Fluorine in PDB 8gtm: Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel

Enzymatic activity of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel

All present enzymatic activity of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel:
3.2.1.17;

Protein crystallography data

The structure of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel, PDB code: 8gtm was solved by H.S.Cho, H.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 56.64 / 2.60
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 95.66, 70.65, 86.75, 90, 97.82, 90
R / Rfree (%) 21.9 / 26

Other elements in 8gtm:

The structure of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel also contains other interesting chemical elements:

Bromine (Br) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel (pdb code 8gtm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel, PDB code: 8gtm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8gtm

Go back to Fluorine Binding Sites List in 8gtm
Fluorine binding site 1 out of 6 in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:66.3
occ:1.00
 F30 A:0VI401 0.0 66.3 1.0
C26 A:0VI401 1.4 64.7 1.0
F31 A:0VI401 2.2 62.5 1.0
F32 A:0VI401 2.2 61.1 1.0
C25 A:0VI401 2.4 64.1 1.0
H42 A:0VI401 2.8 63.3 1.0
H52 A:0VI401 2.8 77.2 1.0
H41 A:0VI401 2.8 63.3 1.0
C24 A:0VI401 2.9 52.5 1.0
H51 A:0VI401 3.2 77.2 1.0
CD1 A:LEU320 3.4 55.0 1.0
CZ A:PHE284 3.8 47.3 1.0
CG A:LEU320 3.8 64.9 1.0
CE2 A:PHE284 4.0 46.5 1.0
CD1 A:LEU280 4.2 53.5 1.0
C23 A:0VI401 4.4 56.3 1.0
CD2 A:LEU280 4.5 48.4 1.0
CD2 A:LEU320 4.6 61.4 1.0
O A:LEU320 4.7 71.5 1.0
H31 A:0VI401 4.8 67.8 1.0
H73 A:0VI401 4.8 63.1 1.0
H32 A:0VI401 4.8 67.8 1.0
CG A:LEU280 4.9 54.9 1.0
CE1 A:PHE284 5.0 55.3 1.0

Fluorine binding site 2 out of 6 in 8gtm

Go back to Fluorine Binding Sites List in 8gtm
Fluorine binding site 2 out of 6 in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:62.5
occ:1.00
 F31 A:0VI401 0.0 62.5 1.0
C26 A:0VI401 1.4 64.7 1.0
F30 A:0VI401 2.2 66.3 1.0
F32 A:0VI401 2.2 61.1 1.0
C25 A:0VI401 2.4 64.1 1.0
H51 A:0VI401 2.4 77.2 1.0
H41 A:0VI401 2.8 63.3 1.0
C24 A:0VI401 3.1 52.5 1.0
H52 A:0VI401 3.1 77.2 1.0
H42 A:0VI401 3.7 63.3 1.0
CD2 A:LEU280 3.7 48.4 1.0
H31 A:0VI401 4.3 67.8 1.0
C23 A:0VI401 4.4 56.3 1.0
CD1 A:LEU280 4.7 53.5 1.0
CA A:GLY324 4.7 76.5 1.0
CG A:LEU280 4.8 54.9 1.0
N21 A:0VI401 5.0 55.4 1.0

Fluorine binding site 3 out of 6 in 8gtm

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Fluorine binding site 3 out of 6 in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:61.1
occ:1.00
 F32 A:0VI401 0.0 61.1 1.0
C26 A:0VI401 1.4 64.7 1.0
F30 A:0VI401 2.2 66.3 1.0
F31 A:0VI401 2.2 62.5 1.0
C25 A:0VI401 2.4 64.1 1.0
H52 A:0VI401 2.4 77.2 1.0
H51 A:0VI401 2.7 77.2 1.0
CA A:GLY324 3.3 76.5 1.0
C24 A:0VI401 3.7 52.5 1.0
O A:LEU320 3.8 71.5 1.0
H42 A:0VI401 3.9 63.3 1.0
H41 A:0VI401 3.9 63.3 1.0
N A:GLY324 4.1 71.6 1.0
C A:GLY324 4.4 75.0 1.0
O A:GLY324 4.6 81.0 1.0
CG A:LEU320 4.8 64.9 1.0
CD1 A:LEU320 4.8 55.0 1.0
C A:LEU320 4.8 70.7 1.0
H31 A:0VI401 5.0 67.8 1.0
C A:LEU323 5.0 74.0 1.0
C23 A:0VI401 5.0 56.3 1.0

Fluorine binding site 4 out of 6 in 8gtm

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Fluorine binding site 4 out of 6 in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:62.1
occ:1.00
 F33 A:0VI401 0.0 62.1 1.0
C29 A:0VI401 1.3 53.7 1.0
F34 A:0VI401 2.2 56.3 1.0
F35 A:0VI401 2.3 53.5 1.0
C28 A:0VI401 2.3 55.7 1.0
H82 A:0VI401 2.5 67.2 1.0
H81 A:0VI401 2.6 67.2 1.0
CZ A:PHE162 2.9 45.8 1.0
CE2 A:PHE162 3.7 45.4 1.0
C27 A:0VI401 3.7 53.3 1.0
CB A:ASN202 3.7 44.4 1.0
CE1 A:PHE162 3.8 41.4 1.0
O A:ASN202 3.8 47.2 1.0
CG A:MET206 3.8 52.1 1.0
H75 A:0VI401 3.9 64.3 1.0
H74 A:0VI401 3.9 64.3 1.0
CE A:MET206 4.1 58.0 1.0
C A:ASN202 4.1 45.7 1.0
CA A:ASN202 4.4 45.2 1.0
ND2 A:ASN202 4.5 46.8 1.0
SD A:MET206 4.5 63.3 1.0
CG A:ASN202 4.6 45.2 1.0
N A:PHE203 4.7 43.8 1.0
H22 A:0VI401 4.8 73.0 1.0
C22 A:0VI401 4.8 60.6 1.0
OE1 A:GLN355 4.9 58.8 1.0
CD2 A:PHE162 4.9 45.3 1.0
CB A:MET206 5.0 47.5 1.0

Fluorine binding site 5 out of 6 in 8gtm

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Fluorine binding site 5 out of 6 in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:56.3
occ:1.00
 F34 A:0VI401 0.0 56.3 1.0
C29 A:0VI401 1.3 53.7 1.0
F33 A:0VI401 2.2 62.1 1.0
F35 A:0VI401 2.2 53.5 1.0
C28 A:0VI401 2.3 55.7 1.0
H81 A:0VI401 2.5 67.2 1.0
H74 A:0VI401 2.7 64.3 1.0
C27 A:0VI401 2.9 53.3 1.0
H82 A:0VI401 3.1 67.2 1.0
H75 A:0VI401 3.3 64.3 1.0
OH A:TYR327 3.6 60.3 1.0
CB A:ASN202 3.8 44.4 1.0
CE1 A:PHE203 3.8 52.8 1.0
NH1 A:ARG165 3.9 51.6 1.0
CD1 A:PHE203 4.0 49.1 1.0
OE1 A:GLN355 4.1 58.8 1.0
C22 A:0VI401 4.3 60.6 1.0
H22 A:0VI401 4.3 73.0 1.0
CD2 A:HIS199 4.4 51.5 1.0
ND2 A:ASN202 4.4 46.8 1.0
NE2 A:HIS199 4.4 52.9 1.0
CZ A:PHE162 4.5 45.8 1.0
CZ A:PHE203 4.6 53.6 1.0
C A:ASN202 4.7 45.7 1.0
CG A:ASN202 4.7 45.2 1.0
CZ A:TYR327 4.7 54.9 1.0
N A:PHE203 4.8 43.8 1.0
H21 A:0VI401 4.8 73.0 1.0
CE2 A:PHE162 4.8 45.4 1.0
CG A:PHE203 4.9 46.6 1.0
CA A:ASN202 4.9 45.2 1.0
O A:ASN202 4.9 47.2 1.0
O A:HIS199 4.9 39.2 1.0

Fluorine binding site 6 out of 6 in 8gtm

Go back to Fluorine Binding Sites List in 8gtm
Fluorine binding site 6 out of 6 in the Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Corticotropin-Releasing Hormone Receptor 1(CRF1R) Bound with Bmk-C203 By Xfel within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:53.5
occ:1.00
 F35 A:0VI401 0.0 53.5 1.0
C29 A:0VI401 1.4 53.7 1.0
F34 A:0VI401 2.2 56.3 1.0
F33 A:0VI401 2.3 62.1 1.0
C28 A:0VI401 2.3 55.7 1.0
H75 A:0VI401 2.4 64.3 1.0
H82 A:0VI401 2.6 67.2 1.0
C27 A:0VI401 2.7 53.3 1.0
H74 A:0VI401 2.9 64.3 1.0
H81 A:0VI401 3.2 67.2 1.0
OE1 A:GLN355 3.3 58.8 1.0
CD A:GLN355 3.8 58.1 1.0
C22 A:0VI401 4.1 60.6 1.0
OH A:TYR327 4.1 60.3 1.0
CD1 A:LEU323 4.1 57.0 1.0
CZ A:PHE162 4.3 45.8 1.0
NE2 A:GLN355 4.3 64.5 1.0
H31 A:0VI401 4.4 67.8 1.0
CE2 A:PHE162 4.5 45.4 1.0
H32 A:0VI401 4.5 67.8 1.0
CG A:GLN355 4.5 55.3 1.0
CE A:MET206 4.5 58.0 1.0
H22 A:0VI401 4.5 73.0 1.0
N21 A:0VI401 4.6 55.4 1.0
CE2 A:TYR327 4.6 57.3 1.0
C23 A:0VI401 4.7 56.3 1.0
H21 A:0VI401 4.7 73.0 1.0
CD2 A:LEU323 4.8 65.1 1.0
CZ A:TYR327 4.8 54.9 1.0
NH1 A:ARG165 4.9 51.6 1.0
CG A:LEU323 4.9 62.6 1.0

Reference:

H.Kim, T.Lim, G.E.Ha, J.Y.Lee, J.W.Kim, N.Chang, S.H.Kim, K.H.Kim, J.Lee, Y.Cho, B.W.Kim, A.Abrahamsson, S.H.Kim, H.J.Kim, S.Park, S.J.Lee, J.Park, E.Cheong, B.M.Kim, H.S.Cho. Structure-Based Drug Discovery of A Corticotropin-Releasing Hormone Receptor 1 Antagonist Using An X-Ray Free-Electron Laser Exp.Mol.Med. 2023.
ISSN: ISSN 1226-3613
DOI: 10.1038/S12276-023-01082-1
Page generated: Fri Aug 2 19:56:09 2024

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