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Fluorine in PDB 6vql: Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor

Enzymatic activity of Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor

All present enzymatic activity of Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor, PDB code: 6vql was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.00 / 2.07
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 135.352, 140.827, 86.068, 90.00, 126.20, 90.00
R / Rfree (%) 24.2 / 27.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor (pdb code 6vql). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor, PDB code: 6vql:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6vql

Go back to Fluorine Binding Sites List in 6vql
Fluorine binding site 1 out of 4 in the Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor


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 Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:29.3
occ:1.00
 F5 A:R7S501 0.0 29.3 1.0
C6 A:R7S501 1.4 28.5 1.0
C7 A:R7S501 2.4 27.9 1.0
C4 A:R7S501 2.4 28.3 1.0
N8 A:R7S501 2.8 27.1 1.0
C3 A:R7S501 2.8 28.0 1.0
O9 A:R7S501 2.9 27.9 1.0
C1 A:R7S501 3.0 28.2 1.0
N A:GLY268 3.1 19.2 1.0
C10 A:R7S501 3.1 26.7 1.0
O A:HOH605 3.2 25.0 1.0
CA A:GLY268 3.2 18.1 1.0
NH2 A:ARG273 3.2 11.6 1.0
C A:ASN267 3.5 20.1 1.0
O A:HOH608 3.5 22.1 1.0
O2 A:R7S501 3.6 28.4 1.0
O A:ASN267 3.9 20.9 1.0
CZ A:ARG273 4.1 11.9 1.0
CA A:ASN267 4.1 19.0 1.0
O A:PRO266 4.1 20.0 1.0
C30 A:R7S501 4.4 25.4 1.0
NH1 A:ARG273 4.4 8.8 1.0
C A:GLY268 4.5 16.8 1.0
C A:PRO266 4.6 20.4 1.0
O A:MET265 4.6 23.6 1.0
N A:ASN267 4.6 19.6 1.0
N A:SER269 4.9 16.4 1.0
N14 A:R7S501 5.0 24.5 1.0

Fluorine binding site 2 out of 4 in 6vql

Go back to Fluorine Binding Sites List in 6vql
Fluorine binding site 2 out of 4 in the Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor


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 Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F501

b:23.7
occ:1.00
 F5 B:R7S501 0.0 23.7 1.0
C6 B:R7S501 1.4 22.9 1.0
C7 B:R7S501 2.4 22.8 1.0
C4 B:R7S501 2.4 22.3 1.0
N8 B:R7S501 2.8 22.2 1.0
C3 B:R7S501 2.9 21.9 1.0
C1 B:R7S501 3.0 22.6 1.0
O9 B:R7S501 3.1 22.7 1.0
N B:GLY268 3.1 15.4 1.0
CA B:GLY268 3.1 14.3 1.0
NH2 B:ARG273 3.2 8.3 1.0
C10 B:R7S501 3.2 22.3 1.0
O B:HOH609 3.3 13.9 1.0
C B:ASN267 3.5 16.9 1.0
O2 B:R7S501 3.6 22.0 1.0
O B:ASN267 3.9 17.5 1.0
CZ B:ARG273 4.1 8.2 1.0
O B:PRO266 4.2 20.7 1.0
CA B:ASN267 4.2 17.2 1.0
NH1 B:ARG273 4.4 3.0 1.0
C30 B:R7S501 4.4 22.3 1.0
C B:GLY268 4.5 13.4 1.0
O B:MET265 4.6 20.8 1.0
C B:PRO266 4.6 19.9 1.0
N B:ASN267 4.7 17.8 1.0
N B:SER269 4.8 13.2 1.0
N14 B:R7S501 4.9 19.9 1.0

Fluorine binding site 3 out of 4 in 6vql

Go back to Fluorine Binding Sites List in 6vql
Fluorine binding site 3 out of 4 in the Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor


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 Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F501

b:27.9
occ:1.00
 F5 C:R7S501 0.0 27.9 1.0
C6 C:R7S501 1.4 27.9 1.0
C7 C:R7S501 2.4 27.4 1.0
C4 C:R7S501 2.4 28.1 1.0
C3 C:R7S501 2.9 28.0 1.0
O C:HOH603 2.9 18.6 1.0
N8 C:R7S501 2.9 26.9 1.0
C1 C:R7S501 3.0 28.0 1.0
O9 C:R7S501 3.1 26.0 1.0
NH2 C:ARG273 3.3 23.3 1.0
C10 C:R7S501 3.3 26.3 1.0
CA C:GLY268 3.7 22.8 1.0
O2 C:R7S501 3.7 27.8 1.0
N C:GLY268 3.8 23.4 1.0
CZ C:ARG273 4.1 22.0 1.0
C C:ASN267 4.2 24.6 1.0
NH1 C:ARG273 4.2 18.7 1.0
O C:ASN267 4.5 25.4 1.0
C30 C:R7S501 4.7 26.0 1.0
O C:PRO266 4.7 25.9 1.0
CD1 C:ILE185 4.9 57.0 1.0
CA C:ASN267 4.9 24.4 1.0
C C:GLY268 4.9 21.7 1.0

Fluorine binding site 4 out of 4 in 6vql

Go back to Fluorine Binding Sites List in 6vql
Fluorine binding site 4 out of 4 in the Crystal Structure of Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor


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 Interleukin-1 Receptor-Associated Kinase 4 (IRAK4-Wt) Complex with A Nicotinamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F501

b:27.4
occ:1.00
 F5 D:R7S501 0.0 27.4 1.0
C6 D:R7S501 1.4 26.5 1.0
C7 D:R7S501 2.4 26.8 1.0
C4 D:R7S501 2.4 25.2 1.0
C3 D:R7S501 2.8 24.7 1.0
N8 D:R7S501 2.8 27.1 1.0
O D:HOH610 2.9 12.9 1.0
NH2 D:ARG273 3.0 15.8 1.0
C1 D:R7S501 3.1 24.7 1.0
N D:GLY268 3.1 17.1 1.0
O9 D:R7S501 3.2 26.3 1.0
C10 D:R7S501 3.3 26.7 1.0
CA D:GLY268 3.3 16.8 1.0
C D:ASN267 3.5 17.9 1.0
O2 D:R7S501 3.6 25.2 1.0
O D:HOH602 3.7 17.3 1.0
O D:ASN267 3.8 18.0 1.0
CZ D:ARG273 3.9 14.9 1.0
O D:PRO266 4.1 19.1 1.0
CA D:ASN267 4.1 18.4 1.0
NH1 D:ARG273 4.3 9.9 1.0
C30 D:R7S501 4.5 27.2 1.0
C D:GLY268 4.6 15.5 1.0
C D:PRO266 4.6 19.1 1.0
N D:ASN267 4.6 18.2 1.0
O D:MET265 4.8 23.1 1.0
NE D:ARG273 4.9 16.6 1.0
N D:SER269 5.0 16.0 1.0

Reference:

S.K.Nair, S.R.Kumar, V.R.R.Paidi, R.Sistla, D.Kantheti, S.R.Polimera, S.Thangavel, A.J.Mukherjee, M.Das, R.S.Rajeev, W.J.Pitts, N.Murugesan, S.Dudhgoankar, J.Nagar, S.Subramani, D.Mazumder, J.A.Carman, D.A.Holloway, X.Li, M.Fereshteh, S.Ruepp, K.Palanisamy, T.Mariappan, S.Maddi, A.Saxena, P.A.Elzinga, A.Chimalakonda, Q.Ruan, J.S.Sack, C.Yan, S.E.Kiefer, D.Xie, J.A.Newitt, S.P.Saravanakumar, R.Rampulla, J.C.Barrish, P.H.Carter, J.Hynes Jr.. Optimization of Nicotinamides As Potent and Selective IRAK4 Inhibitors: Demonstration of Efficacy in A Murine Model of Psoriasis Acs Med.Chem.Lett. 2020.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.0C00082
Page generated: Fri Aug 2 03:12:32 2024

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