Fluorine in PDB 6c8p: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid:
2.3.3.9;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid, PDB code: 6c8p was solved by I.V.Krieger, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	44.70 / 1.64
*Space group*	P 4₃ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	78.772, 78.772, 224.698, 90.00, 90.00, 90.00
*R / R_free (%)*	18.7 / 21.7

Other elements in 6c8p:

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid (pdb code 6c8p). 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 Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid, PDB code: 6c8p:

Fluorine binding site 1 out of 1 in 6c8p

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Fluorine Binding Sites List in 6c8p

Fluorine binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid

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 Mycobacterium Tuberculosis Malate Synthase in Complex with 2-F-Phenyldiketoacid within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F804 b:30.5 occ:0.51	F15	A:EQA804	0.0	30.5	0.5
	C14	A:EQA804	1.3	38.4	1.0
	C13	A:EQA804	2.3	41.7	1.0
	C09	A:EQA804	2.4	40.8	1.0
	C07	A:EQA804	2.8	40.9	1.0
	O08	A:EQA804	2.9	35.8	1.0
	CG1	A:VAL118	3.4	27.0	1.0
	OD2	A:ASP633	3.5	40.0	0.8
	C12	A:EQA804	3.6	35.3	1.0
	C10	A:EQA804	3.6	39.5	1.0
	NH2	A:ARG339	3.7	26.1	1.0
	CE	A:MET515	3.9	26.6	1.0
	C06	A:EQA804	3.9	33.0	1.0
	CB	A:VAL118	4.0	27.4	1.0
	OD2	A:ASP633	4.0	37.2	0.2
	C11	A:EQA804	4.1	39.1	1.0
	CZ3	A:TRP541	4.3	26.2	1.0
	CE3	A:TRP541	4.5	25.6	1.0
	CG	A:ASP633	4.6	36.2	0.8
	CG2	A:VAL118	4.6	28.2	1.0
	OD2	A:ASP271	4.7	26.7	1.0
	CZ	A:ARG339	4.7	27.1	1.0
	CG	A:ASP633	4.8	34.9	0.2
	CB	A:SER275	4.8	26.6	1.0
	NH1	A:ARG339	5.0	26.3	1.0

Reference:

J.F.Ellenbarger, I.V.Krieger, H.L.Huang, S.Gomez-Coca, T.R.Ioerger, J.C.Sacchettini, S.E.Wheeler, K.R.Dunbar. Anion-Pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase By Phenyl-Diketo Acids. J Chem Inf Model V. 58 2085 2018.
ISSN: ESSN 1549-960X
PubMed: 30137983
DOI: 10.1021/ACS.JCIM.8B00417

Page generated: Tue Jul 15 10:20:49 2025

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