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Chlorine in PDB 5gty: Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26

Enzymatic activity of Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26

All present enzymatic activity of Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26, PDB code: 5gty was solved by X.E.Yan, C.H.Yun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.81 / 3.14
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 117.427, 71.796, 152.530, 90.00, 103.53, 90.00
R / Rfree (%) 25.7 / 28

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26 (pdb code 5gty). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26, PDB code: 5gty:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 5gty

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Chlorine binding site 1 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


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 Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:34.9
occ:1.00
CLA A:8161101 0.0 34.9 1.0
CBF A:8161101 1.6 31.6 1.0
CBI A:8161101 2.5 34.8 1.0
CAN A:8161101 2.6 31.7 1.0
O A:ALA743 2.7 26.5 1.0
OBA A:8161101 2.7 33.1 1.0
C A:ALA743 3.2 29.1 1.0
O A:LEU788 3.2 40.2 1.0
CG A:MET790 3.6 35.1 1.0
N A:LYS745 3.6 30.7 1.0
CB A:ALA743 3.6 29.2 1.0
N A:ILE744 3.7 40.6 1.0
C A:ILE744 3.8 35.8 1.0
CB A:LYS745 3.8 28.9 1.0
CAM A:8161101 3.8 41.6 1.0
CBH A:8161101 3.9 36.9 1.0
N A:MET790 3.9 40.9 1.0
CA A:ILE744 3.9 35.1 1.0
CB A:MET790 4.0 37.7 1.0
CA A:ALA743 4.0 29.2 1.0
C A:LEU788 4.0 41.7 1.0
CAT A:8161101 4.1 32.4 1.0
NAB A:8161101 4.3 46.5 1.0
C A:ILE789 4.3 38.3 1.0
CA A:LYS745 4.3 32.9 1.0
CA A:ILE789 4.3 39.5 1.0
CAL A:8161101 4.3 43.6 1.0
CA A:MET790 4.5 35.3 1.0
O A:ILE744 4.5 40.7 1.0
N A:ILE789 4.5 39.3 1.0
NAY A:8161101 4.6 45.7 1.0
SD A:MET790 4.7 38.5 1.0
CG A:LYS745 4.7 34.5 1.0
O A:MET790 4.8 33.6 1.0
CB A:LEU788 4.8 38.7 1.0
CBG A:8161101 4.9 39.6 1.0
N A:ALA743 4.9 38.6 1.0
CBJ A:8161101 4.9 39.8 1.0
C A:MET790 5.0 34.5 1.0

Chlorine binding site 2 out of 8 in 5gty

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Chlorine binding site 2 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


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 Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1101

b:37.6
occ:1.00
CLA B:8161101 0.0 37.6 1.0
CBF B:8161101 1.7 42.6 1.0
CBI B:8161101 2.6 45.1 1.0
CAN B:8161101 2.7 38.2 1.0
O B:LEU788 2.7 46.2 1.0
OBA B:8161101 2.8 40.3 1.0
O B:ALA743 2.9 28.0 1.0
N B:LYS745 3.4 34.6 1.0
CB B:LYS745 3.4 39.6 1.0
CG B:MET790 3.5 36.0 1.0
C B:LEU788 3.6 48.9 1.0
C B:ALA743 3.7 31.2 1.0
C B:ILE744 3.9 33.1 1.0
CAM B:8161101 3.9 44.9 1.0
CBH B:8161101 3.9 38.2 1.0
N B:MET790 4.0 38.8 1.0
CA B:LYS745 4.0 43.0 1.0
CA B:ILE744 4.1 37.1 1.0
N B:ILE744 4.1 38.0 1.0
CB B:MET790 4.2 38.5 1.0
CA B:ILE789 4.2 34.2 1.0
CAT B:8161101 4.2 45.1 1.0
N B:ILE789 4.2 41.4 1.0
C B:ILE789 4.2 42.2 1.0
CB B:LEU788 4.3 42.4 1.0
CB B:ALA743 4.4 34.5 1.0
CAL B:8161101 4.4 42.9 1.0
CA B:LEU788 4.6 53.1 1.0
SD B:MET790 4.6 34.5 1.0
CA B:ALA743 4.7 32.5 1.0
CA B:MET790 4.7 33.2 1.0
O B:ILE744 4.7 31.6 1.0
NAB B:8161101 4.7 46.8 1.0
CG B:LYS745 4.7 42.5 1.0
NAY B:8161101 4.7 46.5 1.0
CD B:LYS745 4.9 44.2 1.0
O B:ILE789 4.9 46.6 1.0
CBG B:8161101 5.0 47.4 1.0

Chlorine binding site 3 out of 8 in 5gty

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Chlorine binding site 3 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


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 Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1101

b:56.9
occ:1.00
CLA D:8161101 0.0 56.9 1.0
CBF D:8161101 1.6 50.0 1.0
CBI D:8161101 2.6 55.8 1.0
CAN D:8161101 2.6 46.8 1.0
OBA D:8161101 2.7 66.1 1.0
O D:LEU788 3.3 43.5 1.0
CB D:LYS745 3.7 51.4 1.0
N D:LYS745 3.7 45.6 1.0
O D:ALA743 3.8 39.2 1.0
CB D:MET790 3.9 44.1 1.0
CAM D:8161101 3.9 52.9 1.0
CBH D:8161101 3.9 42.0 1.0
C D:ILE744 4.1 47.4 1.0
C D:ALA743 4.2 35.9 1.0
CAT D:8161101 4.2 59.3 1.0
CE D:MET790 4.2 49.3 1.0
C D:LEU788 4.3 41.6 1.0
CB D:ALA743 4.3 35.5 1.0
CA D:LYS745 4.3 49.4 1.0
SD D:MET790 4.4 41.3 1.0
CAL D:8161101 4.4 48.3 1.0
N D:MET790 4.4 35.3 1.0
NAY D:8161101 4.4 53.4 1.0
CA D:ILE744 4.4 40.6 1.0
N D:ILE744 4.5 35.8 1.0
CD1 D:LEU788 4.5 51.6 1.0
CBG D:8161101 4.7 59.8 1.0
CG D:MET790 4.7 44.1 1.0
NAB D:8161101 4.7 52.9 1.0
O D:ILE744 4.8 54.2 1.0
CB D:LEU788 4.8 48.5 1.0
CA D:MET790 4.8 40.0 1.0
C D:ILE789 4.8 35.4 1.0
CA D:ALA743 4.9 36.7 1.0
CG D:LYS745 4.9 54.6 1.0
CBJ D:8161101 5.0 46.7 1.0

Chlorine binding site 4 out of 8 in 5gty

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Chlorine binding site 4 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


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 Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1101

b:70.4
occ:1.00
CLA E:8161101 0.0 70.4 1.0
CBF E:8161101 1.6 50.1 1.0
CBI E:8161101 2.5 51.9 1.0
OBA E:8161101 2.6 65.0 1.0
CAN E:8161101 2.7 49.0 1.0
CG E:MET790 3.1 40.8 1.0
O E:LEU788 3.5 41.5 1.0
O E:ALA743 3.7 33.5 1.0
CB E:LYS745 3.8 54.8 1.0
CAM E:8161101 3.8 53.6 1.0
CB E:ALA743 3.9 35.9 1.0
CBH E:8161101 3.9 59.2 1.0
N E:LYS745 4.0 41.1 1.0
C E:ALA743 4.0 25.3 1.0
CAT E:8161101 4.0 62.2 1.0
SD E:MET790 4.1 48.3 1.0
CB E:MET790 4.2 44.3 1.0
C E:ILE744 4.3 40.8 1.0
CAL E:8161101 4.4 62.7 1.0
CD E:LYS745 4.4 52.8 1.0
N E:ILE744 4.4 29.3 1.0
CE E:MET790 4.4 54.4 1.0
CA E:LYS745 4.4 48.6 1.0
NAB E:8161101 4.5 45.5 1.0
C E:LEU788 4.5 47.5 1.0
N E:MET790 4.5 31.2 1.0
CA E:ILE744 4.6 36.0 1.0
CA E:ALA743 4.6 32.4 1.0
CBG E:8161101 4.7 59.4 1.0
CG E:LYS745 4.7 56.3 1.0
NAY E:8161101 4.8 58.3 1.0
O E:ILE744 4.8 44.6 1.0
CB E:LEU788 4.9 53.7 1.0
CA E:MET790 4.9 41.5 1.0

Chlorine binding site 5 out of 8 in 5gty

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Chlorine binding site 5 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


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 Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1101

b:33.8
occ:1.00
CLA F:8161101 0.0 33.8 1.0
CBF F:8161101 1.6 40.8 1.0
CBI F:8161101 2.6 38.4 1.0
CAN F:8161101 2.7 44.9 1.0
OBA F:8161101 2.7 43.6 1.0
O F:LEU788 3.2 37.1 1.0
CG F:MET790 3.4 32.9 1.0
O F:ALA743 3.4 29.1 1.0
N F:LYS745 3.5 33.7 1.0
CB F:LYS745 3.5 44.4 1.0
CAM F:8161101 3.9 43.4 1.0
CBH F:8161101 3.9 40.4 1.0
N F:MET790 4.0 33.7 1.0
C F:ILE744 4.0 38.0 1.0
C F:ALA743 4.1 35.3 1.0
C F:LEU788 4.1 35.6 1.0
CA F:LYS745 4.1 35.2 1.0
CAT F:8161101 4.1 50.9 1.0
CB F:MET790 4.2 30.9 1.0
CA F:ILE744 4.3 38.0 1.0
NAB F:8161101 4.4 48.6 1.0
CAL F:8161101 4.4 46.6 1.0
N F:ILE744 4.4 38.5 1.0
SD F:MET790 4.5 30.5 1.0
NAY F:8161101 4.5 40.4 1.0
C F:ILE789 4.5 31.9 1.0
CA F:ILE789 4.6 35.5 1.0
CB F:LEU788 4.6 47.1 1.0
CA F:MET790 4.7 30.8 1.0
N F:ILE789 4.7 31.2 1.0
CB F:ALA743 4.7 34.6 1.0
CBG F:8161101 4.8 48.7 1.0
O F:ILE744 4.8 41.5 1.0
CG F:LYS745 4.9 47.2 1.0
CA F:LEU788 5.0 44.3 1.0

Chlorine binding site 6 out of 8 in 5gty

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Chlorine binding site 6 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


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 Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl1101

b:41.5
occ:1.00
CLA G:8161101 0.0 41.5 1.0
CBF G:8161101 1.6 46.2 1.0
CBI G:8161101 2.5 48.4 1.0
CAN G:8161101 2.6 52.2 1.0
OBA G:8161101 2.6 49.5 1.0
CG G:MET790 3.2 42.5 1.0
O G:LEU788 3.2 51.3 1.0
CB G:LYS745 3.5 51.6 1.0
CAM G:8161101 3.8 54.5 1.0
C G:LEU788 3.8 46.6 1.0
O G:ALA743 3.8 39.9 1.0
CBH G:8161101 3.9 52.9 1.0
N G:LYS745 3.9 42.7 1.0
CB G:MET790 3.9 44.3 1.0
CB G:LEU788 4.0 44.5 1.0
CAT G:8161101 4.0 52.9 1.0
N G:MET790 4.2 44.5 1.0
SD G:MET790 4.2 36.7 1.0
CA G:LYS745 4.3 45.1 1.0
CAL G:8161101 4.3 55.2 1.0
NAB G:8161101 4.3 48.2 1.0
C G:ILE789 4.4 43.8 1.0
N G:ILE789 4.4 40.6 1.0
C G:ALA743 4.5 43.1 1.0
NAY G:8161101 4.5 50.7 1.0
C G:ILE744 4.5 44.8 1.0
CA G:LEU788 4.5 46.4 1.0
CA G:ILE789 4.6 36.1 1.0
CD G:LYS745 4.6 58.7 1.0
CA G:MET790 4.6 39.6 1.0
CG G:LYS745 4.7 56.1 1.0
CA G:ILE744 4.8 46.6 1.0
CBG G:8161101 4.8 59.4 1.0
CB G:ALA743 4.9 47.7 1.0
N G:ILE744 4.9 43.8 1.0
CBJ G:8161101 4.9 47.5 1.0
O G:ILE789 5.0 51.9 1.0

Chlorine binding site 7 out of 8 in 5gty

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Chlorine binding site 7 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1101

b:47.5
occ:1.00
CLA H:8161101 0.0 47.5 1.0
CBF H:8161101 1.6 49.4 1.0
CBI H:8161101 2.6 46.3 1.0
CAN H:8161101 2.6 51.8 1.0
OBA H:8161101 2.8 56.1 1.0
O H:LEU788 3.3 45.7 1.0
O H:ALA743 3.5 37.5 1.0
N H:LYS745 3.6 35.2 1.0
CB H:LEU788 3.8 44.4 1.0
C H:LEU788 3.8 44.5 1.0
CB H:LYS745 3.8 51.0 1.0
CBH H:8161101 3.9 51.0 1.0
CAM H:8161101 3.9 45.6 1.0
CB H:MET790 4.0 37.7 1.0
C H:ILE744 4.2 41.8 1.0
CG H:MET790 4.2 42.6 1.0
CAT H:8161101 4.2 59.7 1.0
C H:ALA743 4.2 35.7 1.0
CA H:ILE744 4.2 38.2 1.0
N H:MET790 4.3 36.2 1.0
CA H:LYS745 4.3 41.0 1.0
NAB H:8161101 4.3 51.4 1.0
N H:ILE789 4.4 34.6 1.0
CAL H:8161101 4.4 49.6 1.0
CA H:LEU788 4.4 46.2 1.0
C H:ILE789 4.4 33.6 1.0
N H:ILE744 4.5 37.3 1.0
CA H:ILE789 4.5 28.1 1.0
SD H:MET790 4.7 50.7 1.0
CG H:LYS745 4.7 53.7 1.0
CA H:MET790 4.8 36.2 1.0
NAY H:8161101 4.9 47.1 1.0
CE H:LYS745 4.9 55.9 1.0
CBJ H:8161101 4.9 44.9 1.0
CD1 H:LEU788 5.0 52.4 1.0
O H:ILE789 5.0 41.0 1.0
CG H:LEU788 5.0 54.7 1.0

Chlorine binding site 8 out of 8 in 5gty

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Chlorine binding site 8 out of 8 in the Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Egfr 696-1022 T790M in Complex with Lxx-6-26 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1101

b:49.2
occ:1.00
CLA C:8161101 0.0 49.2 1.0
CBF C:8161101 1.6 46.3 1.0
CBI C:8161101 2.6 47.0 1.0
CAN C:8161101 2.6 47.9 1.0
OBA C:8161101 2.7 50.2 1.0
O C:ALA743 3.3 44.9 1.0
O C:LEU788 3.3 45.2 1.0
CG C:MET790 3.4 41.7 1.0
CAM C:8161101 3.8 48.0 1.0
CB C:LYS745 3.9 52.4 1.0
CBH C:8161101 3.9 46.8 1.0
N C:LYS745 3.9 47.9 1.0
C C:ALA743 3.9 44.7 1.0
N C:MET790 4.0 38.2 1.0
CAT C:8161101 4.1 53.5 1.0
CB C:MET790 4.1 35.1 1.0
C C:LEU788 4.2 46.3 1.0
C C:ILE744 4.2 49.3 1.0
CAL C:8161101 4.4 48.3 1.0
CA C:ILE744 4.4 43.5 1.0
N C:ILE744 4.4 48.2 1.0
NAB C:8161101 4.5 53.1 1.0
CB C:ALA743 4.5 40.4 1.0
CA C:LYS745 4.5 47.8 1.0
C C:ILE789 4.5 44.2 1.0
CA C:ILE789 4.6 43.0 1.0
SD C:MET790 4.6 36.2 1.0
CA C:MET790 4.6 36.1 1.0
N C:ILE789 4.7 42.7 1.0
CB C:LEU788 4.8 51.6 1.0
O C:ILE744 4.8 56.1 1.0
CG C:LYS745 4.8 55.6 1.0
NAY C:8161101 4.8 45.4 1.0
CA C:ALA743 4.9 42.2 1.0
CD C:LYS745 4.9 60.6 1.0
CBG C:8161101 5.0 51.0 1.0
O C:MET790 5.0 46.7 1.0
CBJ C:8161101 5.0 50.8 1.0

Reference:

C.Hu, A.Wang, H.Wu, Z.Qi, X.Li, X.E.Yan, C.Chen, K.Yu, F.Zou, W.Wang, W.Wang, J.Wu, J.Liu, B.Wang, L.Wang, T.Ren, S.Zhang, C.H.Yun, J.Liu, Q.Liu. Discovery and Characterization of A Novel Irreversible Egfr Mutants Selective and Potent Kinase Inhibitor Chmfl-Egfr-26 with A Distinct Binding Mode. Oncotarget V. 8 18359 2017.
ISSN: ESSN 1949-2553
PubMed: 28407693
DOI: 10.18632/ONCOTARGET.15443
Page generated: Sat Dec 12 11:47:21 2020

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