Structure of PDB 6bln Chain A Binding Site BS01

Receptor Information
>6bln Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEN
Ligand information
Ligand IDDY4
InChIInChI=1S/C24H22F2N6O2S/c1-12-9-20(31-32(12)2)27-17-11-16(29-30-23(17)33)14-7-8-15(25)22(21(14)26)28-24(34)19-10-13-5-3-4-6-18(13)35-19/h7-11H,3-6H2,1-2H3,(H,28,34)(H,30,33)(H,27,29,31)
InChIKeyABEMEXKJBCGDPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(NC2=CC(=NNC2=O)c3ccc(F)c(NC(=O)c4sc5CCCCc5c4)c3F)cc1C
ACDLabs 12.01C=4C(c3c(c(NC(c2cc1c(CCCC1)s2)=O)c(F)cc3)F)=NNC(C=4Nc5nn(C)c(c5)C)=O
OpenEye OEToolkits 2.0.6Cc1cc(nn1C)NC2=CC(=NNC2=O)c3ccc(c(c3F)NC(=O)c4cc5c(s4)CCCC5)F
FormulaC24 H22 F2 N6 O2 S
NameN-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6bln Chain A Residue 704 [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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PDB6bln Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		L408 T410 G411 F413 V416 K430 Y476 M477 G480 N526 L528 D539 Y551
Binding residue
(residue number reindexed from 1)		L14 T16 G17 F19 V22 K36 Y82 M83 G86 N132 L134 D145 Y157
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.80,IC50=1.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D127 R131 N132 D145
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:6bln, PDBe:6bln, PDBj:6bln
PDBsum6bln
PubMed30756207
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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