Fluorine in PDB 2pf8: Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594.

Enzymatic activity of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594.

All present enzymatic activity of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594.:
1.1.1.21;

Protein crystallography data

The structure of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594., PDB code: 2pf8 was solved by T.Petrova, I.Hazemann, A.Cousido, A.Mitschler, S.Ginell, A.Joachimiak, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	50.00 / 0.85
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	49.339, 66.815, 47.378, 90.00, 92.10, 90.00
*R / R_free (%)*	8.5 / 9.5

Other elements in 2pf8:

Bromine	(Br)	1 atom
Chlorine	(Cl)	1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594. (pdb code 2pf8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594., PDB code: 2pf8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2pf8

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Fluorine Binding Sites List in 2pf8

Fluorine binding site 1 out of 3 in the Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594.

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F320 b:5.5 occ:0.62	F9	A:LDT320	0.0	5.5	0.6
	F17	A:FID321	0.4	6.7	0.4
	C5	A:LDT320	1.3	4.5	0.6
	C14	A:FID321	1.7	4.4	0.4
	C2	A:LDT320	2.3	4.2	0.6
	C6	A:LDT320	2.4	5.1	0.6
	C13	A:FID321	2.6	4.0	0.4
	C15	A:FID321	2.6	5.2	0.4
	O	A:VAL47	3.0	4.3	1.0
	O	A:HOH2029	3.4	8.9	1.0
	O	A:HOH2028	3.5	6.2	1.0
	C	A:VAL47	3.5	3.7	1.0
	C3	A:LDT320	3.6	4.7	0.6
	CG1	A:VAL47	3.6	4.3	1.0
	C4	A:LDT320	3.6	3.9	0.6
	CD1	A:TYR48	3.6	3.5	1.0
	O	A:HOH4002	3.6	11.7	0.5
	O	A:HOH4010	3.8	8.0	0.7
	CA	A:TYR48	3.9	3.6	1.0
	C16	A:FID321	3.9	5.8	0.4
	CG2	A:VAL47	3.9	4.8	1.0
	NE1	A:TRP20	3.9	4.8	1.0
	C12	A:FID321	3.9	4.8	0.4
	N	A:TYR48	3.9	3.6	1.0
	CD1	A:TRP20	3.9	4.2	1.0
	C7	A:LDT320	4.1	4.2	0.6
	CB	A:VAL47	4.1	3.9	1.0
	CE1	A:TYR48	4.2	3.8	1.0
	C11	A:FID321	4.4	5.6	0.4
	CA	A:VAL47	4.4	3.9	1.0
	CG	A:TYR48	4.6	3.5	1.0
	O	A:HOH2189	4.7	8.2	1.0
	O15	A:LDT320	4.7	4.2	0.6
	CB	A:TYR48	4.8	3.7	1.0
	O	A:HOH2017	4.8	7.1	1.0
	C	A:TYR48	4.8	3.8	1.0
	CE2	A:TRP20	4.9	4.6	1.0

Fluorine binding site 2 out of 3 in 2pf8

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Fluorine Binding Sites List in 2pf8

Fluorine binding site 2 out of 3 in the Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594.

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F320 b:5.7 occ:0.62	F14	A:LDT320	0.0	5.7	0.6
	C27	A:LDT320	1.3	4.7	0.6
	N	A:LEU300	1.6	7.5	0.4
	CA	A:LEU300	1.9	8.1	0.4
	CB	A:LEU300	2.0	7.4	0.4
	O20	A:FID321	2.1	7.1	0.4
	C24	A:LDT320	2.3	4.7	0.6
	C28	A:LDT320	2.3	4.8	0.6
	C	A:ALA299	2.7	7.5	0.4
	C13	A:LDT320	2.8	5.2	0.6
	C19	A:FID321	2.8	6.2	0.4
	C	A:ALA299	3.0	6.0	0.6
	CA	A:ALA299	3.1	5.9	0.6
	CG	A:LEU300	3.2	8.1	0.4
	CH2	A:TRP111	3.2	6.2	1.0
	N	A:ALA299	3.2	5.6	0.6
	CD1	A:LEU300	3.3	10.2	0.4
	N	A:LEU300	3.3	5.8	0.6
	C	A:LEU300	3.4	9.1	0.4
	N	A:ALA299	3.4	7.5	0.4
	N21	A:FID321	3.4	7.8	0.4
	CA	A:ALA299	3.5	8.2	0.4
	O	A:ALA299	3.5	6.7	0.6
	O	A:ALA299	3.5	8.8	0.4
	CZ2	A:TRP111	3.6	6.3	1.0
	CB	A:LEU300	3.6	5.8	0.6
	C	A:CYS298	3.6	5.3	0.7
	C26	A:LDT320	3.6	4.6	0.6
	C25	A:LDT320	3.6	4.7	0.6
	C	A:CYS298	3.8	5.9	0.3
	CZ3	A:TRP111	3.8	5.7	1.0
	O	A:CYS298	3.9	7.5	0.7
	C9	A:FID321	3.9	5.5	0.4
	O	A:CYS298	4.0	6.9	0.3
	CA	A:LEU300	4.0	5.5	0.6
	N	A:LEU301	4.1	10.4	0.4
	C29	A:LDT320	4.1	4.8	0.6
	O	A:HOH4296	4.2	10.7	0.4
	N17	A:LDT320	4.2	5.0	0.6
	O	A:LEU300	4.2	10.3	0.4
	CD2	A:LEU300	4.3	8.9	0.4
	CA	A:CYS298	4.4	5.2	0.7
	CE2	A:TRP111	4.4	5.6	1.0
	SG	A:CYS298	4.4	6.3	0.3
	CB	A:CYS298	4.4	5.6	0.7
	OH	A:TYR309	4.5	7.0	0.6
	CB	A:ALA299	4.5	7.7	0.6
	CE3	A:TRP111	4.6	5.3	1.0
	CA	A:CYS298	4.6	4.9	0.3
	CE2	A:PHE311	4.7	5.6	0.3
	CE2	A:PHE311	4.7	6.1	0.3
	C8I	A:FID321	4.8	4.8	0.4
	CE1	A:TYR309	4.8	6.1	0.6
	CD2	A:TRP111	4.9	5.2	1.0
	CG	A:LEU300	4.9	6.9	0.6
	O10	A:FID321	4.9	7.1	0.4
	CB	A:ALA299	4.9	9.2	0.4
	O	A:HOH7587	5.0	20.4	0.3

Fluorine binding site 3 out of 3 in 2pf8

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Fluorine Binding Sites List in 2pf8

Fluorine binding site 3 out of 3 in the Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594.

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Is Equal to Concentration of IDD594. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F321 b:6.7 occ:0.38	F17	A:FID321	0.0	6.7	0.4
	F9	A:LDT320	0.4	5.5	0.6
	C5	A:LDT320	1.0	4.5	0.6
	C14	A:FID321	1.4	4.4	0.4
	C2	A:LDT320	2.1	4.2	0.6
	C6	A:LDT320	2.1	5.1	0.6
	C15	A:FID321	2.3	5.2	0.4
	C13	A:FID321	2.4	4.0	0.4
	C4	A:LDT320	3.3	3.9	0.6
	O	A:VAL47	3.3	4.3	1.0
	C3	A:LDT320	3.3	4.7	0.6
	O	A:HOH2029	3.3	8.9	1.0
	O	A:HOH4010	3.5	8.0	0.7
	C16	A:FID321	3.6	5.8	0.4
	O	A:HOH4002	3.6	11.7	0.5
	C12	A:FID321	3.6	4.8	0.4
	NE1	A:TRP20	3.6	4.8	1.0
	O	A:HOH2028	3.7	6.2	1.0
	C7	A:LDT320	3.8	4.2	0.6
	CD1	A:TYR48	3.8	3.5	1.0
	CD1	A:TRP20	3.8	4.2	1.0
	CG1	A:VAL47	3.8	4.3	1.0
	C	A:VAL47	3.9	3.7	1.0
	CG2	A:VAL47	4.1	4.8	1.0
	C11	A:FID321	4.1	5.6	0.4
	CA	A:TYR48	4.2	3.6	1.0
	N	A:TYR48	4.3	3.6	1.0
	CE1	A:TYR48	4.3	3.8	1.0
	CB	A:VAL47	4.4	3.9	1.0
	O15	A:LDT320	4.5	4.2	0.6
	O	A:HOH2189	4.7	8.2	1.0
	CE2	A:TRP20	4.7	4.6	1.0
	CA	A:VAL47	4.8	3.9	1.0
	CG	A:TYR48	4.8	3.5	1.0
	O	A:HOH2017	4.9	7.1	1.0
	C20	A:LDT320	4.9	4.3	0.6
	C7I	A:FID321	4.9	4.3	0.4
	CG	A:TRP20	4.9	4.0	1.0

Reference:

A.Cousido-Siah, T.Petrova, I.Hazemann, A.Mitschler, F.X.Ruiz, E.Howard, S.Ginell, C.Atmanene, A.Van Dorsselaer, S.Sanglier-Cianferani, A.Joachimiak, A.Podjarny. Crystal Packing Modifies Ligand Binding Affinity: the Case of Aldose Reductase. Proteins V. 80 2552 2012.
ISSN: ISSN 0887-3585
PubMed: 22752989
DOI: 10.1002/PROT.24136

Page generated: Wed Jul 31 15:35:34 2024

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