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Bromine in PDB 4nfn: Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol

Enzymatic activity of Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol

All present enzymatic activity of Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol:
2.7.11.1;

Protein crystallography data

The structure of Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol, PDB code: 4nfn was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.20 / 1.42
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 169.490, 39.910, 50.530, 90.00, 105.34, 90.00
R / Rfree (%) 18.5 / 20.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol (pdb code 4nfn). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol, PDB code: 4nfn:

Bromine binding site 1 out of 1 in 4nfn

Go back to Bromine Binding Sites List in 4nfn
Bromine binding site 1 out of 1 in the Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Human Tau Tubulin Kinase 1 (TTBK1) Complexed with 3-({5-[(4-Amino-4- Methylpiperidin-1-Yl)Methyl]Pyrrolo[2,1-F][1,2,4]Triazin-4-Yl}Amino)- 5-Bromophenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:15.9
occ:0.67
 BR27 A:2KC401 0.0 15.9 0.7
C22 A:2KC401 1.9 16.6 1.0
C23 A:2KC401 2.8 17.7 1.0
C21 A:2KC401 2.9 16.8 1.0
H44 A:2KC401 2.9 17.8 0.0
H43 A:2KC401 3.0 16.9 0.0
O A:VAL105 3.6 15.5 1.0
N A:LYS63 3.7 15.2 1.0
O A:ALA61 3.7 15.8 1.0
CB A:LYS63 3.7 17.6 1.0
CG A:MET107 3.8 18.5 1.0
CG1 A:VAL105 4.0 20.4 1.0
C A:ALA61 4.0 16.3 1.0
N A:MET107 4.1 14.0 1.0
C18 A:2KC401 4.1 16.9 1.0
C A:LEU62 4.2 16.3 1.0
C20 A:2KC401 4.2 16.5 1.0
C A:VAL105 4.2 16.2 1.0
SD A:MET107 4.2 20.4 1.0
N A:LEU62 4.2 14.8 1.0
CB A:ALA61 4.3 15.4 1.0
CA A:LEU62 4.3 14.5 1.0
CA A:LYS63 4.3 14.4 1.0
CE A:MET107 4.4 20.6 1.0
CB A:MET107 4.5 16.5 1.0
CA A:VAL106 4.6 14.8 1.0
C A:VAL106 4.6 15.4 1.0
C19 A:2KC401 4.7 15.3 1.0
N A:VAL106 4.7 15.6 1.0
CG2 A:VAL105 4.7 19.5 1.0
CB A:VAL105 4.8 19.5 1.0
CA A:ALA61 4.8 14.5 1.0
CA A:MET107 4.8 14.3 1.0
O A:HOH589 4.9 25.9 1.0
O A:LEU62 5.0 16.6 1.0

Reference:

S.E.Kiefer, C.J.Chang, S.R.Kimura, M.Gao, D.Xie, Y.Zhang, G.Zhang, M.B.Gill, H.Mastalerz, L.A.Thompson, A.M.Cacace, S.Sheriff. The Structure of Human Tau-Tubulin Kinase 1 Both in the Apo Form and in Complex with An Inhibitor. Acta Crystallogr F Struct V. 70 173 2014BIOL Commun.
ISSN: ISSN 1744-3091
PubMed: 24637750
DOI: 10.1107/S2053230X14000144
Page generated: Wed Jul 10 22:07:13 2024

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