Structure of PDB 7r61 Chain A Binding Site BS01

Receptor Information
>7r61 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGYGSWEIDPKDLTFLKELGTFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLDDEYTSSSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPT
FKILLSNILDVMDEES
Ligand information
Ligand ID2IJ
InChIInChI=1S/C24H24N4O3/c25-16-28-12-4-5-17(15-28)18-13-22(23(26)29)24(27-14-18)31-21-10-8-20(9-11-21)30-19-6-2-1-3-7-19/h1-3,6-11,13-14,16-17,25H,4-5,12,15H2,(H2,26,29)/b25-16-/t17-/m1/s1
InChIKeyCLMOAHOTUBCRAU-GGMUZDTOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2ccc(cc2)Oc3c(cc(cn3)C4CCCN(C4)C=N)C(=O)N
CACTVS 3.385NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[CH]4CCCN(C4)C=N
ACDLabs 12.01N=CN1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
OpenEye OEToolkits 2.0.7[H]/N=C\N1CCC[C@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
CACTVS 3.385NC(=O)c1cc(cnc1Oc2ccc(Oc3ccccc3)cc2)[C@@H]4CCCN(C4)C=N
FormulaC24 H24 N4 O3
Name5-{(3S)-1-[(Z)-iminomethyl]piperidin-3-yl}-2-(4-phenoxyphenoxy)pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7r61 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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PDB7r61 Discovery of Covalent Bruton's Tyrosine Kinase Inhibitors with Decreased CYP2C8 Inhibitory Activity.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		L408 V416 A428 K430 M449 I472 T474 M477 C481 L528 S538 D539 F540
Binding residue
(residue number reindexed from 1)		L19 V25 A37 K39 M58 I81 T83 M86 C90 L137 S147 D148 F149
Annotation score1
Enzymatic activity
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:7r61, PDBe:7r61, PDBj:7r61
PDBsum7r61
PubMed34582626
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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