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Chlorine in PDB 5bq0: Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide

Enzymatic activity of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide

All present enzymatic activity of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide, PDB code: 5bq0 was solved by J.K.Muckelbauer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.38 / 1.57
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.797, 104.999, 38.004, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide (pdb code 5bq0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide, PDB code: 5bq0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5bq0

Go back to Chlorine Binding Sites List in 5bq0
Chlorine binding site 1 out of 2 in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:23.7
occ:0.50
 CL1 A:4US701 0.0 23.7 0.5
C25 A:4US701 1.7 21.2 0.5
C21 A:4US701 1.8 20.7 0.5
H20 A:4US701 1.8 20.2 0.5
C15 A:4US701 2.1 18.2 0.5
C3 A:4US701 2.6 16.4 0.5
C22 A:4US701 2.7 22.2 0.5
C24 A:4US701 2.7 21.0 0.5
C15 A:4US701 2.7 17.8 0.5
H8 A:4US701 2.7 16.9 0.5
H23 A:4US701 2.8 20.5 0.5
C2 A:4US701 3.0 15.6 0.5
H8 A:4US701 3.1 12.2 0.5
C3 A:4US701 3.1 12.0 0.5
C25 A:4US701 3.1 20.9 0.5
C13 A:4US701 3.2 17.5 0.5
C9 A:4US701 3.2 16.6 0.5
H21 A:4US701 3.2 22.3 0.5
N A:CYS481 3.2 12.8 1.0
C2 A:4US701 3.4 11.6 0.5
CB A:CYS481 3.4 16.1 0.5
CB A:CYS481 3.4 15.6 0.5
C9 A:4US701 3.5 10.9 0.5
C13 A:4US701 3.5 12.4 0.5
C23 A:4US701 3.5 22.1 0.5
O A:HOH1003 3.6 24.4 1.0
C4 A:4US701 3.6 16.0 0.5
C24 A:4US701 3.7 21.3 0.5
CA A:CYS481 3.7 13.7 0.5
CA A:CYS481 3.8 13.4 0.5
CD2 A:LEU528 3.8 16.2 1.0
C A:GLY480 3.9 13.4 1.0
C23 A:4US701 4.0 22.4 0.5
C21 A:4US701 4.0 19.4 0.5
C4 A:4US701 4.0 9.7 0.5
H1 A:4US701 4.0 15.9 0.5
CA A:GLY480 4.1 9.8 1.0
SG A:CYS481 4.1 20.4 0.5
C1 A:4US701 4.2 15.9 0.5
O A:HOH811 4.3 27.6 1.0
H1 A:4US701 4.4 9.7 0.5
C12 A:4US701 4.4 19.7 0.5
O A:HOH1020 4.4 51.8 1.0
C8 A:4US701 4.4 17.8 0.5
C1 A:4US701 4.4 8.6 0.5
H22 A:4US701 4.4 22.6 0.5
CL1 A:4US701 4.4 21.5 0.5
C22 A:4US701 4.5 22.6 0.5
C8 A:4US701 4.6 10.7 0.5
C12 A:4US701 4.6 12.9 0.5
C5 A:4US701 4.6 16.1 0.5
H23 A:4US701 4.7 21.4 0.5
H22 A:4US701 4.8 22.8 0.5
H7 A:4US701 4.8 19.3 0.5
H20 A:4US701 4.8 19.0 0.5
N2 A:4US701 4.8 15.3 0.5
C6 A:4US701 4.9 15.6 0.5
SG A:CYS481 4.9 20.9 0.5
O A:GLY480 4.9 13.1 1.0
C5 A:4US701 4.9 7.5 0.5
O A:HOH1085 4.9 65.1 1.0

Chlorine binding site 2 out of 2 in 5bq0

Go back to Chlorine Binding Sites List in 5bq0
Chlorine binding site 2 out of 2 in the Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Bruton Agammaglobulinemia Tyrosine Kinase Complexed with Bms-824171 Aka 6-[(3R)-3-(4-Tert-Bu Tylbenzamido) Piperidin-1-Yl]-2-{[4-(Morpholine-4-Carbonyl) Phenyl]Amino}Pyridine- 3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:21.5
occ:0.50
 CL1 A:4US701 0.0 21.5 0.5
H20 A:4US701 1.3 19.0 0.5
C21 A:4US701 1.4 19.4 0.5
C25 A:4US701 1.7 20.9 0.5
C15 A:4US701 2.1 17.8 0.5
C22 A:4US701 2.1 22.6 0.5
H21 A:4US701 2.6 23.2 0.5
C24 A:4US701 2.7 21.3 0.5
C15 A:4US701 2.7 18.2 0.5
H23 A:4US701 2.8 21.4 0.5
C3 A:4US701 2.8 12.0 0.5
H8 A:4US701 2.9 12.2 0.5
C25 A:4US701 3.0 21.2 0.5
C3 A:4US701 3.1 16.4 0.5
C23 A:4US701 3.1 22.4 0.5
H8 A:4US701 3.2 16.9 0.5
N A:GLY409 3.3 23.5 1.0
C A:LEU408 3.3 23.9 1.0
C2 A:4US701 3.4 11.6 0.5
C2 A:4US701 3.4 15.6 0.5
CA A:GLY409 3.4 24.6 1.0
C24 A:4US701 3.5 21.0 0.5
C13 A:4US701 3.5 12.4 0.5
O A:LEU408 3.5 23.7 1.0
C13 A:4US701 3.6 17.5 0.5
CB A:LEU408 3.6 14.4 1.0
C9 A:4US701 3.6 16.6 0.5
C9 A:4US701 3.7 10.9 0.5
C A:GLY409 3.7 30.4 1.0
CB A:VAL416 3.7 23.5 1.0
C4 A:4US701 3.7 9.7 0.5
O A:GLY409 3.9 29.3 1.0
H1 A:4US701 3.9 9.7 0.5
C23 A:4US701 4.0 22.1 0.5
C4 A:4US701 4.0 16.0 0.5
C21 A:4US701 4.0 20.7 0.5
H22 A:4US701 4.0 22.8 0.5
CA A:LEU408 4.1 16.7 1.0
CG2 A:VAL416 4.1 22.9 1.0
CG1 A:VAL416 4.1 23.1 1.0
H1 A:4US701 4.3 15.9 0.5
N A:THR410 4.3 29.0 1.0
O A:HOH900 4.4 24.2 1.0
CL1 A:4US701 4.4 23.7 0.5
H23 A:4US701 4.5 20.5 0.5
C22 A:4US701 4.5 22.2 0.5
C1 A:4US701 4.5 15.9 0.5
C1 A:4US701 4.6 8.6 0.5
C12 A:4US701 4.6 19.7 0.5
C12 A:4US701 4.6 12.9 0.5
C8 A:4US701 4.7 17.8 0.5
O A:VAL416 4.8 18.8 1.0
H22 A:4US701 4.8 22.6 0.5
CA A:VAL416 4.8 19.6 1.0
C5 A:4US701 4.9 7.5 0.5
H20 A:4US701 4.9 20.2 0.5
C8 A:4US701 4.9 10.7 0.5
C5 A:4US701 4.9 16.1 0.5
CG A:LEU408 5.0 16.6 1.0
H7 A:4US701 5.0 12.7 0.5

Reference:

Q.Liu, D.G.Batt, J.S.Lippy, N.Surti, A.J.Tebben, J.K.Muckelbauer, L.Chen, Y.An, C.Chang, M.Pokross, Z.Yang, H.Wang, J.R.Burke, P.H.Carter, J.A.Tino. Design and Synthesis of Carbazole Carboxamides As Promising Inhibitors of Bruton'S Tyrosine Kinase (Btk) and Janus Kinase 2 (JAK2). Bioorg.Med.Chem.Lett. V. 25 4265 2015.
ISSN: ESSN 1464-3405
PubMed: 26320619
DOI: 10.1016/J.BMCL.2015.07.102
Page generated: Fri Jul 26 05:37:39 2024

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