5UBT: PI3K delta

Crystal structure of PI3K delta in complex with a 7-(3-(piperazin-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] triazin-4-amine deriviatine. Determined by X-ray diffraction at 2.83 Å resolution. Released 8 Feb 2017.

Method: X-ray diffraction
Resolution: 2.83 Å
Organism: Homo sapiens
Chains: 2
Atoms: 8,531
Mol. weight: 137.16 kDa
Ligands: 85S
Released: 8 Feb 2017

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

Secondary structure: helices and β-sheets

5UBT contains 54 α-helices and 49 β-strands across 2 chains. 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: 50 helices, 49 β-strands

Element	Residues	Length	Sheet
β-strand	19-25	7	1
β-strand	31-37	7	1
β-strand	41	1	2
α-helix	42-53	12
α-helix	59-61	3
α-helix	65-67	3
β-strand	68-73	6	1
β-strand	74	1	3
β-strand	79-82	4	1
β-strand	88	1	2
α-helix	89-92	4
β-strand	94	1	3
β-strand	98-103	6	1
α-helix	108-120	13
α-helix	126-130	5
α-helix	134-156	23
α-helix	159-166	8
β-strand	171	1	4
β-strand	189-192	4	5
β-strand	193	1	6
β-strand	196	1	7
β-strand	205-208	4	5
α-helix	213-225	13
β-strand	243	1	8
β-strand	246	1	9
β-strand	248	1	8
α-helix	256-258	3
β-strand	259	1	4
α-helix	260-268	9
β-strand	273	1	6
β-strand	274	1	8
β-strand	276	1	7
α-helix	279-286	8
β-strand	322-331	10	10
β-strand	340-349	10	11
β-strand	352-353	2	11
β-strand	358-359	2	11
β-strand	363-364	2	11
β-strand	370-380	11	10
α-helix	381-383	3
β-strand	389-397	9	11
β-strand	416-424	9	11
β-strand	426	1	12
β-strand	431	1	13
β-strand	432	1	12
α-helix	433	1
β-strand	435-440	6	10
α-helix	441	1
β-strand	442-443	2	11
α-helix	444	1
α-helix	461-462	2
β-strand	470-475	6	10
α-helix	476-477	2
β-strand	484	1	13
α-helix	485-487	3
α-helix	488-495	8
α-helix	506-514	9
α-helix	525-533	9
α-helix	535-541	7
α-helix	543-545	3
α-helix	546-552	7
α-helix	558-568	11
α-helix	571-575	5
α-helix	576-581	6
α-helix	590-600	11
α-helix	605-609	5
α-helix	612-618	7
α-helix	619-621	3
α-helix	628-637	10
α-helix	641-652	12
α-helix	661-673	13
α-helix	676-701	26
α-helix	708-719	12
α-helix	722-728	7
β-strand	731-732	2	14
β-strand	739	1	9
β-strand	740-741	2	14
β-strand	743-744	2	15
β-strand	750-751	2	16
β-strand	759-762	4	16
β-strand	763-764	2	15
β-strand	775-780	6	16
α-helix	785-803	19
β-strand	815-819	5	16
β-strand	822-826	5	16
β-strand	831-833	3	17
α-helix	834-837	4
α-helix	856-860	5
α-helix	865-867	3
α-helix	868-888	21
β-strand	899-902	4	17
β-strand	907-909	3	17
α-helix	928-932	5
α-helix	936-942	7
α-helix	950-969	20
α-helix	971-980	10
α-helix	981-984	4
α-helix	992-1001	10
α-helix	1008-1028	21

Chain B: 4 helices, 0 β-strands

Element	Residues	Length
α-helix	442-514	73
α-helix	518-564	47
α-helix	567-587	21
α-helix	591-598	8

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	A	protein	1013	Homo sapiens	O00329 (AlphaFold model)
Phosphatidylinositol 3-kinase regulatory subunit alpha	B	protein	168	Homo sapiens	P27986 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5UBT_1 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (chains A)
NQSVVVDFLLPTGVYLNFPVSRNANLSTIKQLLWHRAQYEPLFHMLSGPEAYVFTCINQT
AEQQELEDEQRRLCDVQPFLPVLRLVAREGDRVKKLINSQISLLIGKGLHEFDSLCDPEV
NDFRAKMCQFCEEAAARRQQLGWEAWLQYSFPLQLEPSAQTWGPGTLRLPNRALLVNVKF
EGSEESFTFQVSTKDVPLALMACALRKKATVFRQPLVEQPEDYTLQVNGRHEYLYGSYPL
CQFQYICSCLHSGLTPHLTMVHSSSILAMRDEQSNPAPQVQKPRAKPPPIPAKKPSSVSL
WSLEQPFRIELIQGSKVNADERMKLVVQAGLFHGNEMLCKTVSSSEVSVCSEPVWKQRLE
FDINICDLPRMARLCFALYAVIEKAKKARSTKKKSKKADCPIAWANLMLFDYKDQLKTGE
RCLYMWPSVPDEKGELLNPTGTVRSNPNTDSAAALLICLPEVAPHPVYYPALEKILELGR
HSECVHVTEEEQLQLREILERRGSGELYEHEKDLVWKLRHEVQEHFPEALARLLLVTKWN
KHEDVAQMLYLLCSWPELPVLSALELLDFSFPDCHVGSFAIKSLRKLTDDELFQYLLQLV
QVLKYESYLDCELTKFLLDRALANRKIGHFLFWHLRSEMHVPSVALRFGLILEAYCRGST
HHMKVLMKQGEALSKLKALNDFVKLSSQKTPKPQTKELMHLCMRQEAYLEALSHLQSPLD
PSTLLAEVCVEQCTFMDSKMKPLWIMYSNEEAGSGGSVGIIFKNGDDLRQDMLTLQMIQL
MDVLWKQEGLDLRMTPYGCLPTGDRTGLIEVVLRSDTIANIQLNKSNMAATAAFNKDALL
NWLKSKNPGEALDRAIEEFTLSCAGYCVATYVLGIGDRHSDNIMIRESGQLFHIDFGHFL
GNFKTKFGINRERVPFILTYDFVHVIQQGKTNNSEKFERFRGYCERAYTILRRHGLLFLH
LFALMRAAGLPELSCSKDIQYLKDSLALGKTEEEALKHFRVKFNEALRESWKT

Sequence of entity 2 (B), FASTA

>5UBT_2 Phosphatidylinositol 3-kinase regulatory subunit alpha (chains B)
QQDQVVKEDNIEAVGKKLHEYNTQFQEKSREYDRLYEDYTRTSQEIQMKRTAIEAFNETI
KIFEEQCQTQERYSKEYIEKFKREGNETEIQRIMHNYEKLKSRISEIVDSRRRLEEDLKK
QAAEYREIDKRMNSIKPDLIQLRKTRDQYLMWLTQKGVRQKKLNEWLG

Ligands and cofactors

ID	Name	Formula	Copies
85S	1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-…	C26 H30 N8 O2	1

Primary citation

Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors. Qin, L.Y., Ruan, Z., Cherney, R.J. et al. Bioorg Med Chem Lett (2017) 27:855-861. DOI 10.1016/j.bmcl.2017.01.016 · PubMed

Other PDB entries of the same protein (UniProt O00329 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6PYR 2.21 Å, Human PI3Kdelta in complex with Compound 2-10 ((3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrim…
8S3R 2.28 Å, Human PI3KDELTA in complex with pyridazinone inhibitor 7
7JIS 2.42 Å, Human PI3KDELTA in complex with compound 2F
8BCY 2.43 Å, Human PI3KDELTA in complex with compound 13
9L3R 2.5 Å, Human PI3KDELTA in complex with Zandelisib
6PYU 2.54 Å, Human PI3Kdelta in complex with Compound 4-2 ((3S)-1'-(cyclopropanecarbonyl)-5-(quinoxali…
6OCO 2.58 Å, Human PI3KDELTA in complex with compound 6
5DXU 2.64 Å, p110delta/p85alpha with GDC-0326
6G6W 2.72 Å, Human PI3KDELTA in complex with ligand LASW1976
9T07 2.75 Å, HUMAN PI3KDELTA IN COMPLEX WITH Roginolisib
6OCU 2.77 Å, Human PI3KDELTA in complex with compound 29
7LM2 2.79 Å, Human PI3KDELTA in complex with compound 3C

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