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Receptor Information

>6l8l Chain A (length=258) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQE
AQVMKKLRHEKLVQLYAVVSEPIYIVTEYMSKGSLLDFLKGEMGKYLRLP
QLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARFP
IKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQV
ERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEP
QYQPGENL

Ligand ID

1E8

InChI

InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1

InChIKey

XYFPWWZEPKGCCK-GOSISDBHSA-N

SMILES

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 1.7.6	C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
ACDLabs 12.01	n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)\C=C)N
OpenEye OEToolkits 1.7.6	C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385	Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C

Formula

C25 H24 N6 O2

Name

1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one;
Imbruvica;
PCI-32765

PDB chain

6l8l Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6l8l Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases.
Resolution	2.888 Å
Binding residue (original residue number in PDB)	V281 K295 I336 T338 M341 G344 S345 D348 L393 A403 D404 F405
Binding residue (residue number reindexed from 1)	V21 K35 I75 T77 M80 G83 S84 D87 L132 A142 D143 F144
Annotation score	1

Catalytic site (original residue number in PDB)	D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1)	D125 R127 A129 N130 D143
Enzyme Commision number	2.7.10.2: non-specific protein-tyrosine kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004713	protein tyrosine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:6l8l, PDBe:6l8l, PDBj:6l8l
PDBsum	6l8l
PubMed	33359446
UniProt	P00523\|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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Structure of PDB 6l8l Chain A Binding Site BS01