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Fluorine in PDB 8fh6: Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001

Enzymatic activity of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001

All present enzymatic activity of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001:
1.1.1.21; 1.1.1.300; 1.1.1.372; 1.1.1.54;

Protein crystallography data

The structure of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001, PDB code: 8fh6 was solved by R.Arenas, D.K.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.72 / 1.95
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 95.485, 95.485, 73.857, 90, 90, 120
R / Rfree (%) 16.7 / 20.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 (pdb code 8fh6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001, PDB code: 8fh6:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8fh6

Go back to Fluorine Binding Sites List in 8fh6
Fluorine binding site 1 out of 6 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001


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 (AKR1B1) Complexed with Nadp+ and Two at-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:20.6
occ:1.00
 F3 A:XXQ402 0.0 20.6 1.0
C19 A:XXQ402 1.3 20.0 1.0
F1 A:XXQ402 2.1 20.6 1.0
F2 A:XXQ402 2.1 20.4 1.0
C15 A:XXQ402 2.3 18.3 1.0
C14 A:XXQ402 3.0 16.9 1.0
CB A:CSO303 3.3 26.4 1.0
C16 A:XXQ402 3.3 18.2 1.0
CG2 A:THR113 3.5 18.8 1.0
CD1 A:TYR309 3.5 21.9 1.0
OG1 A:THR113 3.6 18.7 1.0
CE1 A:TYR309 3.8 19.2 1.0
SG A:CSO303 4.1 28.9 1.0
CB A:THR113 4.1 17.9 1.0
C13 A:XXQ402 4.2 18.1 1.0
CD A:PRO310 4.3 21.3 1.0
C12 A:XXQ402 4.5 17.7 1.0
O A:LEU300 4.5 20.2 1.0
O A:CSO303 4.6 23.8 1.0
CA A:CSO303 4.6 24.3 1.0
CG A:TYR309 4.6 20.4 1.0
CB A:LEU300 4.7 24.9 1.0
CA A:TYR309 4.8 20.9 1.0
C A:CSO303 4.9 26.3 1.0
C11 A:XXQ402 4.9 17.1 1.0
OD A:CSO303 4.9 29.4 1.0
CE3 A:TRP111 5.0 16.9 1.0

Fluorine binding site 2 out of 6 in 8fh6

Go back to Fluorine Binding Sites List in 8fh6
Fluorine binding site 2 out of 6 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:20.6
occ:1.00
 F1 A:XXQ402 0.0 20.6 1.0
C19 A:XXQ402 1.3 20.0 1.0
F2 A:XXQ402 2.1 20.4 1.0
F3 A:XXQ402 2.1 20.6 1.0
C15 A:XXQ402 2.3 18.3 1.0
C16 A:XXQ402 2.6 18.2 1.0
CE1 A:TYR309 3.2 19.2 1.0
CD1 A:TYR309 3.3 21.9 1.0
CD A:PRO310 3.4 21.3 1.0
C14 A:XXQ402 3.6 16.9 1.0
CG A:PRO310 3.9 21.6 1.0
CZ3 A:TRP111 3.9 17.4 1.0
CE3 A:TRP111 3.9 16.9 1.0
C12 A:XXQ402 4.0 17.7 1.0
O A:ALA299 4.1 30.1 1.0
CE2 A:PHE311 4.2 19.9 1.0
CZ A:TYR309 4.2 21.9 1.0
CD2 A:PHE311 4.4 19.8 1.0
C A:ALA299 4.4 31.1 1.0
CG A:TYR309 4.5 20.4 1.0
N A:PRO310 4.7 21.3 1.0
C13 A:XXQ402 4.7 18.1 1.0
OH A:TYR309 4.7 24.9 1.0
O A:LEU300 4.8 20.2 1.0
CG2 A:THR113 4.8 18.8 1.0
CH2 A:TRP111 4.8 15.3 1.0
C11 A:XXQ402 4.9 17.1 1.0
CB A:CSO303 4.9 26.4 1.0
CB A:LEU300 4.9 24.9 1.0
CD2 A:TRP111 4.9 15.4 1.0
CA A:ALA299 4.9 28.9 1.0
N A:LEU300 4.9 26.4 1.0
N3 A:XXQ402 5.0 19.5 1.0
CA A:TYR309 5.0 20.9 1.0

Fluorine binding site 3 out of 6 in 8fh6

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Fluorine binding site 3 out of 6 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:20.4
occ:1.00
 F2 A:XXQ402 0.0 20.4 1.0
C19 A:XXQ402 1.3 20.0 1.0
F1 A:XXQ402 2.1 20.6 1.0
F3 A:XXQ402 2.1 20.6 1.0
C15 A:XXQ402 2.3 18.3 1.0
C14 A:XXQ402 2.8 16.9 1.0
OG1 A:THR113 3.2 18.7 1.0
CE3 A:TRP111 3.3 16.9 1.0
CG2 A:THR113 3.3 18.8 1.0
CD A:PRO310 3.4 21.3 1.0
C16 A:XXQ402 3.4 18.2 1.0
CB A:THR113 3.9 17.9 1.0
CG A:PRO310 3.9 21.6 1.0
CZ3 A:TRP111 4.0 17.4 1.0
CD2 A:TRP111 4.0 15.4 1.0
CB A:TRP111 4.1 16.0 1.0
C13 A:XXQ402 4.1 18.1 1.0
CD A:PRO112 4.3 15.1 1.0
CG A:TRP111 4.4 16.8 1.0
CD1 A:TYR309 4.5 21.9 1.0
CG A:PRO112 4.6 16.9 1.0
C12 A:XXQ402 4.6 17.7 1.0
N A:THR113 4.6 19.0 1.0
N A:PRO310 4.7 21.3 1.0
C11 A:XXQ402 4.8 17.1 1.0
CE1 A:TYR309 4.9 19.2 1.0
CA A:TYR309 4.9 20.9 1.0
N A:PRO112 4.9 16.7 1.0
CA A:THR113 4.9 18.1 1.0

Fluorine binding site 4 out of 6 in 8fh6

Go back to Fluorine Binding Sites List in 8fh6
Fluorine binding site 4 out of 6 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:29.8
occ:1.00
 F3 A:XXQ403 0.0 29.8 1.0
C19 A:XXQ403 1.4 29.0 1.0
F2 A:XXQ403 2.1 27.2 1.0
F1 A:XXQ403 2.2 29.4 1.0
C15 A:XXQ403 2.3 25.2 1.0
C14 A:XXQ403 3.0 24.8 1.0
O A:HOH561 3.1 29.2 1.0
O A:GLY128 3.3 25.5 1.0
OG A:SER302 3.3 28.1 1.0
C16 A:XXQ403 3.3 24.4 1.0
CG2 A:VAL130 3.6 25.6 1.0
N A:VAL130 3.7 21.7 1.0
CA A:ASN129 3.8 26.1 1.0
CD2 A:LEU124 4.0 27.6 1.0
C A:ASN129 4.0 22.1 1.0
C13 A:XXQ403 4.3 24.2 1.0
C A:GLY128 4.3 27.6 1.0
CB A:SER302 4.3 29.2 1.0
CD2 A:LEU300 4.4 30.1 1.0
ND2 A:ASN129 4.5 35.8 1.0
C12 A:XXQ403 4.5 23.4 1.0
O A:HOH525 4.5 27.1 1.0
N A:ASN129 4.5 25.5 1.0
CB A:VAL130 4.6 23.0 1.0
CA A:VAL130 4.6 22.2 1.0
O A:HOH557 4.8 30.7 1.0
CB A:ASN129 4.8 29.4 1.0
C11 A:XXQ403 4.9 23.4 1.0

Fluorine binding site 5 out of 6 in 8fh6

Go back to Fluorine Binding Sites List in 8fh6
Fluorine binding site 5 out of 6 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:29.4
occ:1.00
 F1 A:XXQ403 0.0 29.4 1.0
C19 A:XXQ403 1.3 29.0 1.0
F2 A:XXQ403 2.2 27.2 1.0
F3 A:XXQ403 2.2 29.8 1.0
C15 A:XXQ403 2.3 25.2 1.0
C14 A:XXQ403 2.8 24.8 1.0
O A:GLY128 2.9 25.5 1.0
O A:HOH525 2.9 27.1 1.0
C16 A:XXQ403 3.4 24.4 1.0
CD2 A:LEU124 3.6 27.6 1.0
C A:GLY128 4.1 27.6 1.0
C13 A:XXQ403 4.2 24.2 1.0
CD1 A:LEU124 4.2 30.6 1.0
CG A:LEU124 4.5 29.1 1.0
C12 A:XXQ403 4.6 23.4 1.0
CA A:ASN129 4.8 26.1 1.0
C11 A:XXQ403 4.9 23.4 1.0
N A:ASN129 4.9 25.5 1.0
CA A:GLY128 5.0 27.8 1.0

Fluorine binding site 6 out of 6 in 8fh6

Go back to Fluorine Binding Sites List in 8fh6
Fluorine binding site 6 out of 6 in the Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:27.2
occ:1.00
 F2 A:XXQ403 0.0 27.2 1.0
C19 A:XXQ403 1.3 29.0 1.0
F3 A:XXQ403 2.1 29.8 1.0
F1 A:XXQ403 2.2 29.4 1.0
C15 A:XXQ403 2.4 25.2 1.0
C16 A:XXQ403 2.7 24.4 1.0
OG A:SER302 3.4 28.1 1.0
C14 A:XXQ403 3.6 24.8 1.0
O A:GLY128 3.8 25.5 1.0
O A:HOH557 3.8 30.7 1.0
O A:HOH525 3.8 27.1 1.0
C12 A:XXQ403 4.1 23.4 1.0
CB A:SER302 4.1 29.2 1.0
O A:HOH561 4.4 29.2 1.0
O A:HOH706 4.6 40.2 1.0
C13 A:XXQ403 4.8 24.2 1.0
CD2 A:LEU300 4.9 30.1 1.0
ND2 A:ASN129 4.9 35.8 1.0
O A:HOH663 4.9 38.9 1.0
C A:GLY128 4.9 27.6 1.0
C11 A:XXQ403 5.0 23.4 1.0

Reference:

R.Arenas, D.K.Wilson. Crystal Structure of Aldose Reductase (AKR1B1) Complexed with Nadp+ and Two at-001 To Be Published.
Page generated: Thu Dec 28 04:29:33 2023

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