Structure of PDB 3pj3 Chain A Binding Site BS01

Receptor Information
>3pj3 Chain A (length=240) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMIDEFIEEAKVMM
NLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLE
MCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFPVRWSPPEVL
MYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRP
HLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
Ligand information
Ligand ID04L
InChIInChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
InChIKeyZNIFXENZPBLKBE-FYWRMAATSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(\C=C\c1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)C=Cc5ccccc5
CACTVS 3.370Cc1ccc(NC(=O)C=Cc2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
OpenEye OEToolkits 1.7.0Cc1ccc(cc1C(=O)Nc2cc3c([nH]c(n3)c4ccccc4)nc2)NC(=O)/C=C/c5ccccc5
CACTVS 3.370Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1C(=O)Nc3cnc4[nH]c(nc4c3)c5ccccc5
FormulaC29 H23 N5 O2
Name2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
ChEMBL
DrugBank
ZINCZINC000034964612
PDB chain3pj3 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pj3 Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A428 K430 E445 M449 T474 Y476 M477 G480 F517 L528 S538 D539
Binding residue
(residue number reindexed from 1)		A35 K37 E45 M49 T74 Y76 M77 G80 F117 L128 S138 D139
Annotation score1
Binding affinityMOAD: ic50=5.6uM
PDBbind-CN: -logKd/Ki=5.25,IC50=5.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D121 A123 R125 N126 D139 F140
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:3pj3, PDBe:3pj3, PDBj:3pj3
PDBsum3pj3
PubMed21280133
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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