Fluorine in PDB 7vbt: Crystal Structure of RIOK2 in Complex with CQ211

Enzymatic activity of Crystal Structure of RIOK2 in Complex with CQ211

All present enzymatic activity of Crystal Structure of RIOK2 in Complex with CQ211:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of RIOK2 in Complex with CQ211, PDB code: 7vbt was solved by C.Zhu, Z.M.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.80 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 70.517, 93.605, 110.965, 90, 90, 90
R / Rfree (%) 22.1 / 25.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of RIOK2 in Complex with CQ211 (pdb code 7vbt). 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 RIOK2 in Complex with CQ211, PDB code: 7vbt:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7vbt

Go back to Fluorine Binding Sites List in 7vbt
Fluorine binding site 1 out of 6 in the Crystal Structure of RIOK2 in Complex with CQ211


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 RIOK2 in Complex with CQ211 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:78.4
occ:1.00
 FBB A:5ZH401 0.0 78.4 1.0
CAZ A:5ZH401 1.3 83.3 1.0
FBC A:5ZH401 2.1 79.2 1.0
FBA A:5ZH401 2.2 91.1 1.0
CAR A:5ZH401 2.3 80.4 1.0
CAS A:5ZH401 2.6 76.6 1.0
CD1 A:ILE111 3.5 67.9 1.0
CAQ A:5ZH401 3.6 71.5 1.0
CAN A:5ZH401 4.1 71.1 1.0
NAT A:5ZH401 4.1 67.5 1.0
CG1 A:ILE111 4.4 66.7 1.0
CB A:MET101 4.6 67.5 1.0
SD A:MET101 4.6 69.7 1.0
CG2 A:VAL4 4.7 119.8 1.0
CAP A:5ZH401 4.7 75.7 1.0
CAY A:5ZH401 4.8 58.6 1.0
CAO A:5ZH401 4.9 74.4 1.0
NAK A:5ZH401 5.0 81.0 1.0

Fluorine binding site 2 out of 6 in 7vbt

Go back to Fluorine Binding Sites List in 7vbt
Fluorine binding site 2 out of 6 in the Crystal Structure of RIOK2 in Complex with CQ211


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 RIOK2 in Complex with CQ211 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:79.2
occ:1.00
 FBC A:5ZH401 0.0 79.2 1.0
CAZ A:5ZH401 1.3 83.3 1.0
FBB A:5ZH401 2.1 78.4 1.0
FBA A:5ZH401 2.2 91.1 1.0
CAR A:5ZH401 2.3 80.4 1.0
NAT A:5ZH401 2.5 67.5 1.0
CAQ A:5ZH401 2.7 71.5 1.0
CD1 A:ILE111 3.0 67.9 1.0
CAY A:5ZH401 3.3 58.6 1.0
CAU A:5ZH401 3.3 70.6 1.0
CAS A:5ZH401 3.5 76.6 1.0
CAX A:5ZH401 3.6 61.3 1.0
CAV A:5ZH401 3.7 77.6 1.0
CAP A:5ZH401 4.1 75.7 1.0
NAW A:5ZH401 4.2 70.8 1.0
CG1 A:ILE111 4.3 66.7 1.0
CAN A:5ZH401 4.6 71.1 1.0
SD A:MET101 4.8 69.7 1.0
CG2 A:VAL4 4.8 119.8 1.0
CAO A:5ZH401 4.9 74.4 1.0

Fluorine binding site 3 out of 6 in 7vbt

Go back to Fluorine Binding Sites List in 7vbt
Fluorine binding site 3 out of 6 in the Crystal Structure of RIOK2 in Complex with CQ211


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 RIOK2 in Complex with CQ211 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:91.1
occ:1.00
 FBA A:5ZH401 0.0 91.1 1.0
CAZ A:5ZH401 1.4 83.3 1.0
FBB A:5ZH401 2.2 78.4 1.0
FBC A:5ZH401 2.2 79.2 1.0
CAR A:5ZH401 2.3 80.4 1.0
CAS A:5ZH401 3.2 76.6 1.0
CAQ A:5ZH401 3.2 71.5 1.0
NAT A:5ZH401 3.4 67.5 1.0
CAY A:5ZH401 3.4 58.6 1.0
CAX A:5ZH401 4.0 61.3 1.0
OH A:TYR194 4.3 76.1 1.0
CAP A:5ZH401 4.4 75.7 1.0
CAN A:5ZH401 4.4 71.1 1.0
CAU A:5ZH401 4.7 70.6 1.0
CG2 A:VAL4 4.8 119.8 1.0
CD1 A:ILE111 4.9 67.9 1.0
CAO A:5ZH401 4.9 74.4 1.0

Fluorine binding site 4 out of 6 in 7vbt

Go back to Fluorine Binding Sites List in 7vbt
Fluorine binding site 4 out of 6 in the Crystal Structure of RIOK2 in Complex with CQ211


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 RIOK2 in Complex with CQ211 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:89.3
occ:1.00
 FBB B:5ZH401 0.0 89.3 1.0
CAZ B:5ZH401 1.3 77.1 1.0
FBC B:5ZH401 2.1 63.3 1.0
FBA B:5ZH401 2.2 87.3 1.0
CAR B:5ZH401 2.3 65.1 1.0
CAS B:5ZH401 2.7 62.9 1.0
CAQ B:5ZH401 3.7 60.6 1.0
CAN B:5ZH401 4.1 63.8 1.0
NAT B:5ZH401 4.3 72.8 1.0
CB B:MET101 4.5 66.3 1.0
CD1 B:ILE111 4.7 72.6 1.0
CAP B:5ZH401 4.8 49.0 1.0
SD B:MET101 4.8 71.1 1.0
CAY B:5ZH401 4.9 77.7 1.0
CAO B:5ZH401 5.0 54.2 1.0
NAK B:5ZH401 5.0 78.3 1.0

Fluorine binding site 5 out of 6 in 7vbt

Go back to Fluorine Binding Sites List in 7vbt
Fluorine binding site 5 out of 6 in the Crystal Structure of RIOK2 in Complex with CQ211


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 RIOK2 in Complex with CQ211 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:63.3
occ:1.00
 FBC B:5ZH401 0.0 63.3 1.0
CAZ B:5ZH401 1.3 77.1 1.0
FBB B:5ZH401 2.1 89.3 1.0
FBA B:5ZH401 2.2 87.3 1.0
CAR B:5ZH401 2.3 65.1 1.0
NAT B:5ZH401 2.9 72.8 1.0
CAQ B:5ZH401 3.0 60.6 1.0
CD1 B:ILE111 3.0 72.6 1.0
CAS B:5ZH401 3.4 62.9 1.0
CAU B:5ZH401 3.6 69.7 1.0
CAY B:5ZH401 3.9 77.7 1.0
SD B:MET101 4.0 71.1 1.0
CG1 B:ILE111 4.1 68.5 1.0
CAV B:5ZH401 4.1 61.3 1.0
CAP B:5ZH401 4.2 49.0 1.0
CAX B:5ZH401 4.3 78.3 1.0
CAN B:5ZH401 4.6 63.8 1.0
NAW B:5ZH401 4.9 76.5 1.0
CAO B:5ZH401 4.9 54.2 1.0
CB B:MET101 5.0 66.3 1.0

Fluorine binding site 6 out of 6 in 7vbt

Go back to Fluorine Binding Sites List in 7vbt
Fluorine binding site 6 out of 6 in the Crystal Structure of RIOK2 in Complex with CQ211


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 RIOK2 in Complex with CQ211 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:87.3
occ:1.00
 FBA B:5ZH401 0.0 87.3 1.0
CAZ B:5ZH401 1.4 77.1 1.0
FBC B:5ZH401 2.2 63.3 1.0
FBB B:5ZH401 2.2 89.3 1.0
CAR B:5ZH401 2.4 65.1 1.0
NAT B:5ZH401 3.0 72.8 1.0
CAQ B:5ZH401 3.0 60.6 1.0
CAY B:5ZH401 3.1 77.7 1.0
CAS B:5ZH401 3.4 62.9 1.0
CAX B:5ZH401 3.7 78.3 1.0
CAU B:5ZH401 4.2 69.7 1.0
CAP B:5ZH401 4.3 49.0 1.0
OH B:TYR194 4.3 67.8 1.0
CAN B:5ZH401 4.6 63.8 1.0
CAV B:5ZH401 4.7 61.3 1.0
NAW B:5ZH401 4.8 76.5 1.0
CAO B:5ZH401 5.0 54.2 1.0

Reference:

Y.Ouyang, H.Si, C.Zhu, L.Zhong, H.Ma, Z.Li, H.Xiong, T.Liu, Z.Liu, Z.Zhang, Z.M.Zhang, Q.Cai. Discovery of 8-(6-Methoxypyridin-3-Yl)-1-(4-(Piperazin-1-Yl) -3-(Trifluoromethyl)Phenyl)-1,5-Dihydro- 4H -[1,2,3]Triazolo[4,5- C ]Quinolin-4-One (CQ211) As A Highly Potent and Selective RIOK2 Inhibitor. J.Med.Chem. V. 65 7833 2022.
ISSN: ISSN 0022-2623
PubMed: 35584513
DOI: 10.1021/ACS.JMEDCHEM.2C00271
Page generated: Fri Aug 2 14:25:08 2024

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