Fluorine in PDB 7rs0: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18, PDB code: 7rs0 was solved by J.Min, J.C.Nwachukwu, C.K.Min, J.W.Njeri, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, S.Yan, R.Houtman, P.R.Griffin, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 89.48 / 1.67
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 53.27, 58.804, 92.667, 79.95, 75.46, 63.1
R / Rfree (%) 19.2 / 22.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 (pdb code 7rs0). 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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18, PDB code: 7rs0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7rs0

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Fluorine binding site 1 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:129.1
occ:1.00
F46 B:7I9601 0.0 129.1 1.0
C45 B:7I9601 1.4 137.3 1.0
F47 B:7I9601 2.2 129.6 1.0
F48 B:7I9601 2.2 181.9 1.0
C24 B:7I9601 2.4 131.7 1.0
C04 B:7I9601 3.1 78.7 1.0
N22 B:7I9601 3.6 127.8 1.0
CZ B:PHE404 3.8 41.4 1.0
C06 B:7I9601 3.8 73.7 1.0
C03 B:7I9601 4.0 89.8 1.0
CD2 B:PHE425 4.1 52.4 1.0
CE B:MET421 4.1 146.3 1.0
CD1 B:LEU428 4.2 26.9 1.0
CE1 B:PHE404 4.2 37.9 1.0
S42 B:7I9601 4.2 95.0 1.0
CG B:MET421 4.5 125.2 1.0
O44 B:7I9601 4.5 81.4 1.0
CE2 B:PHE425 4.5 58.8 1.0
CG2 B:ILE424 4.7 39.2 1.0
N B:PHE425 4.7 39.6 1.0
C1 B:7I9601 4.7 127.7 1.0
O07 B:7I9601 4.8 71.3 1.0
O B:MET421 4.8 58.4 1.0
CA B:PHE425 4.9 35.4 1.0
CD1 B:LEU346 4.9 63.4 1.0
C05 B:7I9601 4.9 69.7 1.0
CG B:PHE425 5.0 43.0 1.0
CE2 B:PHE404 5.0 45.5 1.0

Fluorine binding site 2 out of 6 in 7rs0

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Fluorine binding site 2 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:129.6
occ:1.00
F47 B:7I9601 0.0 129.6 1.0
C45 B:7I9601 1.4 137.3 1.0
F46 B:7I9601 2.2 129.1 1.0
F48 B:7I9601 2.2 181.9 1.0
C24 B:7I9601 2.4 131.7 1.0
O B:MET421 2.6 58.4 1.0
CG B:MET421 2.9 125.2 1.0
N22 B:7I9601 3.4 127.8 1.0
C B:MET421 3.4 68.2 1.0
CD2 B:PHE425 3.5 52.4 1.0
N B:PHE425 3.6 39.6 1.0
CA B:MET421 3.7 78.3 1.0
CB B:MET421 3.8 103.9 1.0
C1 B:7I9601 3.9 127.7 1.0
CE B:MET421 4.0 146.3 1.0
CB B:PHE425 4.0 39.7 1.0
CA B:PHE425 4.1 35.4 1.0
CB B:ILE424 4.1 41.0 1.0
SD B:MET421 4.2 165.8 1.0
CG B:PHE425 4.3 43.0 1.0
C B:ILE424 4.3 38.7 1.0
CG2 B:ILE424 4.4 39.2 1.0
CE2 B:PHE425 4.5 58.8 1.0
N B:VAL422 4.6 60.0 1.0
S42 B:7I9601 4.6 95.0 1.0
CA B:ILE424 4.6 41.9 1.0
C04 B:7I9601 4.7 78.7 1.0
O44 B:7I9601 4.7 81.4 1.0
N B:ILE424 4.9 39.1 1.0

Fluorine binding site 3 out of 6 in 7rs0

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Fluorine binding site 3 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:181.9
occ:1.00
F48 B:7I9601 0.0 181.9 1.0
C45 B:7I9601 1.4 137.3 1.0
F47 B:7I9601 2.2 129.6 1.0
F46 B:7I9601 2.2 129.1 1.0
C24 B:7I9601 2.4 131.7 1.0
N22 B:7I9601 2.6 127.8 1.0
O44 B:7I9601 2.8 81.4 1.0
CG2 B:ILE424 2.9 39.2 1.0
S42 B:7I9601 3.1 95.0 1.0
CB B:ILE424 3.1 41.0 1.0
C04 B:7I9601 3.3 78.7 1.0
C1 B:7I9601 3.6 127.7 1.0
C03 B:7I9601 3.9 89.8 1.0
O B:MET421 4.0 58.4 1.0
CD1 B:ILE424 4.1 51.4 1.0
N B:PHE425 4.2 39.6 1.0
CG1 B:ILE424 4.2 46.1 1.0
C06 B:7I9601 4.2 73.7 1.0
C B:ILE424 4.2 38.7 1.0
CA B:ILE424 4.2 41.9 1.0
CD1 B:LEU428 4.3 26.9 1.0
O07 B:7I9601 4.3 71.3 1.0
O43 B:7I9601 4.4 105.6 1.0
CG B:MET421 4.7 125.2 1.0
C02 B:7I9601 4.8 78.2 1.0
O B:ILE424 4.8 33.0 1.0
C B:MET421 4.9 68.2 1.0
CA B:MET421 4.9 78.3 1.0
CA B:PHE425 5.0 35.4 1.0
N B:ILE424 5.0 39.1 1.0

Fluorine binding site 4 out of 6 in 7rs0

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Fluorine binding site 4 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F601

b:68.2
occ:1.00
F46 D:7I9601 0.0 68.2 1.0
C45 D:7I9601 1.4 107.3 1.0
F48 D:7I9601 2.2 108.4 1.0
F47 D:7I9601 2.2 119.8 1.0
C24 D:7I9601 2.4 98.0 1.0
CD2 D:PHE425 3.3 52.5 1.0
N22 D:7I9601 3.6 109.2 1.0
C04 D:7I9601 3.9 82.6 1.0
CE2 D:PHE425 4.0 55.9 1.0
CZ D:PHE404 4.1 39.4 1.0
CG D:PHE425 4.2 45.2 1.0
N D:PHE425 4.3 38.1 1.0
CA D:PHE425 4.4 36.4 1.0
CB D:PHE425 4.4 43.5 1.0
S42 D:7I9601 4.5 79.1 1.0
CD1 D:LEU428 4.6 28.1 1.0
C1 D:7I9601 4.6 99.5 1.0
CE1 D:PHE404 4.7 39.1 1.0
O44 D:7I9601 4.7 79.3 1.0
C03 D:7I9601 4.8 85.2 1.0
C06 D:7I9601 4.8 78.8 1.0
CD1 D:LEU402 4.9 31.0 1.0
CG2 D:ILE424 5.0 36.9 1.0

Fluorine binding site 5 out of 6 in 7rs0

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Fluorine binding site 5 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F601

b:119.8
occ:1.00
F47 D:7I9601 0.0 119.8 1.0
C45 D:7I9601 1.4 107.3 1.0
F46 D:7I9601 2.2 68.2 1.0
F48 D:7I9601 2.2 108.4 1.0
C24 D:7I9601 2.4 98.0 1.0
N22 D:7I9601 3.1 109.2 1.0
C1 D:7I9601 3.4 99.5 1.0
N D:VAL422 3.6 54.0 1.0
CD2 D:PHE425 3.9 52.5 1.0
N D:PHE425 4.0 38.1 1.0
CB D:PHE425 4.2 43.5 1.0
CA D:VAL422 4.4 58.5 1.0
CB D:ILE424 4.5 37.7 1.0
CA D:PHE425 4.5 36.4 1.0
S42 D:7I9601 4.5 79.1 1.0
CG D:PHE425 4.6 45.2 1.0
O44 D:7I9601 4.7 79.3 1.0
C D:ILE424 4.8 37.6 1.0
CE2 D:PHE425 4.9 55.9 1.0

Fluorine binding site 6 out of 6 in 7rs0

Go back to Fluorine Binding Sites List in 7rs0
Fluorine binding site 6 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-18 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F601

b:108.4
occ:1.00
F48 D:7I9601 0.0 108.4 1.0
C45 D:7I9601 1.4 107.3 1.0
F46 D:7I9601 2.2 68.2 1.0
F47 D:7I9601 2.2 119.8 1.0
C24 D:7I9601 2.4 98.0 1.0
N22 D:7I9601 2.6 109.2 1.0
O44 D:7I9601 2.9 79.3 1.0
CG2 D:ILE424 3.2 36.9 1.0
CB D:ILE424 3.2 37.7 1.0
S42 D:7I9601 3.2 79.1 1.0
C1 D:7I9601 3.5 99.5 1.0
N D:PHE425 3.8 38.1 1.0
C04 D:7I9601 3.8 82.6 1.0
C D:ILE424 4.0 37.6 1.0
CA D:ILE424 4.1 38.1 1.0
CD1 D:ILE424 4.2 45.1 1.0
C03 D:7I9601 4.3 85.2 1.0
CG1 D:ILE424 4.3 40.0 1.0
CD1 D:LEU428 4.4 28.1 1.0
O43 D:7I9601 4.5 107.0 1.0
CA D:PHE425 4.5 36.4 1.0
C06 D:7I9601 4.6 78.8 1.0
O D:ILE424 4.7 34.3 1.0
N D:ILE424 4.8 38.6 1.0
O07 D:7I9601 4.8 77.2 1.0
CD2 D:PHE425 4.9 52.5 1.0
CB D:PHE425 5.0 43.5 1.0

Reference:

J.Min, J.C.Nwachukwu, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, V.S.Guillen, Y.Ziegler, S.Yan, K.E.Carlson, Y.Hou, H.S.Kim, S.Novick, B.D.Pascal, R.Houtman, P.R.Griffin, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles. Dual Mechanism Estrogen Receptor Inhibitors To Be Published.
Page generated: Fri Sep 24 13:30:51 2021

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