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Fluorine in PDB 5hni: Crystal Structure of Cmet Wt with Compound 3

Enzymatic activity of Crystal Structure of Cmet Wt with Compound 3

All present enzymatic activity of Crystal Structure of Cmet Wt with Compound 3:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Cmet Wt with Compound 3, PDB code: 5hni was solved by F.Vallee, J.Houtmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 77.70 / 1.71
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.853, 47.061, 81.985, 76.96, 76.96, 90.00
R / Rfree (%) n/a / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Cmet Wt with Compound 3 (pdb code 5hni). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Cmet Wt with Compound 3, PDB code: 5hni:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5hni

Go back to Fluorine Binding Sites List in 5hni
Fluorine binding site 1 out of 2 in the Crystal Structure of Cmet Wt with Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cmet Wt with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
X:F1401

b:38.3
occ:1.00
F X:63B1401 0.0 38.3 1.0
C17 X:63B1401 1.3 35.2 1.0
C15 X:63B1401 2.4 33.1 1.0
C14 X:63B1401 2.4 34.8 1.0
C11 X:63B1401 3.7 31.7 1.0
C10 X:63B1401 3.7 32.9 1.0
O X:HOH1503 3.8 23.4 1.0
OD1 X:ASP1164 3.9 17.8 1.0
C7 X:63B1401 4.2 31.8 1.0
OD1 X:ASN1167 4.2 22.1 1.0
O X:HOH1621 4.2 34.5 1.0
CG X:ASP1164 4.8 14.4 1.0

Fluorine binding site 2 out of 2 in 5hni

Go back to Fluorine Binding Sites List in 5hni
Fluorine binding site 2 out of 2 in the Crystal Structure of Cmet Wt with Compound 3


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cmet Wt with Compound 3 within 5.0Å range:
probe atom residue distance (Å) B Occ
Y:F1401

b:37.1
occ:1.00
F Y:63B1401 0.0 37.1 1.0
C17 Y:63B1401 1.3 35.6 1.0
C15 Y:63B1401 2.4 34.6 1.0
C14 Y:63B1401 2.4 34.8 1.0
C11 Y:63B1401 3.7 33.4 1.0
C10 Y:63B1401 3.7 33.8 1.0
O Y:HOH1529 4.0 29.6 1.0
C7 Y:63B1401 4.2 33.2 1.0
O Y:HOH1630 4.3 35.9 1.0
OD1 Y:ASP1164 4.3 21.0 1.0
OD1 Y:ASN1167 4.6 22.9 1.0

Reference:

A.Ugolini, M.Kenigsberg, A.Rak, F.Vallee, J.Houtmann, M.Lowinski, C.Capdevila, J.Khider, E.Albert, N.Martinet, C.Nemecek, S.Grapinet, E.Bacque, M.Roesner, C.Delaisi, L.Calvet, F.Bonche, D.Semiond, C.Egile, H.Goulaouic, L.Schio. Discovery and Pharmacokinetic and Pharmacological Properties of the Potent and Selective Met Kinase Inhibitor 1-{6-[6-(4-Fluorophenyl)-[1,2,4]Triazolo[4, 3-B]Pyridazin-3-Ylsulfanyl]Benzothiazol-2-Yl}-3-(2-Morpholin -4-Ylethyl)Urea (SAR125844). J.Med.Chem. V. 59 7066 2016.
ISSN: ISSN 0022-2623
PubMed: 27355974
DOI: 10.1021/ACS.JMEDCHEM.6B00280
Page generated: Sun Dec 13 12:23:47 2020

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