Structure of PDB 6mny Chain A Binding Site BS01

Receptor Information
>6mny Chain A (length=252) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNS
EAAEHIAQGLRLYRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDV
MD
Ligand information
Ligand IDJVP
InChIInChI=1S/C22H20F2N6O2/c23-14-5-8-18(17(24)10-14)32-16-6-3-13(4-7-16)20-19(22(27)31)21(26)30(28-20)15-2-1-9-29(11-15)12-25/h3-8,10,15H,1-2,9,11,26H2,(H2,27,31)/t15-/m1/s1
InChIKeySQFDBQCBXUWICP-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(n(n2)C3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F
ACDLabs 12.01c3cc(c1nn(c(c1C(=O)N)N)C2CCCN(C#N)C2)ccc3Oc4ccc(cc4F)F
OpenEye OEToolkits 2.0.6c1cc(ccc1c2c(c(n(n2)[C@@H]3CCCN(C3)C#N)N)C(=O)N)Oc4ccc(cc4F)F
CACTVS 3.385NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[CH]4CCCN(C4)C#N
CACTVS 3.385NC(=O)c1c(N)n(nc1c2ccc(Oc3ccc(F)cc3F)cc2)[C@@H]4CCCN(C4)C#N
FormulaC22 H20 F2 N6 O2
Name5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL4560385
DrugBank
ZINC
PDB chain6mny Chain A Residue 701 [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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PDB6mny Aminopyrazole Carboxamide Bruton's Tyrosine Kinase Inhibitors. Irreversible to Reversible Covalent Reactive Group Tuning.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L408 T410 V416 A428 K430 M449 I472 T474 M477 C481 L528 S538 D539 F540 L542
Binding residue
(residue number reindexed from 1)		L14 T16 V22 A34 K36 M55 I78 T80 M83 C87 L134 S144 D145 F146 L148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6mny, PDBe:6mny, PDBj:6mny
PDBsum6mny
PubMed30655951
UniProtP35991|BTK_MOUSE Tyrosine-protein kinase BTK (Gene Name=Btk)

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