Fluorine in PDB 1hfs: Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004

Enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004

All present enzymatic activity of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004:
3.4.24.17;

Protein crystallography data

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004, PDB code: 1hfs was solved by J.W.Becker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.70
*Space group*	C 2 2 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	84.140, 85.350, 55.260, 90.00, 90.00, 90.00
*R / R_free (%)*	18.9 / 21.7

Other elements in 1hfs:

The structure of Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004 also contains other interesting chemical elements:

Calcium	(Ca)	3 atoms
Zinc	(Zn)	2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004 (pdb code 1hfs). 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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004, PDB code: 1hfs:

Fluorine binding site 1 out of 1 in 1hfs

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Fluorine Binding Sites List in 1hfs

Fluorine binding site 1 out of 1 in the Crystal Structure of the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004

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 the Catalytic Domain of Human Fibroblast Stromelysin-1 Inhibited with the N-Carboxy-Alkyl Inhibitor L-764,004 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F256 b:20.4 occ:1.00	F1	A:L04256	0.0	20.4	1.0
	C41	A:L04256	1.3	17.8	1.0
	C42	A:L04256	2.4	18.0	1.0
	C17	A:L04256	2.4	17.1	1.0
	CD2	A:LEU226	3.2	37.1	1.0
	O	A:HOH371	3.2	34.7	1.0
	CG	A:LEU226	3.6	36.5	1.0
	C43	A:L04256	3.6	16.7	1.0
	C6	A:L04256	3.6	15.6	1.0
	CD1	A:LEU226	3.7	36.7	1.0
	NE2	A:HIS224	3.7	31.4	1.0
	CE1	A:HIS224	4.0	30.7	1.0
	CD1	A:PHE232	4.0	25.6	1.0
	C5	A:L04256	4.2	15.6	1.0
	O	A:HOH367	4.2	39.3	1.0
	CD2	A:HIS224	4.6	30.3	1.0
	CE1	A:PHE232	4.6	25.5	1.0
	O	A:HOH311	4.7	20.9	1.0
	CD2	A:LEU197	4.7	16.0	1.0
	O	A:HIS224	4.9	25.8	1.0
	ND1	A:HIS224	4.9	30.2	1.0

Reference:

C.K.Esser, R.L.Bugianesi, C.G.Caldwell, K.T.Chapman, P.L.Durette, N.N.Girotra, I.E.Kopka, T.J.Lanza, D.A.Levorse, M.Maccoss, K.A.Owens, M.M.Ponpipom, J.P.Simeone, R.K.Harrison, L.Niedzwiecki, J.W.Becker, A.I.Marcy, M.G.Axel, A.J.Christen, J.Mcdonnell, V.L.Moore, J.M.Olszewski, C.Saphos, D.M.Visco, F.Shen, A.Colletti, P.A.Krieter, W.K.Hagmann. Inhibition of Stromelysin-1 (Mmp-3) By P1'-Biphenylylethyl Carboxyalkyl Dipeptides. J.Med.Chem. V. 40 1026 1997.
ISSN: ISSN 0022-2623
PubMed: 9083493
DOI: 10.1021/JM960465T

Page generated: Wed Jul 31 11:30:37 2024

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