5QIK: TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN

TGF-BETA RECEPTOR TYPE 1 KINASE DOMAIN (T204D) IN COMPLEX WITH N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridin-2-yl]pyridin-2-yl}acetamide. Determined by X-ray diffraction at 1.58 Å resolution. Released 31 Oct 2018.

Method: X-ray diffraction
Resolution: 1.58 Å
Organism: Homo sapiens
Chains: 1
Atoms: 2,722
Mol. weight: 35.72 kDa
Ligands: J2M
Released: 31 Oct 2018

Explore 5QIK in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5QIK contains 18 α-helices and 19 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, 19 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	329-330	2	5
α-helix	336-338	3
β-strand	339-341	3	2
β-strand	347-349	3	2
β-strand	356-357	2	5
β-strand	358-359	2	6
β-strand	364-365	2	6
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	7
β-strand	420	1	7
α-helix	422-424	3
α-helix	438-442	5
α-helix	443-447	5
α-helix	456-458	3
α-helix	462-474	13
α-helix	479-481	3
α-helix	483-484	2
α-helix	485-498	14

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

>5QIK_1 TGF-beta receptor type-1 (chains A)
GHMTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRH
ENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHL
HMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTK
RYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDP
SVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLS
QQEGIKM

Ligands and cofactors

ID	Name	Formula	Copies
J2M	N-{4-[3-(6-fluoropyridin-3-yl)-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridi…	C19 H16 F N5 O2	1

Water and common crystallization additives (GOL) are not listed.

Primary citation

Discovery of 4-Azaindole Inhibitors of TGF beta RI as Immuno-oncology Agents. Zhang, Y., Zhao, Y., Tebben, A.J. et al. ACS Med Chem Lett (2018) 9:1117-1122. DOI 10.1021/acsmedchemlett.8b00357 · 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…
6B8Y 1.65 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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