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Chlorine in PDB 6mep: Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437

Enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437

All present enzymatic activity of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437, PDB code: 6mep was solved by C.Da, D.Zhang, M.A.Stashko, A.Cheng, D.Hunter, J.Norris-Drouin, L.Graves, M.Machius, M.J.Miley, D.Deryckere, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang, D.Kireev, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.07 / 2.89
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.366, 92.048, 69.690, 90.00, 101.67, 90.00
R / Rfree (%) 20.5 / 26.8

Other elements in 6mep:

The structure of Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 (pdb code 6mep). 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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437, PDB code: 6mep:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 6mep

Go back to Chlorine Binding Sites List in 6mep
Chlorine binding site 1 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl901

b:40.5
occ:1.00
 H A:LEU589 2.4 49.1 1.0
HH12 A:ARG584 2.6 41.5 1.0
HA A:ILE588 2.9 42.5 1.0
HH22 A:ARG584 2.9 62.1 1.0
N A:LEU589 3.2 41.0 1.0
HB2 A:LEU589 3.4 36.7 1.0
NH1 A:ARG584 3.5 34.6 1.0
O A:LEU587 3.5 28.0 1.0
NH2 A:ARG584 3.7 51.7 1.0
CA A:ILE588 3.7 35.4 1.0
HG A:LEU589 3.8 50.0 1.0
C A:ILE588 4.0 39.9 1.0
HD12 A:LEU589 4.0 50.7 1.0
CZ A:ARG584 4.0 38.3 1.0
CB A:LEU589 4.1 30.6 1.0
HH11 A:ARG584 4.1 41.5 1.0
HG23 A:ILE588 4.2 42.6 1.0
CA A:LEU589 4.2 30.5 1.0
CG A:LEU589 4.3 41.6 1.0
C A:LEU587 4.4 23.9 1.0
HG13 A:ILE588 4.4 58.7 1.0
HH21 A:ARG584 4.4 62.1 1.0
N A:ILE588 4.5 33.7 1.0
O A:LEU589 4.6 39.7 1.0
CD1 A:LEU589 4.7 42.3 1.0
CB A:ILE588 4.7 37.8 1.0
CG2 A:ILE588 4.8 35.5 1.0
HB3 A:LEU589 4.9 36.7 1.0
C A:LEU589 4.9 26.5 1.0
HA A:LEU589 5.0 36.6 1.0

Chlorine binding site 2 out of 5 in 6mep

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Chlorine binding site 2 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:43.4
occ:1.00
 HH22 A:ARG732 2.0 45.7 1.0
H A:ARG651 2.3 37.8 1.0
HH12 A:ARG732 2.3 54.9 1.0
HH11 A:ARG651 2.3 74.2 1.0
HG2 A:ARG651 2.6 53.3 1.0
NH2 A:ARG732 2.8 38.0 1.0
HD3 A:ARG651 2.8 78.2 1.0
HA A:ILE650 2.9 48.6 1.0
NH1 A:ARG732 3.0 45.8 1.0
N A:ARG651 3.0 31.5 1.0
HB3 A:ARG651 3.1 53.0 1.0
HG2 A:PRO672 3.1 44.1 1.0
NH1 A:ARG651 3.1 61.9 1.0
CG A:ARG651 3.2 44.4 1.0
CZ A:ARG732 3.3 47.5 1.0
CD A:ARG651 3.4 65.2 1.0
HH21 A:ARG732 3.5 45.7 1.0
CB A:ARG651 3.5 44.2 1.0
HH12 A:ARG651 3.5 74.2 1.0
HG13 A:ILE650 3.6 47.0 1.0
CA A:ILE650 3.7 40.5 1.0
HH11 A:ARG732 3.7 54.9 1.0
O A:VAL649 3.8 33.8 1.0
C A:ILE650 3.8 32.3 1.0
CA A:ARG651 3.8 34.0 1.0
CG A:PRO672 3.9 36.7 1.0
HE1 A:MET674 4.0 50.7 1.0
HG3 A:PRO672 4.0 44.1 1.0
CZ A:ARG651 4.1 70.8 1.0
HG3 A:ARG651 4.1 53.3 1.0
HD2 A:ARG651 4.2 78.2 1.0
NE A:ARG651 4.2 72.0 1.0
CG1 A:ILE650 4.3 39.2 1.0
HG12 A:ILE650 4.3 47.0 1.0
HB2 A:ARG651 4.4 53.0 1.0
HA A:ARG651 4.5 40.9 1.0
C A:VAL649 4.6 30.5 1.0
N A:ILE650 4.6 30.0 1.0
NE A:ARG732 4.6 34.4 1.0
CB A:ILE650 4.6 36.8 1.0
O A:ARG651 4.6 39.0 1.0
HE2 A:MET674 4.7 50.7 1.0
CE A:MET674 4.7 42.2 1.0
C A:ARG651 4.8 31.4 1.0
HD2 A:PRO672 4.8 31.1 1.0
CD A:PRO672 4.9 25.9 1.0
HB2 A:PRO672 4.9 27.8 1.0
CB A:PRO672 4.9 23.1 1.0
O A:ILE650 4.9 33.4 1.0
HD3 A:PRO672 5.0 31.1 1.0

Chlorine binding site 3 out of 5 in 6mep

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Chlorine binding site 3 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:34.7
occ:1.00
 H A:LYS820 2.4 23.8 1.0
HD2 A:PRO802 2.6 31.1 1.0
HA A:TYR801 2.8 24.0 1.0
HA A:LEU819 2.9 27.9 1.0
HG3 A:LYS820 3.0 40.1 1.0
HD23 A:LEU819 3.1 35.9 1.0
N A:LYS820 3.2 19.8 1.0
H A:TYR801 3.4 32.0 1.0
HD13 B:LEU688 3.4 34.8 1.0
HB2 A:LYS820 3.5 38.8 1.0
CD A:PRO802 3.6 25.9 1.0
CA A:TYR801 3.7 20.0 1.0
HD22 A:LEU819 3.7 35.9 1.0
CG A:LYS820 3.7 33.4 1.0
CA A:LEU819 3.8 23.2 1.0
HD11 B:LEU688 3.8 34.8 1.0
CD2 A:LEU819 3.8 29.9 1.0
HZ2 A:TRP791 3.9 28.6 1.0
HD2 A:LYS820 3.9 39.3 1.0
N A:TYR801 3.9 26.6 1.0
CB A:LYS820 3.9 32.3 1.0
HG2 A:PRO802 3.9 34.3 1.0
C A:LEU819 4.0 19.7 1.0
HD1 A:TYR801 4.0 32.7 1.0
CD1 B:LEU688 4.1 29.0 1.0
HD3 A:PRO802 4.1 31.1 1.0
CA A:LYS820 4.1 17.3 1.0
HE3 A:LYS820 4.2 65.8 1.0
HB3 A:LEU819 4.2 35.7 1.0
CD A:LYS820 4.3 32.8 1.0
CG A:PRO802 4.3 28.6 1.0
CZ2 A:TRP791 4.3 23.9 1.0
N A:PRO802 4.3 28.9 1.0
CB A:LEU819 4.4 29.7 1.0
O A:ARG818 4.4 29.8 1.0
C A:TYR801 4.5 25.6 1.0
CD1 A:TYR801 4.5 27.3 1.0
HD21 A:LEU819 4.5 35.9 1.0
HG2 A:LYS820 4.5 40.1 1.0
HD22 B:LEU688 4.6 29.8 1.0
HD12 B:LEU688 4.6 34.8 1.0
HG3 A:PRO802 4.7 34.3 1.0
HH A:TYR812 4.7 38.9 1.0
HE1 A:TRP791 4.7 24.8 1.0
CB A:TYR801 4.7 21.6 1.0
CG A:LEU819 4.7 32.9 1.0
O A:LYS820 4.8 21.4 1.0
CE A:LYS820 4.8 54.8 1.0
HD21 B:LEU688 4.8 29.8 1.0
CE2 A:TRP791 4.8 20.3 1.0
N A:LEU819 4.8 18.5 1.0
CG A:TYR801 4.8 25.9 1.0
HB3 A:LYS820 4.9 38.8 1.0
HB3 A:TYR801 4.9 25.9 1.0
HA A:LYS820 4.9 20.7 1.0
CH2 A:TRP791 4.9 19.8 1.0
NE1 A:TRP791 5.0 20.7 1.0
C A:LYS820 5.0 16.7 1.0
HH2 A:TRP791 5.0 23.8 1.0

Chlorine binding site 4 out of 5 in 6mep

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Chlorine binding site 4 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl901

b:25.4
occ:1.00
 H B:LYS820 2.1 29.2 1.0
HD2 B:PRO802 2.8 28.7 1.0
HA B:LEU819 2.9 36.9 1.0
N B:LYS820 2.9 24.3 1.0
HB2 B:LYS820 3.0 47.7 1.0
HG3 B:LYS820 3.1 59.0 1.0
HA B:TYR801 3.2 33.6 1.0
HD23 B:LEU819 3.3 33.1 1.0
HD13 A:LEU688 3.4 33.2 1.0
HD2 B:LYS820 3.6 60.4 1.0
CB B:LYS820 3.6 39.8 1.0
CA B:LEU819 3.7 30.8 1.0
CG B:LYS820 3.7 49.1 1.0
HZ2 B:TRP791 3.7 30.0 1.0
HD22 B:LEU819 3.7 33.1 1.0
H B:TYR801 3.7 32.2 1.0
CD B:PRO802 3.8 23.9 1.0
HD11 A:LEU688 3.8 33.2 1.0
C B:LEU819 3.8 25.9 1.0
CA B:LYS820 3.8 24.6 1.0
CD2 B:LEU819 3.9 27.6 1.0
CD1 A:LEU688 4.0 27.7 1.0
HB3 B:LEU819 4.1 44.5 1.0
CA B:TYR801 4.1 28.0 1.0
HG2 B:PRO802 4.1 25.7 1.0
CD B:LYS820 4.2 50.3 1.0
HD3 B:PRO802 4.2 28.7 1.0
CZ2 B:TRP791 4.2 25.0 1.0
HD22 A:LEU688 4.3 40.7 1.0
N B:TYR801 4.3 26.8 1.0
CB B:LEU819 4.4 37.1 1.0
HE3 B:LYS820 4.4 64.3 1.0
O B:ARG818 4.4 38.4 1.0
CG B:PRO802 4.4 21.4 1.0
HD1 B:TYR801 4.4 27.7 1.0
HH B:TYR812 4.5 51.7 1.0
HB3 B:LYS820 4.5 47.7 1.0
HE1 B:TRP791 4.6 24.2 1.0
O B:LYS820 4.6 17.6 1.0
HG2 B:LYS820 4.6 59.0 1.0
HD21 A:LEU688 4.6 40.7 1.0
HA B:LYS820 4.6 29.6 1.0
N B:PRO802 4.6 21.7 1.0
HD21 B:LEU819 4.7 33.1 1.0
C B:LYS820 4.7 17.7 1.0
HD12 A:LEU688 4.7 33.2 1.0
HG3 B:PRO802 4.7 25.7 1.0
CE2 B:TRP791 4.7 19.1 1.0
CG B:LEU819 4.8 32.2 1.0
N B:LEU819 4.8 33.2 1.0
CD2 A:LEU688 4.8 33.9 1.0
C B:TYR801 4.8 28.4 1.0
NE1 B:TRP791 4.9 20.1 1.0
CE B:LYS820 4.9 53.6 1.0
CD1 B:TYR801 4.9 23.1 1.0
CH2 B:TRP791 4.9 24.5 1.0
HD3 B:LYS820 5.0 60.4 1.0
HH2 B:TRP791 5.0 29.4 1.0
O B:LEU819 5.0 34.6 1.0

Chlorine binding site 5 out of 5 in 6mep

Go back to Chlorine Binding Sites List in 6mep
Chlorine binding site 5 out of 5 in the Crystal Structure of the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437


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 the Catalytic Domain of the Proto-Oncogene Tyrosine-Protein Kinase Mer in Complex with Inhibitor UNC3437 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl902

b:44.1
occ:1.00
 HH22 B:ARG584 2.2 43.9 1.0
H B:LEU589 2.4 57.5 1.0
HA B:ILE588 3.0 49.2 1.0
NH2 B:ARG584 3.0 36.6 1.0
HH12 B:ARG584 3.1 36.9 1.0
N B:LEU589 3.2 47.9 1.0
HB2 B:LEU589 3.2 35.4 1.0
HG B:LEU589 3.3 44.7 1.0
O B:LEU587 3.4 26.1 1.0
HD12 B:LEU589 3.5 63.3 1.0
HH21 B:ARG584 3.6 43.9 1.0
NH1 B:ARG584 3.7 30.7 1.0
HD13 B:ILE588 3.8 63.0 1.0
CZ B:ARG584 3.8 46.6 1.0
CB B:LEU589 3.8 29.5 1.0
CA B:ILE588 3.8 41.0 1.0
CG B:LEU589 3.9 37.2 1.0
C B:ILE588 4.0 44.5 1.0
CA B:LEU589 4.1 38.0 1.0
CD1 B:LEU589 4.2 52.7 1.0
C B:LEU587 4.3 34.8 1.0
HG23 B:ILE588 4.4 44.6 1.0
HH11 B:ARG584 4.5 36.9 1.0
N B:ILE588 4.5 35.4 1.0
HD11 B:LEU589 4.6 63.3 1.0
O B:LEU589 4.7 37.5 1.0
CD1 B:ILE588 4.7 52.5 1.0
HD12 B:ILE588 4.7 63.0 1.0
HB3 B:LEU589 4.7 35.4 1.0
HA B:LEU589 4.9 45.7 1.0
C B:LEU589 4.9 29.9 1.0
HD13 B:LEU589 4.9 63.3 1.0
CB B:ILE588 5.0 33.1 1.0

Reference:

C.Da, D.Zhang, M.Stashko, E.Vasileiadi, R.E.Parker, K.A.Minson, M.G.Huey, J.M.Huelse, D.Hunter, T.S.K.Gilbert, J.Norris-Drouin, M.Miley, L.E.Herring, L.M.Graves, D.Deryckere, H.S.Earp, D.K.Graham, S.V.Frye, X.Wang, D.Kireev. Data-Driven Construction of Antitumor Agents with Controlled Polypharmacology. J.Am.Chem.Soc. V. 141 15700 2019.
ISSN: ESSN 1520-5126
PubMed: 31497954
DOI: 10.1021/JACS.9B08660
Page generated: Sun Jul 28 03:10:30 2024

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