Fluorine in PDB 1x97: Crystal Structure of Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S)

Enzymatic activity of Crystal Structure of Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S)

All present enzymatic activity of Crystal Structure of Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S):
1.1.1.21;

Protein crystallography data

The structure of Crystal Structure of Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S), PDB code: 1x97 was solved by O.El-Kabbani, C.Darmanin, M.Oka, C.Schulze-Briese, T.Tomizaki, I.Hazemann, A.Mitschler, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	10.00 / 1.40
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	49.318, 66.311, 47.141, 90.00, 92.18, 90.00
*R / R_free (%)*	19.7 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S) (pdb code 1x97). 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 Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S), PDB code: 1x97:

Fluorine binding site 1 out of 1 in 1x97

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Fluorine Binding Sites List in 1x97

Fluorine binding site 1 out of 1 in the Crystal Structure of Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S)

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 Aldose Reductase Complexed with 2R4S (Stereoisomer of Fidarestat, 2S4S) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F1320 b:30.6 occ:0.70	F17	A:FIR1320	0.0	30.6	0.7
	O	A:HOH1699	0.8	31.1	0.7
	C14	A:FIR1320	1.4	20.0	0.7
	C13	A:FIR1320	2.3	20.4	0.8
	C15	A:FIR1320	2.4	23.1	0.7
	O	A:HOH1764	2.6	21.9	0.3
	O	A:VAL47	3.1	8.9	1.0
	O	A:HOH1347	3.2	16.6	1.0
	O	A:HOH1345	3.5	12.3	1.0
	C12	A:FIR1320	3.6	22.1	0.7
	C16	A:FIR1320	3.6	29.1	0.5
	CG2	A:VAL47	3.6	9.3	1.0
	O	A:HOH1763	3.7	22.2	1.0
	CG1	A:VAL47	3.7	9.2	1.0
	C	A:VAL47	3.7	6.4	1.0
	NE1	A:TRP20	4.0	9.1	1.0
	CB	A:VAL47	4.1	9.0	1.0
	C11	A:FIR1320	4.1	30.9	0.5
	CD1	A:TYR48	4.2	8.0	1.0
	O	A:HOH1615	4.2	15.8	1.0
	CD1	A:TRP20	4.2	8.2	1.0
	N	A:TYR48	4.3	6.6	1.0
	CA	A:TYR48	4.4	7.3	1.0
	CA	A:VAL47	4.5	9.8	1.0
	CE1	A:TYR48	4.7	7.2	1.0
	C7I	A:FIR1320	4.9	20.9	0.8

Reference:

O.El-Kabbani, C.Darmanin, M.Oka, C.Schulze-Briese, T.Tomizaki, I.Hazemann, A.Mitschler, A.Podjarny. High-Resolution Structures of Human Aldose Reductase Holoenzyme in Complex with Stereoisomers of the Potent Inhibitor Fidarestat: Stereospecific Interaction Between the Enzyme and A Cyclic Imide Type Inhibitor J.Med.Chem. V. 47 4530 2004.
ISSN: ISSN 0022-2623
PubMed: 15317464
DOI: 10.1021/JM0497794

Page generated: Wed Jul 31 13:16:46 2024

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