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Chlorine in PDB 4pv0: Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor

Enzymatic activity of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor

All present enzymatic activity of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor:
2.7.10.2;

Protein crystallography data

The structure of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor, PDB code: 4pv0 was solved by E.B.Lansdon, S.A.Mitchell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.49 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 39.788, 84.972, 90.308, 90.00, 90.00, 90.00
R / Rfree (%) 22.8 / 28.2

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor (pdb code 4pv0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor, PDB code: 4pv0:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4pv0

Go back to Chlorine Binding Sites List in 4pv0
Chlorine binding site 1 out of 5 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor


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 Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl702

b:74.3
occ:1.00
 NH2 A:ARG493 3.6 38.9 1.0
NH1 A:ARG493 3.9 37.6 1.0
OH A:TYR526 4.1 44.2 1.0
CB A:ALA528 4.2 42.7 1.0
CZ A:ARG493 4.2 37.9 1.0
O A:THR530 4.2 72.9 1.0
NE1 A:TRP534 4.3 55.5 1.0
CE2 A:TYR526 4.4 37.0 1.0
CZ2 A:TRP534 4.6 55.0 1.0
CZ A:TYR526 4.7 38.7 1.0
CA A:ALA528 4.8 38.5 1.0
CE2 A:TRP534 4.9 54.5 1.0

Chlorine binding site 2 out of 5 in 4pv0

Go back to Chlorine Binding Sites List in 4pv0
Chlorine binding site 2 out of 5 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor


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 Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl703

b:75.4
occ:1.00
 NH2 A:ARG367 3.7 57.7 1.0
N A:LEU372 3.7 53.6 1.0
NH1 A:ARG367 4.0 48.0 1.0
O A:LEU372 4.3 61.0 1.0
CZ A:ARG367 4.3 54.8 1.0
O A:LEU370 4.4 53.5 1.0
CA A:THR371 4.4 47.6 1.0
CB A:LEU372 4.5 56.6 1.0
CA A:LEU372 4.6 54.8 1.0
C A:THR371 4.6 52.6 1.0
CG2 A:THR371 4.7 54.9 1.0
C A:LEU372 4.9 57.9 1.0
CG A:LEU372 5.0 56.8 1.0

Chlorine binding site 3 out of 5 in 4pv0

Go back to Chlorine Binding Sites List in 4pv0
Chlorine binding site 3 out of 5 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl704

b:56.9
occ:1.00
 N A:VAL536 3.4 37.8 1.0
N A:LYS537 3.4 34.5 1.0
C A:PRO535 3.7 36.8 1.0
CG A:LYS537 3.8 34.4 1.0
CB A:LYS537 3.8 34.6 1.0
CA A:PRO535 3.9 44.5 1.0
CZ3 A:TRP538 3.9 33.4 1.0
CD A:LYS537 4.0 33.7 1.0
CA A:VAL536 4.2 37.7 1.0
CE3 A:TRP538 4.2 25.6 1.0
CA A:LYS537 4.2 30.3 1.0
C A:VAL536 4.3 33.8 1.0
CB A:VAL536 4.4 45.4 1.0
O A:TRP534 4.4 51.3 1.0
O A:PRO535 4.5 35.8 1.0
CE A:LYS537 4.7 40.3 1.0
CB A:PRO535 4.8 39.2 1.0
N A:PRO535 5.0 48.2 1.0

Chlorine binding site 4 out of 5 in 4pv0

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Chlorine binding site 4 out of 5 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl705

b:79.8
occ:1.00
 OH A:TYR631 3.3 55.0 1.0
CE1 A:TYR631 4.0 47.8 1.0
CZ A:TYR631 4.1 52.3 1.0
CE1 A:HIS476 4.1 36.2 1.0
O A:HOH830 4.3 46.1 1.0
ND1 A:HIS476 4.6 36.4 1.0
O A:HOH854 4.7 40.6 1.0
CE A:MET480 4.8 40.7 1.0
SD A:MET480 4.9 42.1 1.0

Chlorine binding site 5 out of 5 in 4pv0

Go back to Chlorine Binding Sites List in 4pv0
Chlorine binding site 5 out of 5 in the Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Spleen Tyrosine Kinase (Syk) in Complex with An Imidazopyrazine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl706

b:65.2
occ:1.00
 NE2 A:GLN391 3.6 67.5 1.0
CG1 A:VAL396 4.0 50.5 1.0
CD A:GLN391 4.3 66.4 1.0
O A:MET392 4.3 59.7 1.0
O A:VAL395 4.5 57.3 1.0
C A:VAL395 4.8 56.0 1.0
CB A:GLN391 4.8 53.3 1.0
CG A:GLN391 4.9 57.2 1.0
OE1 A:GLN391 4.9 62.3 1.0
N A:VAL395 5.0 55.8 1.0

Reference:

K.S.Currie, J.E.Kropf, T.Lee, P.Blomgren, J.Xu, Z.Zhao, S.Gallion, J.A.Whitney, D.Maclin, E.B.Lansdon, P.Maciejewski, A.M.Rossi, H.Rong, J.Macaluso, J.Barbosa, J.A.Di Paolo, S.A.Mitchell. Discovery of Gs-9973, A Selective and Orally Efficacious Inhibitor of Spleen Tyrosine Kinase. J.Med.Chem. V. 57 3856 2014.
ISSN: ISSN 0022-2623
PubMed: 24779514
DOI: 10.1021/JM500228A
Page generated: Sat Dec 12 11:03:56 2020

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