Structure of PDB 5kup Chain A Binding Site BS01

Receptor Information
>5kup Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPT
FKILLSNILDVMDEN
Ligand information
Ligand ID6XL
InChIInChI=1S/C28H26FN7O3/c1-28(2,3)18-9-16-12-33-36(27(39)24(16)21(29)11-18)25-20(14-37)19(5-8-31-25)17-10-22(26(38)35(4)13-17)34-23-6-7-30-15-32-23/h5-13,15,37H,14H2,1-4H3,(H,30,32,34)
InChIKeyQTEIEFCDHKXATA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(C=C(Nc2ccncn2)C1=O)c3ccnc(N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)c3CO
OpenEye OEToolkits 2.0.5CC(C)(C)c1cc2c(c(c1)F)C(=O)N(N=C2)c3c(c(ccn3)C4=CN(C(=O)C(=C4)Nc5ccncn5)C)CO
FormulaC28 H26 F N7 O3
Name6-~{tert}-butyl-8-fluoranyl-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxidanylidene-5-(pyrimidin-4-ylamino)pyridin-3-yl]pyridin-2-yl]phthalazin-1-one
ChEMBLCHEMBL5195945
DrugBank
ZINCZINC000219947348
PDB chain5kup Chain A Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5kup Battling Btk Mutants With Noncovalent Inhibitors That Overcome Cys481 and Thr474 Mutations.
Resolution1.389 Å
Binding residue
(original residue number in PDB)		L408 G411 F413 V416 K430 M477 A478 G480 L528 D539 L542 S543 Y551
Binding residue
(residue number reindexed from 1)		L15 G18 F20 V23 K37 M84 A85 G87 L135 D146 L149 S150 Y158
Annotation score1
Binding affinityMOAD: ic50=7.2nM
PDBbind-CN: -logKd/Ki=8.14,IC50=7.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 F166
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kup, PDBe:5kup, PDBj:5kup
PDBsum5kup
PubMed27571029
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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