.Knapp. Activation Segment Dimerization: A Mechanism For Kinase Autophosphorylation of Non-Consensus Sites. Embo J. V. 27 704 2008.
ISSN: ISSN 0261-4189
PubMed: 18239682
DOI: 10.1038/EMBOJ.2008.8
Page generated: Wed Jul 31 14:58:35 2024

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