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Fluorine in PDB 8scw: Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide

Enzymatic activity of Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide

All present enzymatic activity of Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide, PDB code: 8scw was solved by J.K.Muckelbauer, K.Ghosh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.68 / 2.76
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 135.286, 140.394, 85.915, 90, 126.6, 90
R / Rfree (%) 19.5 / 23.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide (pdb code 8scw). 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 IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide, PDB code: 8scw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8scw

Go back to Fluorine Binding Sites List in 8scw
Fluorine binding site 1 out of 4 in the Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide


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 IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:37.8
occ:1.00
 F A:ZVA502 0.0 37.8 1.0
C17 A:ZVA502 1.4 34.5 1.0
C16 A:ZVA502 2.4 30.5 1.0
C18 A:ZVA502 2.4 35.0 1.0
O1 A:ZVA502 2.8 35.8 1.0
N6 A:ZVA502 3.0 30.0 1.0
C19 A:ZVA502 3.0 28.3 1.0
O A:ZVA502 3.0 38.9 1.0
O A:HOH608 3.1 31.4 1.0
NH2 A:ARG273 3.1 32.0 1.0
N A:GLY268 3.2 36.1 1.0
CA A:GLY268 3.3 34.4 1.0
C15 A:ZVA502 3.3 33.1 1.0
C A:ASN267 3.5 41.1 1.0
C20 A:ZVA502 3.8 36.8 1.0
O A:ASN267 3.9 41.8 1.0
CZ A:ARG273 4.0 48.3 1.0
O A:PRO266 4.2 44.7 1.0
CA A:ASN267 4.2 37.6 1.0
NH1 A:ARG273 4.3 34.1 1.0
C14 A:ZVA502 4.6 29.5 1.0
C A:GLY268 4.6 36.5 1.0
C A:PRO266 4.7 44.0 1.0
O A:MET265 4.7 42.7 1.0
N A:ASN267 4.7 38.2 1.0
N A:SER269 5.0 33.4 1.0
NE A:ARG273 5.0 36.8 1.0

Fluorine binding site 2 out of 4 in 8scw

Go back to Fluorine Binding Sites List in 8scw
Fluorine binding site 2 out of 4 in the Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide


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 IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:41.2
occ:1.00
 F B:ZVA503 0.0 41.2 1.0
C17 B:ZVA503 1.4 37.1 1.0
C16 B:ZVA503 2.4 32.8 1.0
C18 B:ZVA503 2.4 32.1 1.0
C19 B:ZVA503 2.8 27.3 1.0
N6 B:ZVA503 2.8 33.8 1.0
O1 B:ZVA503 2.9 31.8 1.0
N B:GLY268 3.0 31.0 1.0
NH2 B:ARG273 3.1 32.4 1.0
CA B:GLY268 3.2 31.5 1.0
C15 B:ZVA503 3.3 36.2 1.0
O B:ZVA503 3.4 42.0 1.0
C B:ASN267 3.5 34.5 1.0
O B:HOH604 3.5 34.1 1.0
C20 B:ZVA503 3.8 31.8 1.0
O B:ASN267 3.9 33.9 1.0
CZ B:ARG273 4.1 43.4 1.0
O B:PRO266 4.1 38.3 1.0
CA B:ASN267 4.2 32.1 1.0
NH1 B:ARG273 4.4 27.6 1.0
C14 B:ZVA503 4.5 34.5 1.0
C B:GLY268 4.5 36.6 1.0
C B:PRO266 4.6 37.4 1.0
N B:ASN267 4.7 33.5 1.0
O B:MET265 4.7 40.3 1.0
N B:SER269 4.9 33.7 1.0

Fluorine binding site 3 out of 4 in 8scw

Go back to Fluorine Binding Sites List in 8scw
Fluorine binding site 3 out of 4 in the Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide


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 IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F504

b:42.6
occ:1.00
 F C:ZVA504 0.0 42.6 1.0
C17 C:ZVA504 1.4 43.1 1.0
C16 C:ZVA504 2.3 40.1 1.0
C18 C:ZVA504 2.4 46.3 1.0
O1 C:ZVA504 2.8 44.2 1.0
N6 C:ZVA504 2.9 36.7 1.0
C19 C:ZVA504 2.9 45.6 1.0
O C:ZVA504 3.0 40.7 1.0
C15 C:ZVA504 3.2 39.2 1.0
NH2 C:ARG273 3.2 34.5 1.0
N C:GLY268 3.2 37.7 1.0
CA C:GLY268 3.3 37.0 1.0
C C:ASN267 3.7 41.5 1.0
C20 C:ZVA504 3.8 42.6 1.0
O C:ASN267 4.1 40.8 1.0
CZ C:ARG273 4.1 52.3 1.0
O C:PRO266 4.3 44.5 1.0
CA C:ASN267 4.4 37.4 1.0
C14 C:ZVA504 4.4 40.5 1.0
NH1 C:ARG273 4.5 40.8 1.0
C C:GLY268 4.6 39.8 1.0
O C:MET265 4.8 43.8 1.0
C C:PRO266 4.8 44.3 1.0
N C:ASN267 4.9 38.4 1.0

Fluorine binding site 4 out of 4 in 8scw

Go back to Fluorine Binding Sites List in 8scw
Fluorine binding site 4 out of 4 in the Crystal Structure of IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide


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 IRAK4-Hsa Complexed with Bms-986147; 6-{5-Cyano- 1H-Pyrazolo[3,4-B]Pyridin-1-Yl}-N-[(2R)-2-Fluorroxy-3-Methylbutyl]-4- [(Propan-2-Yl)Amino]Pyridine-3-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:40.5
occ:1.00
 F D:ZVA503 0.0 40.5 1.0
C17 D:ZVA503 1.4 37.7 1.0
C18 D:ZVA503 2.4 30.7 1.0
C16 D:ZVA503 2.4 38.6 1.0
O1 D:ZVA503 2.7 28.2 1.0
C19 D:ZVA503 3.0 29.8 1.0
N6 D:ZVA503 3.0 37.5 1.0
NH2 D:ARG273 3.1 61.8 1.0
O D:ZVA503 3.1 38.6 1.0
C15 D:ZVA503 3.3 37.1 1.0
N D:GLY268 3.3 37.2 1.0
CA D:GLY268 3.4 35.4 1.0
C D:ASN267 3.7 43.6 1.0
C20 D:ZVA503 3.8 22.8 1.0
CZ D:ARG273 4.0 64.1 1.0
O D:ASN267 4.0 43.5 1.0
NH1 D:ARG273 4.3 45.0 1.0
O D:PRO266 4.3 49.6 1.0
CA D:ASN267 4.4 41.3 1.0
C14 D:ZVA503 4.5 34.5 1.0
C D:GLY268 4.7 39.2 1.0
C D:PRO266 4.9 48.2 1.0
N D:ASN267 4.9 41.7 1.0
NE D:ARG273 4.9 42.7 1.0
O D:MET265 5.0 48.8 1.0

Reference:

S.R.Kumar, S.Dudhgoankar, J.B.Santella, V.R.R.Paidi, S.Nair, R.Sistla, H.Wu, D.S.Gardner, S.Stachura, C.L.Cavallaro, G.D.Brown, W.J.Pitts, J.Kempson, A.J.Tebben, J.S.Tokarski, X.Zhu, J.A.Carman, K.Foster, J.Caceres Cortes, G.Everlof, M.A.Galella, A.Sarjeant, D.A.Holloway, L.Fan, X.Li, C.Chaudhry, G.Locke, A.Chimalakondra, T.T.Mariappan, S.Ruepp, P.A.Elzinga, A.Saxena, D.Xie, S.E.Kiefer, C.Yan, J.A.Newitt, K.Ghosh, R.K.Anumula, J.S.Sack, J.A.Tino, P.H.Carter, J.Hynes, J.V.Duncia. The Discovery of IRAK4 Inhibitor Clinical Candidates Bms-986126 and Bms-986147 For the Treatment of Autoimmune Diseases To Be Published.
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