Fluorine in PDB 6vrv: Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model

Enzymatic activity of Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model

All present enzymatic activity of Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model:
2.7.11.1;

Protein crystallography data

The structure of Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model, PDB code: 6vrv was solved by C.E.Barberis, J.D.Batchelor, J.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	85.57 / 1.74
*Space group*	P 6₅
*Cell size a, b, c (Å), α, β, γ (°)*	98.804, 98.804, 81.187, 90.00, 90.00, 120.00
*R / R_free (%)*	17.2 / 19.7

Other elements in 6vrv:

The structure of Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model (pdb code 6vrv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model, PDB code: 6vrv:

Fluorine binding site 1 out of 1 in 6vrv

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Fluorine Binding Sites List in 6vrv

Fluorine binding site 1 out of 1 in the Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F401 b:28.1 occ:1.00	FAV	A:WFY401	0.0	28.1	1.0
	CAQ	A:WFY401	1.4	21.8	1.0
	CAR	A:WFY401	2.3	22.5	1.0
	CAU	A:WFY401	2.3	22.8	1.0
	CAO	A:WFY401	2.4	20.9	1.0
	NAS	A:WFY401	2.9	23.0	1.0
	CAP	A:WFY401	2.9	21.7	1.0
	NAG	A:WFY401	3.0	22.8	1.0
	CAH	A:WFY401	3.1	24.3	1.0
	CAT	A:WFY401	3.1	23.8	1.0
	C3	A:GOL402	3.3	49.6	1.0
	C1	A:GOL402	3.3	35.0	1.0
	O3	A:GOL402	3.5	45.4	1.0
	OD2	A:ASP128	3.5	30.6	1.0
	C2	A:GOL402	3.8	51.4	1.0
	CAF	A:WFY401	4.2	20.7	1.0
	CAI	A:WFY401	4.3	23.8	1.0
	O	A:HOH513	4.4	31.0	1.0
	CG	A:ASP128	4.4	27.0	1.0
	CB	A:ASP128	4.7	21.5	1.0
	O1	A:GOL402	4.7	27.3	1.0
	CAE	A:WFY401	4.9	24.4	1.0
	NAC	A:WFY401	5.0	23.8	1.0
	O	A:HOH703	5.0	40.3	1.0

Reference:

C.Barberis, P.Erdman, M.Czekaj, L.Fire, J.Pribish, E.Tserlin, S.Maniar, J.D.Batchelor, J.Liu, V.F.Patel, A.Hebert, M.Levit, A.Wang, F.Sun, S.A.Huang. Discovery of SARXXXX92, A Pan-Pim Kinase Inhibitor, Efficacious in A KG1 Tumor Model. Bioorg.Med.Chem.Lett. V. 30 27625 2020.
ISSN: ESSN 1464-3405
PubMed: 33096160
DOI: 10.1016/J.BMCL.2020.127625

Page generated: Fri Aug 2 03:14:31 2024

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