Structure of PDB 7n4s Chain A Binding Site BS01

Receptor Information
>7n4s 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]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERF
TNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNI
LDVMDEE
Ligand information
Ligand ID0B0
InChIInChI=1S/C22H26N6O/c29-22-19(26-16-6-2-1-3-7-16)9-5-13-28(22)17-8-4-12-27(14-17)21-18-10-11-23-20(18)24-15-25-21/h1-3,6-7,10-11,15,17,19,26H,4-5,8-9,12-14H2,(H,23,24,25)/t17-,19-/m1/s1
InChIKeyBYRYLAFNCJLOIQ-IEBWSBKVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC2CCCN(C2=O)C3CCCN(C3)c4c5cc[nH]c5ncn4
OpenEye OEToolkits 2.0.7c1ccc(cc1)N[C@@H]2CCCN(C2=O)[C@@H]3CCCN(C3)c4c5cc[nH]c5ncn4
ACDLabs 12.01O=C1C(CCCN1C1CN(CCC1)c1ncnc2[NH]ccc21)Nc1ccccc1
CACTVS 3.385O=C1[CH](CCCN1[CH]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
CACTVS 3.385O=C1[C@@H](CCCN1[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34)Nc5ccccc5
FormulaC22 H26 N6 O
Name(3R,3'R)-3-anilino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)[1,3'-bipiperidin]-2-one
ChEMBL
DrugBank
ZINC
PDB chain7n4s 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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PDB7n4s 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.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L408 F413 V416 A428 K430 I432 Y476 M477 L528
Binding residue
(residue number reindexed from 1)		L15 F20 V23 A35 K37 I39 Y83 M84 L135
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
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Biological Process
External links
PDB RCSB:7n4s, PDBe:7n4s, PDBj:7n4s
PDBsum7n4s
PubMed34314938
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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