Structure of PDB 6l8l Chain B Binding Site BS01

Receptor Information
>6l8l Chain B (length=256) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQ
VMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQ
LVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLAFPIK
WTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVER
GYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQY
QPGENL
Ligand information
Ligand ID1E8
InChIInChI=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
InChIKeyXYFPWWZEPKGCCK-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5CCCN(C5)C(=O)C=C
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
ACDLabs 12.01n1c(c2c(nc1)n(nc2c3ccc(cc3)Oc4ccccc4)C5CCCN(C5)C(=O)\C=C)N
OpenEye OEToolkits 1.7.6C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N
CACTVS 3.385Nc1ncnc2n(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5CCCN(C5)C(=O)C=C
FormulaC25 H24 N6 O2
Name1-{(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
ChEMBLCHEMBL1873475
DrugBankDB09053
ZINCZINC000035328014
PDB chain6l8l Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6l8l Characterization of ibrutinib as a non-covalent inhibitor of SRC-family kinases.
Resolution2.888 Å
Binding residue
(original residue number in PDB)		V281 K295 V323 T338 G344 S345 D348 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		V19 K33 V61 T76 G82 S83 D86 L131 A141 D142 F143
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D386 R388 A390 N391 D404
Catalytic site (residue number reindexed from 1) D124 R126 A128 N129 D142
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6l8l, PDBe:6l8l, PDBj:6l8l
PDBsum6l8l
PubMed33359446
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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