Atomistry » Fluorine » PDB 6vix-6w0z » 6vql
Atomistry »
  Fluorine »
    PDB 6vix-6w0z »
      6vql »

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

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy