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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: Thu Aug 1 01:00:17 2024

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