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Fluorine in PDB 2pev: Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Exceeds 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 Exceeds 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 Exceeds 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 Exceeds Concentration of IDD594., PDB code: 2pev 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 / 0.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.247, 66.667, 47.226, 90.00, 92.27, 90.00
R / Rfree (%) 8.8 / 10.1

Other elements in 2pev:

The structure of Complex of Aldose Reductase with Nadp+ and Simaltaneously Bound Competetive Inhibitors Fidarestat and IDD594. Concentration of Fidarestat in Soaking Solution Exceeds Concentration of IDD594. also contains other interesting chemical elements:

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 Exceeds Concentration of IDD594. (pdb code 2pev). 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 Exceeds Concentration of IDD594., PDB code: 2pev:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 2pev

Go back to Fluorine Binding Sites List in 2pev
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 Exceeds 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 Exceeds Concentration of IDD594. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F320

b:7.3
occ:0.43
 F9 A:LDT320 0.0 7.3 0.4
F17 A:FID321 0.4 9.0 0.6
C5 A:LDT320 1.3 6.4 0.4
C14 A:FID321 1.7 6.6 0.6
C2 A:LDT320 2.3 6.2 0.4
C6 A:LDT320 2.3 6.1 0.4
C13 A:FID321 2.6 6.3 0.6
C15 A:FID321 2.6 7.2 0.6
O A:VAL47 2.9 6.4 1.0
O A:HOH2029 3.4 10.5 1.0
O A:HOH2028 3.5 8.4 1.0
C A:VAL47 3.5 5.7 1.0
C4 A:LDT320 3.6 6.2 0.4
CG1 A:VAL47 3.6 6.2 1.0
C3 A:LDT320 3.6 6.3 0.4
CD1 A:TYR48 3.6 5.6 1.0
O A:HOH4002 3.7 14.7 0.5
O A:HOH4010 3.8 9.8 0.7
NE1 A:TRP20 3.8 6.5 1.0
CA A:TYR48 3.9 5.6 1.0
CG2 A:VAL47 3.9 6.8 1.0
CD1 A:TRP20 3.9 6.1 1.0
C12 A:FID321 3.9 6.6 0.6
C16 A:FID321 3.9 7.3 0.6
N A:TYR48 3.9 5.4 1.0
C7 A:LDT320 4.1 6.6 0.4
CB A:VAL47 4.1 6.1 1.0
CE1 A:TYR48 4.3 5.7 1.0
C11 A:FID321 4.4 7.5 0.6
CA A:VAL47 4.4 5.8 1.0
CG A:TYR48 4.6 5.5 1.0
O A:HOH2189 4.7 10.5 1.0
O15 A:LDT320 4.7 6.7 0.4
O A:HOH2017 4.8 9.1 1.0
CB A:TYR48 4.8 5.7 1.0
C A:TYR48 4.8 5.8 1.0
CE2 A:TRP20 4.9 6.3 1.0
CG A:TRP20 5.0 5.9 1.0

Fluorine binding site 2 out of 3 in 2pev

Go back to Fluorine Binding Sites List in 2pev
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 Exceeds 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 Exceeds Concentration of IDD594. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F320

b:8.0
occ:0.43
 F14 A:LDT320 0.0 8.0 0.4
C27 A:LDT320 1.3 6.9 0.4
N A:LEU300 1.6 9.6 0.6
CA A:LEU300 1.8 10.2 0.6
CB A:LEU300 2.0 9.8 0.6
O20 A:FID321 2.1 9.1 0.6
C24 A:LDT320 2.3 6.8 0.4
C28 A:LDT320 2.4 6.9 0.4
C A:ALA299 2.7 9.8 0.6
C13 A:LDT320 2.8 7.3 0.4
C19 A:FID321 2.9 8.5 0.6
C A:ALA299 3.0 8.3 0.4
CA A:ALA299 3.1 8.5 0.4
CG A:LEU300 3.1 11.1 0.6
CH2 A:TRP111 3.2 8.5 1.0
CD1 A:LEU300 3.2 12.4 0.6
N A:ALA299 3.2 8.4 0.4
N A:LEU300 3.3 7.8 0.4
C A:LEU300 3.3 11.5 0.6
N21 A:FID321 3.5 10.3 0.6
O A:ALA299 3.5 9.5 0.4
N A:ALA299 3.5 9.3 0.6
CA A:ALA299 3.5 9.7 0.6
O A:ALA299 3.5 11.3 0.6
CB A:LEU300 3.5 8.3 0.4
CZ2 A:TRP111 3.5 8.4 1.0
C25 A:LDT320 3.6 6.9 0.4
C26 A:LDT320 3.6 7.0 0.4
C A:CYS298 3.7 8.2 0.6
C A:CYS298 3.8 7.3 0.4
CZ3 A:TRP111 3.8 8.0 1.0
O A:CYS298 3.8 8.3 0.4
C9 A:FID321 3.9 7.9 0.6
O A:CYS298 4.0 9.6 0.6
CA A:LEU300 4.0 8.1 0.4
N A:LEU301 4.0 14.1 0.6
C29 A:LDT320 4.1 6.7 0.4
O A:LEU300 4.2 12.2 0.6
N17 A:LDT320 4.2 6.5 0.4
O A:HOH4296 4.2 13.7 0.6
CD2 A:LEU300 4.2 11.8 0.6
CE2 A:TRP111 4.4 7.5 1.0
CA A:CYS298 4.4 9.2 0.6
SG A:CYS298 4.5 6.9 0.2
CA A:CYS298 4.5 6.0 0.2
OH A:TYR309 4.5 9.0 0.4
CB A:ALA299 4.5 9.1 0.4
CB A:CYS298 4.6 7.6 0.2
CB A:CYS298 4.6 9.0 0.6
CE2 A:PHE311 4.6 8.6 0.3
CE3 A:TRP111 4.7 7.3 1.0
CA A:CYS298 4.7 6.0 0.2
CE2 A:PHE311 4.8 7.2 0.2
C8I A:FID321 4.8 7.2 0.6
CE1 A:TYR309 4.8 8.3 0.4
CG A:LEU300 4.9 9.1 0.4
O10 A:FID321 4.9 9.0 0.6
CD2 A:TRP111 4.9 7.0 1.0
CB A:ALA299 4.9 11.7 0.6
O A:HOH4517 4.9 19.4 0.5
CE2 A:PHE311 5.0 7.5 0.5

Fluorine binding site 3 out of 3 in 2pev

Go back to Fluorine Binding Sites List in 2pev
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 Exceeds 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 Exceeds Concentration of IDD594. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F321

b:9.0
occ:0.57
 F17 A:FID321 0.0 9.0 0.6
F9 A:LDT320 0.4 7.3 0.4
C5 A:LDT320 1.0 6.4 0.4
C14 A:FID321 1.3 6.6 0.6
C2 A:LDT320 2.0 6.2 0.4
C6 A:LDT320 2.1 6.1 0.4
C15 A:FID321 2.3 7.2 0.6
C13 A:FID321 2.3 6.3 0.6
C4 A:LDT320 3.3 6.2 0.4
C3 A:LDT320 3.3 6.3 0.4
O A:VAL47 3.3 6.4 1.0
O A:HOH2029 3.3 10.5 1.0
O A:HOH4010 3.5 9.8 0.7
C16 A:FID321 3.6 7.3 0.6
C12 A:FID321 3.6 6.6 0.6
NE1 A:TRP20 3.6 6.5 1.0
O A:HOH2028 3.6 8.4 1.0
O A:HOH4002 3.6 14.7 0.5
C7 A:LDT320 3.7 6.6 0.4
CD1 A:TRP20 3.8 6.1 1.0
CG1 A:VAL47 3.8 6.2 1.0
CD1 A:TYR48 3.9 5.6 1.0
C A:VAL47 3.9 5.7 1.0
CG2 A:VAL47 4.0 6.8 1.0
C11 A:FID321 4.1 7.5 0.6
CA A:TYR48 4.2 5.6 1.0
N A:TYR48 4.3 5.4 1.0
CB A:VAL47 4.4 6.1 1.0
CE1 A:TYR48 4.4 5.7 1.0
O15 A:LDT320 4.4 6.7 0.4
O A:HOH2189 4.6 10.5 1.0
CE2 A:TRP20 4.6 6.3 1.0
CA A:VAL47 4.8 5.8 1.0
C7I A:FID321 4.9 6.1 0.6
CG A:TYR48 4.9 5.5 1.0
CG A:TRP20 4.9 5.9 1.0
O A:HOH2017 4.9 9.1 1.0
C20 A:LDT320 4.9 7.0 0.4

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: Mon Jul 14 14:01:03 2025

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