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Fluorine in PDB 8coj: Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228

Enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228

All present enzymatic activity of Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228:
4.6.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228, PDB code: 8coj was solved by C.Steegborn, M.Fushimi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.40 / 2.10
Space group P 63
Cell size a, b, c (Å), α, β, γ (°) 98.905, 98.905, 99.746, 90, 90, 120
R / Rfree (%) 20.1 / 22.5

Other elements in 8coj:

The structure of Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228 (pdb code 8coj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228, PDB code: 8coj:

Fluorine binding site 1 out of 1 in 8coj

Go back to Fluorine Binding Sites List in 8coj
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228


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 Soluble Adenylyl Cyclase Catalytic Domain in Complex with the Inhibitor Tdi-10228 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:59.0
occ:1.00
F18 A:VE1501 0.0 59.0 1.0
C13 A:VE1501 1.4 51.5 1.0
HG2 A:ARG176 2.4 93.6 1.0
C12 A:VE1501 2.5 47.5 1.0
C14 A:VE1501 2.5 46.2 1.0
HA A:ARG176 2.5 76.4 1.0
H121 A:VE1501 2.7 57.0 1.0
H141 A:VE1501 2.7 55.5 1.0
OE1 A:GLN179 2.9 71.7 1.0
CG A:ARG176 3.3 78.0 1.0
CA A:ARG176 3.4 63.6 1.0
CE1 A:PHE45 3.6 52.9 1.0
CD A:GLN179 3.7 72.8 1.0
CZ A:PHE45 3.7 53.8 1.0
CB A:ARG176 3.7 70.1 1.0
HE1 A:PHE45 3.8 63.5 1.0
HB3 A:GLN179 3.8 74.1 1.0
HB2 A:ARG176 3.8 84.1 1.0
C15 A:VE1501 3.9 43.0 1.0
C17 A:VE1501 3.9 42.1 1.0
HG3 A:ARG176 3.9 93.6 1.0
HZ A:PHE45 3.9 64.6 1.0
HD3 A:ARG176 4.0 105.2 1.0
CD1 A:PHE45 4.0 49.4 1.0
O A:ARG176 4.0 69.0 1.0
CE2 A:PHE45 4.1 52.1 1.0
HH21 A:ARG176 4.1 126.4 1.0
CD A:ARG176 4.2 87.6 1.0
C A:ARG176 4.2 63.8 1.0
HE22 A:GLN179 4.2 94.4 1.0
NE2 A:GLN179 4.3 78.6 1.0
HD1 A:PHE45 4.3 59.3 1.0
CG A:PHE45 4.4 44.9 1.0
N A:ARG176 4.4 57.9 1.0
C16 A:VE1501 4.4 41.1 1.0
CD2 A:PHE45 4.4 47.8 1.0
HB2 A:GLN179 4.5 74.1 1.0
CB A:GLN179 4.5 61.7 1.0
NH2 A:ARG176 4.5 105.3 1.0
CG A:GLN179 4.5 67.2 1.0
HE2 A:PHE45 4.6 62.6 1.0
NE A:ARG176 4.6 96.8 1.0
H151 A:VE1501 4.6 51.7 1.0
O A:VAL175 4.7 53.4 1.0
HG3 A:GLN179 4.7 80.7 1.0
HB3 A:ARG176 4.7 84.1 1.0
CZ A:ARG176 4.8 103.9 1.0
HG13 A:VAL175 4.8 47.6 1.0
H A:ARG176 4.8 69.5 1.0
CD2 A:PHE338 4.9 56.6 1.0
C A:VAL175 4.9 53.4 1.0
HH22 A:ARG176 4.9 126.4 1.0
HB3 A:PHE338 4.9 70.9 1.0
HD2 A:PHE338 5.0 67.9 1.0
CG A:PHE338 5.0 57.5 1.0
HE21 A:GLN179 5.0 94.4 1.0

Reference:

S.Sun, M.Fushimi, T.Rossetti, N.Kaur, J.Ferreira, M.Miller, J.Quast, J.Van Den Heuvel, C.Steegborn, L.R.Levin, J.Buck, R.W.Myers, S.Kargman, N.Liverton, P.T.Meinke, D.J.Huggins. Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led By Free Energy Perturbation. J.Chem.Inf.Model. 2023.
ISSN: ESSN 1549-960X
PubMed: 37060320
DOI: 10.1021/ACS.JCIM.2C01577
Page generated: Wed Jul 16 03:13:01 2025

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