Structure of PDB 7n4r Chain A Binding Site BS01

Receptor Information
>7n4r Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYVLDKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERF
TNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNI
LDVMDEE
Ligand information
Ligand ID0BG
InChIInChI=1S/C17H20N6O/c1-23(17-14-7-8-19-16(14)21-12-22-17)10-9-18-15(24)11-20-13-5-3-2-4-6-13/h2-8,12,20H,9-11H2,1H3,(H,18,24)(H,19,21,22)
InChIKeyIALQDQHYKWZILI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(CNc1ccccc1)NCCN(C)c1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7CN(CCNC(=O)CNc1ccccc1)c2c3cc[nH]c3ncn2
CACTVS 3.385CN(CCNC(=O)CNc1ccccc1)c2ncnc3[nH]ccc23
FormulaC17 H20 N6 O
NameN-{2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl}-N~2~-phenylglycinamide
ChEMBL
DrugBank
ZINC
PDB chain7n4r Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7n4r Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		L408 F413 V416 A428 K430 T474 Y476 M477 L528 D539
Binding residue
(residue number reindexed from 1)		L16 F21 V24 A36 K38 T82 Y84 M85 L136 D147
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7n4r, PDBe:7n4r, PDBj:7n4r
PDBsum7n4r
PubMed34314938
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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