6B8Y: TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN

TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine. Determined by X-ray diffraction at 1.65 Å resolution. Released 7 Feb 2018.

Method: X-ray diffraction
Resolution: 1.65 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,657
Mol. weight: 35.54 kDa
Ligands: D0A
Released: 7 Feb 2018

Explore 6B8Y in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6B8Y contains 18 α-helices and 18 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 18 helices, 18 β-strands

Element	Residues	Length	Sheet
α-helix	202-204	3
β-strand	205-213	9	1
β-strand	218-224	7	1
β-strand	227-235	9	1
α-helix	236-238	3
α-helix	239-249	11
β-strand	259	1	2
β-strand	262-269	8	1
β-strand	274-281	8	1
β-strand	287	1	2
α-helix	288-294	7
β-strand	297	1	3
α-helix	299-317	19
β-strand	320	1	4
β-strand	326	1	4
β-strand	328-330	3	5
α-helix	336-338	3
β-strand	339-341	3	2
β-strand	347-349	3	2
β-strand	356-359	4	5
β-strand	364-365	2	5
α-helix	369-370	2
α-helix	376-378	3
α-helix	381-384	4
α-helix	393-413	21
β-strand	415	1	3
β-strand	417	1	6
β-strand	420	1	6
α-helix	422-424	3
α-helix	438-442	5
α-helix	443-447	5
α-helix	456-460	5
α-helix	462-474	13
α-helix	479-481	3
α-helix	483-484	2
α-helix	485-499	15

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
TGF-beta receptor type-1	A	protein	307	Homo sapiens	P36897 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6B8Y_1 TGF-beta receptor type-1 (chains A)
GHMTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRH
ENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHL
HMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTK
RYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDP
SVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
QQEGIKM

Ligands and cofactors

ID	Name	Formula	Copies
D0A	N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]p…	C17 H10 F4 N6	1

Primary citation

Heterobicyclic inhibitors of transforming growth factor beta receptor I (TGF beta RI). Harikrishnan, L.S., Warrier, J., Tebben, A.J. et al. Bioorg Med Chem (2018) 26:1026-1034. DOI 10.1016/j.bmc.2018.01.014 · PubMed

Other PDB entries of the same protein (UniProt P36897 (AlphaFold model), which also has an AlphaFold model), best resolution first:

9J9D 1.34 Å, Crystal structure of ALK5 kinase domain in complex with inhibitor HM-279
8YHF 1.4 Å, The Crystal Structure of the Type I TGF beta receptor from Biortus.
5E8S 1.45 Å, Tgf-beta receptor type 1 kinase domain (WT)
5E8X 1.45 Å, Tgf-beta receptor type 1 kinase domain (T204D,I211V,Y249F,S280T,…
8YHL 1.47 Å, The Crystal Structure of Tgf-Beta Type I Receptor (Alk5) from Biortus
4X2F 1.49 Å, Selection of fragments for kinase inhibitor design: decoration is key
9SUV 1.5 Å, Structure of an inhibitor of Human TGF-beta Type I Receptor
4X2G 1.51 Å, Selection of fragments for kinase inhibitor design: decoration is key
5E8Z 1.51 Å, Tgf-beta receptor type 1 kinase domain (T204D) in complex with…
5QIK 1.58 Å, TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH…
5QU0 1.67 Å, Tgf-beta receptor type 1 kinase domain (T204D) in complex with…
4X0M 1.68 Å, Selection of fragments for kinase inhibitor design: decoration is key

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