Atomistry » Fluorine » PDB 2ihk-2jxr » 2j51
Atomistry »
  Fluorine »
    PDB 2ihk-2jxr »
      2j51 »

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

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy