Fluorine in PDB 7xqe: Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039

Protein crystallography data

The structure of Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039, PDB code: 7xqe was solved by X.Wu, C.Li, Y.Zhang, Y.Xu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.57
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 83.47, 83.47, 317.319, 90, 90, 90
R / Rfree (%) 22.7 / 27.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039 (pdb code 7xqe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 10 binding sites of Fluorine where determined in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039, PDB code: 7xqe:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 10 in 7xqe

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Fluorine binding site 1 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


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Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:78.0
occ:1.00
 FBI A:H4I601 0.0 78.0 1.0
CBH A:H4I601 1.3 71.7 1.0
CBC A:H4I601 2.3 72.5 1.0
CBG A:H4I601 2.4 69.8 1.0
SAZ A:H4I601 2.8 74.8 1.0
OBA A:H4I601 2.9 74.8 1.0
NAY A:H4I601 3.0 68.8 1.0
O A:PHE377 3.2 50.9 1.0
CBD A:H4I601 3.6 67.2 1.0
CBF A:H4I601 3.6 65.8 1.0
CB A:ALA368 3.6 52.8 1.0
CAD A:H4I601 3.8 69.0 1.0
CAC A:H4I601 3.8 66.4 1.0
CBE A:H4I601 4.1 65.5 1.0
CD2 A:PHE377 4.1 59.0 1.0
C A:PHE377 4.2 51.4 1.0
CD1 A:LEU287 4.3 69.8 1.0
OBB A:H4I601 4.3 75.3 1.0
CB A:PHE377 4.5 53.8 1.0
FBJ A:H4I601 4.8 61.8 1.0
CG A:PHE377 4.8 54.0 1.0
CA A:PHE377 4.9 51.0 1.0

Fluorine binding site 2 out of 10 in 7xqe

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Fluorine binding site 2 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


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 Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:61.8
occ:1.00
 FBJ A:H4I601 0.0 61.8 1.0
CBF A:H4I601 1.4 65.8 1.0
CBG A:H4I601 2.4 69.8 1.0
CBE A:H4I601 2.5 65.5 1.0
N A:MET365 3.1 58.9 1.0
C A:ARG364 3.3 59.4 1.0
CA A:MET365 3.3 58.6 1.0
CB A:ARG364 3.4 49.6 1.0
O A:ARG364 3.5 65.1 1.0
O A:VAL361 3.6 63.7 1.0
CBH A:H4I601 3.7 71.7 1.0
CB A:MET365 3.7 61.0 1.0
CBD A:H4I601 3.7 67.2 1.0
CA A:ARG364 4.0 54.9 1.0
CBC A:H4I601 4.2 72.5 1.0
C A:VAL361 4.6 60.6 1.0
CG A:MET365 4.6 63.1 1.0
C A:MET365 4.7 55.0 1.0
CG A:ARG364 4.8 48.9 1.0
FBI A:H4I601 4.8 78.0 1.0
CG1 A:VAL361 4.8 52.9 1.0
OE1 A:GLN286 4.8 73.9 1.0
N A:ARG364 4.9 54.3 1.0
CA A:VAL361 5.0 57.5 1.0
CD A:ARG364 5.0 50.0 1.0

Fluorine binding site 3 out of 10 in 7xqe

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Fluorine binding site 3 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


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 Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:82.9
occ:1.00
 FAW A:H4I601 0.0 82.9 1.0
CAU A:H4I601 1.3 72.2 1.0
FAX A:H4I601 2.1 76.4 1.0
FAV A:H4I601 2.1 68.9 1.0
CAR A:H4I601 2.2 70.5 1.0
CAQ A:H4I601 2.6 68.0 1.0
CD1 A:LEU362 3.1 68.5 1.0
CAS A:H4I601 3.5 70.5 1.0
CA A:LEU362 3.6 60.7 1.0
SD A:MET365 3.8 70.2 1.0
CG1 A:VAL361 3.9 52.9 1.0
CB A:LEU362 3.9 64.5 1.0
N A:LEU362 4.0 61.0 1.0
CAP A:H4I601 4.0 71.2 1.0
CG A:LEU362 4.1 67.6 1.0
C A:VAL361 4.3 60.6 1.0
O A:VAL361 4.3 63.7 1.0
CG2 A:ILE400 4.3 59.5 1.0
CB A:MET365 4.3 61.0 1.0
CG A:MET365 4.5 63.1 1.0
CAT A:H4I601 4.6 70.0 1.0
CB A:VAL361 4.7 54.6 1.0
C A:LEU362 4.8 59.5 1.0
CAO A:H4I601 4.8 72.0 1.0
O A:LEU362 5.0 59.5 1.0
CD1 A:ILE400 5.0 59.1 1.0

Fluorine binding site 4 out of 10 in 7xqe

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Fluorine binding site 4 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


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 Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:76.4
occ:1.00
 FAX A:H4I601 0.0 76.4 1.0
CAU A:H4I601 1.3 72.2 1.0
FAW A:H4I601 2.1 82.9 1.0
FAV A:H4I601 2.1 68.9 1.0
CAR A:H4I601 2.2 70.5 1.0
CAS A:H4I601 2.9 70.5 1.0
CAQ A:H4I601 3.1 68.0 1.0
CG1 A:VAL361 3.3 52.9 1.0
CB A:VAL361 3.9 54.6 1.0
O A:MET358 4.1 63.8 1.0
CD1 A:LEU362 4.2 68.5 1.0
CAT A:H4I601 4.2 70.0 1.0
N A:LEU362 4.2 61.0 1.0
CAP A:H4I601 4.3 71.2 1.0
CD1 A:LEU324 4.3 59.4 1.0
CA A:LEU362 4.4 60.7 1.0
CB A:LEU362 4.5 64.5 1.0
C A:VAL361 4.5 60.6 1.0
SD A:MET358 4.5 78.2 1.0
CAO A:H4I601 4.8 72.0 1.0
CA A:VAL361 4.9 57.5 1.0
C A:MET358 4.9 63.6 1.0
CG A:LEU362 4.9 67.6 1.0
CA A:MET358 5.0 65.8 1.0

Fluorine binding site 5 out of 10 in 7xqe

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Fluorine binding site 5 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


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 Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:68.9
occ:1.00
 FAV A:H4I601 0.0 68.9 1.0
CAU A:H4I601 1.3 72.2 1.0
FAX A:H4I601 2.1 76.4 1.0
FAW A:H4I601 2.1 82.9 1.0
CAR A:H4I601 2.3 70.5 1.0
CAS A:H4I601 2.7 70.5 1.0
CD1 A:ILE400 3.4 59.1 1.0
CAQ A:H4I601 3.5 68.0 1.0
CD1 A:LEU362 3.6 68.5 1.0
CG1 A:ILE400 3.7 56.3 1.0
CAT A:H4I601 4.1 70.0 1.0
CG2 A:ILE400 4.1 59.5 1.0
CB A:ILE400 4.6 55.6 1.0
CAP A:H4I601 4.6 71.2 1.0
CG A:LEU362 4.8 67.6 1.0
CAO A:H4I601 4.9 72.0 1.0
CAH A:H4I601 4.9 69.8 1.0
CB A:LEU362 5.0 64.5 1.0

Fluorine binding site 6 out of 10 in 7xqe

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Fluorine binding site 6 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


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 Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:62.0
occ:1.00
 FBI B:H4I601 0.0 62.0 1.0
CBH B:H4I601 1.4 64.7 1.0
CBG B:H4I601 2.4 58.2 1.0
CBC B:H4I601 2.4 68.3 1.0
OBA B:H4I601 2.9 65.0 1.0
SAZ B:H4I601 3.0 70.5 1.0
CB B:ALA368 3.4 53.5 1.0
NAY B:H4I601 3.5 69.1 1.0
O B:PHE377 3.6 56.5 1.0
CBF B:H4I601 3.7 61.9 1.0
CBD B:H4I601 3.7 64.4 1.0
CD2 B:LEU287 3.9 68.6 1.0
CBE B:H4I601 4.2 66.1 1.0
CD2 B:PHE377 4.2 46.9 1.0
CAC B:H4I601 4.2 64.3 1.0
CAD B:H4I601 4.3 63.3 1.0
OBB B:H4I601 4.5 79.5 1.0
C B:PHE377 4.6 53.8 1.0
CB B:PHE377 4.6 47.2 1.0
FBJ B:H4I601 4.7 63.6 1.0
CG B:LEU287 4.7 68.2 1.0
CD2 B:LEU292 4.8 55.6 1.0
CA B:ALA368 4.9 53.5 1.0
CG B:PHE377 4.9 45.6 1.0

Fluorine binding site 7 out of 10 in 7xqe

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Fluorine binding site 7 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:63.6
occ:1.00
 FBJ B:H4I601 0.0 63.6 1.0
CBF B:H4I601 1.3 61.9 1.0
CBG B:H4I601 2.3 58.2 1.0
CBE B:H4I601 2.3 66.1 1.0
N B:MET365 3.3 56.5 1.0
CA B:MET365 3.3 55.6 1.0
O B:VAL361 3.5 46.6 1.0
CB B:MET365 3.5 57.8 1.0
C B:ARG364 3.6 50.2 1.0
CBH B:H4I601 3.6 64.7 1.0
CBD B:H4I601 3.6 64.4 1.0
CB B:ARG364 3.7 50.4 1.0
O B:ARG364 3.9 52.4 1.0
CBC B:H4I601 4.1 68.3 1.0
CG B:MET365 4.2 57.7 1.0
CA B:ARG364 4.3 48.9 1.0
C B:VAL361 4.5 46.9 1.0
CG1 B:VAL361 4.5 43.4 1.0
CB B:ALA327 4.7 62.0 1.0
OE1 B:GLN286 4.7 68.6 1.0
FBI B:H4I601 4.7 62.0 1.0
C B:MET365 4.8 48.6 1.0
CA B:VAL361 4.9 47.0 1.0

Fluorine binding site 8 out of 10 in 7xqe

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Fluorine binding site 8 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:77.7
occ:1.00
 FAW B:H4I601 0.0 77.7 1.0
CAU B:H4I601 1.3 66.8 1.0
FAX B:H4I601 2.1 72.6 1.0
FAV B:H4I601 2.1 62.0 1.0
CAR B:H4I601 2.2 63.0 1.0
CAQ B:H4I601 2.6 59.2 1.0
CD1 B:LEU362 3.0 53.0 1.0
CAS B:H4I601 3.5 65.5 1.0
CA B:LEU362 3.6 53.1 1.0
CG1 B:VAL361 3.6 43.4 1.0
CB B:LEU362 3.8 52.5 1.0
N B:LEU362 3.8 47.1 1.0
CG B:LEU362 3.9 52.1 1.0
CAP B:H4I601 4.0 59.5 1.0
CE B:MET365 4.1 62.1 1.0
C B:VAL361 4.2 46.9 1.0
CB B:VAL361 4.4 44.7 1.0
O B:VAL361 4.4 46.6 1.0
O B:MET358 4.6 51.5 1.0
CAT B:H4I601 4.6 66.2 1.0
CB B:MET365 4.7 57.8 1.0
CD2 B:LEU362 4.8 53.7 1.0
CAO B:H4I601 4.9 65.4 1.0
C B:LEU362 4.9 54.0 1.0
CG2 B:ILE400 5.0 46.4 1.0
CA B:VAL361 5.0 47.0 1.0

Fluorine binding site 9 out of 10 in 7xqe

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Fluorine binding site 9 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:72.6
occ:1.00
 FAX B:H4I601 0.0 72.6 1.0
CAU B:H4I601 1.3 66.8 1.0
FAV B:H4I601 2.1 62.0 1.0
FAW B:H4I601 2.1 77.7 1.0
CAR B:H4I601 2.3 63.0 1.0
CAS B:H4I601 2.8 65.5 1.0
CAQ B:H4I601 3.5 59.2 1.0
SD B:MET358 4.0 63.9 1.0
CAT B:H4I601 4.1 66.2 1.0
CG1 B:VAL361 4.2 43.4 1.0
CD1 B:LEU362 4.4 53.0 1.0
O2 B:GOL602 4.6 75.4 1.0
O B:MET358 4.6 51.5 1.0
CD2 B:LEU324 4.6 62.9 1.0
CAP B:H4I601 4.6 59.5 1.0
C2 B:GOL602 4.7 69.5 1.0
CB B:VAL361 4.7 44.7 1.0
O3 B:GOL602 4.9 63.5 1.0
CAO B:H4I601 4.9 65.4 1.0

Fluorine binding site 10 out of 10 in 7xqe

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Fluorine binding site 10 out of 10 in the Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Human Rorgamma (C455E) Lbd in Complex with Compound XY039 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:62.0
occ:1.00
 FAV B:H4I601 0.0 62.0 1.0
CAU B:H4I601 1.3 66.8 1.0
FAX B:H4I601 2.1 72.6 1.0
FAW B:H4I601 2.1 77.7 1.0
CAR B:H4I601 2.2 63.0 1.0
CAS B:H4I601 2.9 65.5 1.0
CD1 B:ILE400 3.2 50.7 1.0
CAQ B:H4I601 3.3 59.2 1.0
CD1 B:LEU362 3.5 53.0 1.0
CG1 B:ILE400 3.5 48.9 1.0
CG2 B:ILE400 3.9 46.4 1.0
CAT B:H4I601 4.2 66.2 1.0
O2 B:GOL602 4.3 75.4 1.0
CB B:ILE400 4.4 46.9 1.0
CAP B:H4I601 4.5 59.5 1.0
CE B:MET365 4.6 62.1 1.0
CG B:LEU362 4.7 52.1 1.0
CAH B:H4I601 4.8 63.9 1.0
CAO B:H4I601 4.9 65.4 1.0

Reference:

X.Wu, C.Li, Y.Zhang, Y.Xu. Crystal Structure of Human Rorgamma Lbd in Complex with Compound XY039 To Be Published.
Page generated: Fri Aug 2 15:29:56 2024

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