Atomistry » Fluorine » PDB 4dbu-4e28 » 4dbu
Atomistry »
  Fluorine »
    PDB 4dbu-4e28 »
      4dbu »

Fluorine in PDB 4dbu: Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid

Enzymatic activity of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid

All present enzymatic activity of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid:
1.1.1.112; 1.1.1.188; 1.1.1.213; 1.1.1.63; 1.1.1.64; 1.3.1.20;

Protein crystallography data

The structure of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid, PDB code: 4dbu was solved by M.Chen, D.W.Christianson, J.D.Winkler, T.M.Penning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.51 / 2.53
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 47.268, 49.136, 84.725, 71.90, 81.58, 70.26
R / Rfree (%) 22.8 / 29.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid (pdb code 4dbu). 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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid, PDB code: 4dbu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4dbu

Go back to Fluorine Binding Sites List in 4dbu
Fluorine binding site 1 out of 6 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid


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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:24.3
occ:1.00
 F18 A:BT9402 0.0 24.3 1.0
C17 A:BT9402 1.3 26.9 1.0
F20 A:BT9402 2.1 27.8 1.0
F19 A:BT9402 2.1 32.1 1.0
C11 A:BT9402 2.4 23.2 1.0
C10 A:BT9402 2.8 29.6 1.0
CE A:MET120 3.0 31.2 1.0
CG A:PRO318 3.5 25.5 1.0
CG A:ASN167 3.5 16.0 1.0
CB A:ASN167 3.6 13.9 1.0
C12 A:BT9402 3.6 22.7 1.0
ND2 A:ASN167 3.6 12.5 1.0
OG A:SER118 3.8 16.6 1.0
CD A:PRO318 3.9 29.4 1.0
OD1 A:ASN167 4.1 17.6 1.0
C09 A:BT9402 4.2 25.9 1.0
CB A:SER118 4.4 19.4 1.0
CB A:PRO318 4.7 23.6 1.0
SD A:MET120 4.7 26.6 1.0
C13 A:BT9402 4.7 24.1 1.0
CD A:PRO119 4.8 13.6 1.0
O A:ASN167 4.8 16.2 1.0
CA A:ASN167 4.9 18.0 1.0

Fluorine binding site 2 out of 6 in 4dbu

Go back to Fluorine Binding Sites List in 4dbu
Fluorine binding site 2 out of 6 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid


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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:32.1
occ:1.00
 F19 A:BT9402 0.0 32.1 1.0
C17 A:BT9402 1.3 26.9 1.0
F20 A:BT9402 2.1 27.8 1.0
F18 A:BT9402 2.1 24.3 1.0
C11 A:BT9402 2.3 23.2 1.0
C12 A:BT9402 3.2 22.7 1.0
C10 A:BT9402 3.2 29.6 1.0
CE A:MET120 3.6 31.2 1.0
O A:HOH1038 3.8 36.9 1.0
CG A:PRO318 3.9 25.5 1.0
CE2 A:TYR319 4.3 27.0 1.0
CD2 A:PHE306 4.3 40.7 1.0
C13 A:BT9402 4.4 24.1 1.0
C09 A:BT9402 4.4 25.9 1.0
CD A:PRO318 4.5 29.4 1.0
CE2 A:PHE306 4.7 40.1 1.0
CD1 A:PHE311 4.7 44.5 1.0
CG A:ASN167 4.8 16.0 1.0
OH A:TYR319 4.9 23.9 1.0
OD1 A:ASN167 4.9 17.6 1.0
ND2 A:ASN167 4.9 12.5 1.0
C08 A:BT9402 4.9 21.6 1.0
CZ A:TYR319 4.9 24.0 1.0

Fluorine binding site 3 out of 6 in 4dbu

Go back to Fluorine Binding Sites List in 4dbu
Fluorine binding site 3 out of 6 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid


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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:27.8
occ:1.00
 F20 A:BT9402 0.0 27.8 1.0
C17 A:BT9402 1.3 26.9 1.0
F19 A:BT9402 2.1 32.1 1.0
F18 A:BT9402 2.1 24.3 1.0
C11 A:BT9402 2.3 23.2 1.0
C12 A:BT9402 2.7 22.7 1.0
OD1 A:ASN167 2.8 17.6 1.0
CG A:ASN167 2.9 16.0 1.0
ND2 A:ASN167 3.2 12.5 1.0
OH A:TYR216 3.5 22.7 1.0
C10 A:BT9402 3.6 29.6 1.0
CB A:ASN167 3.6 13.9 1.0
C13 A:BT9402 4.1 24.1 1.0
CG A:PRO318 4.1 25.5 1.0
OH A:TYR319 4.1 23.9 1.0
O A:HOH1005 4.2 14.8 1.0
CE2 A:TYR319 4.7 27.0 1.0
CZ A:TYR319 4.7 24.0 1.0
CA A:ASN167 4.7 18.0 1.0
C09 A:BT9402 4.7 25.9 1.0
CZ A:TYR216 4.9 19.8 1.0
C08 A:BT9402 4.9 21.6 1.0
CE A:MET120 5.0 31.2 1.0

Fluorine binding site 4 out of 6 in 4dbu

Go back to Fluorine Binding Sites List in 4dbu
Fluorine binding site 4 out of 6 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid


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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:42.5
occ:1.00
 F18 B:BT9402 0.0 42.5 1.0
C17 B:BT9402 1.3 43.5 1.0
F20 B:BT9402 2.1 38.6 1.0
F19 B:BT9402 2.1 42.4 1.0
C11 B:BT9402 2.4 44.5 1.0
C12 B:BT9402 2.8 41.4 1.0
OD1 B:ASN167 3.2 27.7 1.0
CG B:ASN167 3.2 27.2 1.0
CE2 B:TYR319 3.6 41.6 1.0
ND2 B:ASN167 3.6 26.4 1.0
C10 B:BT9402 3.7 43.9 1.0
CB B:ASN167 3.7 21.2 1.0
OH B:TYR319 3.8 34.8 1.0
OH B:TYR216 4.0 24.8 1.0
CZ B:TYR319 4.1 36.0 1.0
C13 B:BT9402 4.2 37.4 1.0
O B:HOH1003 4.3 21.6 1.0
CD2 B:PHE306 4.3 53.9 1.0
CE2 B:PHE306 4.4 46.7 1.0
CD2 B:TYR319 4.5 44.0 1.0
CG B:PRO318 4.5 35.2 1.0
CA B:ASN167 4.7 19.4 1.0
C09 B:BT9402 4.8 48.0 1.0

Fluorine binding site 5 out of 6 in 4dbu

Go back to Fluorine Binding Sites List in 4dbu
Fluorine binding site 5 out of 6 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid


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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:42.4
occ:1.00
 F19 B:BT9402 0.0 42.4 1.0
C17 B:BT9402 1.3 43.5 1.0
F20 B:BT9402 2.1 38.6 1.0
F18 B:BT9402 2.1 42.5 1.0
C11 B:BT9402 2.3 44.5 1.0
C10 B:BT9402 2.9 43.9 1.0
CB B:ASN167 3.2 21.2 1.0
CG B:ASN167 3.3 27.2 1.0
ND2 B:ASN167 3.3 26.4 1.0
C12 B:BT9402 3.5 41.4 1.0
OG B:SER118 3.5 28.0 1.0
CE B:MET120 3.7 43.7 1.0
CG B:PRO318 3.9 35.2 1.0
OD1 B:ASN167 4.0 27.7 1.0
C09 B:BT9402 4.3 48.0 1.0
O B:ASN167 4.4 18.6 1.0
CD B:PRO119 4.4 25.4 1.0
CA B:ASN167 4.5 19.4 1.0
CD B:PRO318 4.6 38.6 1.0
CB B:SER118 4.6 25.5 1.0
C13 B:BT9402 4.7 37.4 1.0
C B:ASN167 5.0 20.1 1.0

Fluorine binding site 6 out of 6 in 4dbu

Go back to Fluorine Binding Sites List in 4dbu
Fluorine binding site 6 out of 6 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid


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 Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 (AKR1C3) in Complex with Nadp+ and 3-((4 -(Trifluoromethyl)Phenyl) Amino)Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F402

b:38.6
occ:1.00
 F20 B:BT9402 0.0 38.6 1.0
C17 B:BT9402 1.3 43.5 1.0
F19 B:BT9402 2.1 42.4 1.0
F18 B:BT9402 2.1 42.5 1.0
C11 B:BT9402 2.3 44.5 1.0
C10 B:BT9402 2.9 43.9 1.0
C12 B:BT9402 3.4 41.4 1.0
CE2 B:PHE306 3.5 46.7 1.0
CE B:MET120 3.5 43.7 1.0
CD2 B:PHE306 4.1 53.9 1.0
CE2 B:TYR319 4.1 41.6 1.0
C09 B:BT9402 4.2 48.0 1.0
CG B:PRO318 4.3 35.2 1.0
CZ B:PHE306 4.4 51.0 1.0
CD2 B:TYR319 4.5 44.0 1.0
C13 B:BT9402 4.6 37.4 1.0
CD B:PRO318 4.6 38.6 1.0
SD B:MET120 4.8 38.1 1.0
CG B:ASN167 4.9 27.2 1.0
ND2 B:ASN167 4.9 26.4 1.0
C08 B:BT9402 4.9 42.7 1.0

Reference:

M.Chen, A.O.Adeniji, B.M.Twenter, J.D.Winkler, D.W.Christianson, T.M.Penning. Crystal Structures of AKR1C3 Containing An N-(Aryl)Amino-Benzoate Inhibitor and A Bifunctional AKR1C3 Inhibitor and Androgen Receptor Antagonist. Therapeutic Leads For Castrate Resistant Prostate Cancer. Bioorg.Med.Chem.Lett. V. 22 3492 2012.
ISSN: ISSN 0960-894X
PubMed: 22507964
DOI: 10.1016/J.BMCL.2012.03.085
Page generated: Sun Dec 13 12:01:19 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy