Chlorine in PDB 7aaz: Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor

Enzymatic activity of Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor

All present enzymatic activity of Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor, PDB code: 7aaz was solved by A.Pflug, M.Schimpl, W.Mccoull, J.W.M.Nissink, R.C.Overman, P.B.Rawlins, C.Truman, E.Underwood, J.Warwicker, J.Winter-Holt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.25 / 1.86
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.629, 78.629, 137.470, 90.00, 90.00, 90.00
R / Rfree (%) 18.8 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor (pdb code 7aaz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor, PDB code: 7aaz:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7aaz

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Chlorine binding site 1 out of 6 in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine 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 Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:48.1
occ:1.00
 NH1 A:ARG732 3.1 49.8 1.0
N A:ARG651 3.1 33.3 1.0
NH2 A:ARG732 3.3 51.1 1.0
CZ A:ARG732 3.6 49.6 1.0
CB A:ARG651 3.7 41.7 1.0
CG A:PRO672 3.8 35.8 1.0
CA A:ILE650 3.9 29.0 1.0
C A:ILE650 3.9 29.7 1.0
CA A:ARG651 3.9 35.8 1.0
CG1 A:ILE650 4.1 31.0 1.0
O A:ARG651 4.1 36.0 1.0
O A:VAL649 4.2 29.1 1.0
C A:ARG651 4.5 33.5 1.0
CE A:MET674 4.6 52.0 1.0
CB A:ILE650 4.6 30.1 1.0
CD A:PRO672 4.8 32.5 1.0
CB A:PRO672 4.8 33.2 1.0
N A:ILE650 4.9 27.5 1.0
NE A:ARG732 5.0 49.0 1.0
O A:HOH1076 5.0 39.1 1.0

Chlorine binding site 2 out of 6 in 7aaz

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Chlorine binding site 2 out of 6 in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine 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 Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:36.1
occ:1.00
 N A:GLN821 3.4 21.1 1.0
CA A:LYS820 3.7 21.5 1.0
CB A:LYS820 3.8 23.5 1.0
OH A:TYR830 3.9 25.6 1.0
C A:LYS820 4.1 21.9 1.0
CG A:LYS820 4.1 26.4 1.0
CB A:GLN821 4.1 24.3 1.0
CA A:GLN821 4.3 23.9 1.0
CZ A:TYR830 4.5 24.4 1.0
CE2 A:TYR830 4.6 26.2 1.0

Chlorine binding site 3 out of 6 in 7aaz

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Chlorine binding site 3 out of 6 in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine 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 Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:37.4
occ:1.00
 O A:HOH1096 2.9 42.9 1.0
NH2 A:ARG727 3.1 33.4 1.0
O A:HOH1003 3.1 30.5 1.0
NH1 A:ARG727 3.3 46.1 1.0
N2 A:R6K901 3.4 27.8 1.0
C22 A:R6K901 3.5 25.6 1.0
CZ A:ARG727 3.6 44.0 1.0
C29 A:R6K901 3.7 31.0 1.0
C18 A:R6K901 3.9 31.9 1.0
C19 A:R6K901 4.2 30.3 1.0
C26 A:R6K901 4.3 29.2 1.0
SD A:MET730 4.3 32.1 1.0
CB A:ASP678 4.3 24.9 1.0
C23 A:R6K901 4.3 26.0 1.0
C17 A:R6K901 4.4 35.1 1.0
C21 A:R6K901 4.4 27.2 1.0
C20 A:R6K901 4.4 29.3 1.0
CE A:MET730 4.4 31.8 1.0
OD1 A:ASP678 4.5 28.9 1.0
N6 A:R6K901 4.5 32.2 1.0
N A:ASP678 4.7 23.3 1.0
CG A:ASP678 4.8 27.3 1.0
C16 A:R6K901 4.8 32.7 1.0
CG2 A:VAL601 4.8 37.5 1.0
NE A:ARG727 4.9 44.4 1.0
C28 A:R6K901 5.0 40.0 1.0

Chlorine binding site 4 out of 6 in 7aaz

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Chlorine binding site 4 out of 6 in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine 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 Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:57.4
occ:1.00
 NH2 A:ARG584 3.2 51.4 1.0
N A:LEU589 3.2 46.9 1.0
NH1 A:ARG584 3.5 49.9 1.0
O A:LEU587 3.7 42.4 1.0
CA A:ILE588 3.8 49.4 1.0
CB A:LEU589 3.8 48.9 1.0
CZ A:ARG584 3.9 48.2 1.0
CG A:LEU589 3.9 51.1 1.0
C A:ILE588 4.0 46.9 1.0
CA A:LEU589 4.1 50.4 1.0
CD1 A:LEU589 4.4 52.6 1.0
CG2 A:ILE588 4.5 50.4 1.0
C A:LEU587 4.5 46.0 1.0
N A:ILE588 4.6 44.8 1.0
O A:LEU589 4.7 51.1 1.0
CB A:ILE588 4.7 50.8 1.0
C A:LEU589 4.9 49.5 1.0

Chlorine binding site 5 out of 6 in 7aaz

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Chlorine binding site 5 out of 6 in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine 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 Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl906

b:35.0
occ:0.50
 NH2 A:ARG687 3.2 36.4 1.0
O A:HOH1085 3.4 24.9 1.0
CA A:MET798 3.8 22.4 1.0
NH1 A:ARG687 4.0 38.1 1.0
CG A:MET798 4.0 33.7 1.0
CZ A:ARG687 4.1 41.3 1.0
O A:GLY797 4.2 21.0 1.0
N A:MET798 4.2 22.6 1.0
C A:GLY797 4.4 21.6 1.0
CB A:MET798 4.4 25.0 1.0
CD2 A:LEU684 4.6 22.5 1.0
O A:HOH1027 4.6 37.0 1.0
C A:MET798 4.9 20.3 1.0
N A:THR799 5.0 19.7 1.0

Chlorine binding site 6 out of 6 in 7aaz

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Chlorine binding site 6 out of 6 in the Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Mertk in Complex with A Type 1.5 Aminopyridine Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl907

b:23.8
occ:1.00
 O A:HOH1011 3.1 26.4 1.0
O A:HOH1038 3.1 26.5 1.0
N A:LYS820 3.2 22.6 1.0
CD A:PRO802 3.7 23.8 1.0
CD2 A:LEU819 3.8 21.3 1.0
CA A:LEU819 3.8 22.3 1.0
CA A:TYR801 3.8 19.3 1.0
CG A:LYS820 3.8 26.4 1.0
CD A:LYS820 3.9 29.5 1.0
CB A:LYS820 3.9 23.5 1.0
C A:LEU819 4.0 24.1 1.0
N A:TYR801 4.1 19.3 1.0
CZ2 A:TRP791 4.1 20.4 1.0
CA A:LYS820 4.2 21.5 1.0
CE A:LYS820 4.2 33.0 1.0
CG A:PRO802 4.2 26.6 1.0
CB A:LEU819 4.4 21.3 1.0
N A:PRO802 4.4 22.1 1.0
CD1 A:TYR801 4.5 20.9 1.0
C A:TYR801 4.6 21.1 1.0
O A:ARG818 4.6 24.9 1.0
CG A:LEU819 4.6 21.5 1.0
NZ A:LYS820 4.6 33.6 1.0
CB A:TYR801 4.7 20.3 1.0
CE2 A:TRP791 4.7 20.0 1.0
N A:LEU819 4.8 22.5 1.0
NE1 A:TRP791 4.8 20.9 1.0
CH2 A:TRP791 4.9 21.6 1.0
CG A:TYR801 4.9 19.8 1.0
O A:LYS820 4.9 23.7 1.0

Reference:

A.Pflug, M.Schimpl, J.W.M.Nissink, R.C.Overman, P.B.Rawlins, C.Truman, E.Underwood, J.Warwicker, J.Winter-Holt, W.Mccoull. A-Loop Interactions in Mer Tyrosine Kinase Give Rise to Inhibitors with Two-Step Mechanism and Long Residence Time of Binding. Biochem.J. V. 477 4443 2020.
ISSN: ESSN 1470-8728
PubMed: 33119085
DOI: 10.1042/BCJ20200735
Page generated: Sun Dec 13 10:22:29 2020

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