Structure of PDB 3gen Chain A Binding Site BS01

Receptor Information
>3gen Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEE
Ligand information
Ligand IDB43
InChIInChI=1S/C23H22N4O/c24-22-21-20(14-27(17-6-4-5-7-17)23(21)26-15-25-22)16-10-12-19(13-11-16)28-18-8-2-1-3-9-18/h1-3,8-15,17H,4-7H2,(H2,24,25,26)
InChIKeyFMETVQKSDIOGPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
ACDLabs 10.04n1c(c2c(nc1)n(cc2c4ccc(Oc3ccccc3)cc4)C5CCCC5)N
CACTVS 3.341Nc1ncnc2n(cc(c3ccc(Oc4ccccc4)cc3)c12)C5CCCC5
FormulaC23 H22 N4 O
Name4-Amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane;
7-cyclopentyl-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL47940
DrugBank
ZINCZINC000002541690
PDB chain3gen Chain A Residue 1 [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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PDB3gen Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L408 V416 A428 K430 M449 T474 Y476 M477 L528 S538 D539 F540
Binding residue
(residue number reindexed from 1)		L17 V22 A34 K36 M55 T80 Y82 M83 L134 S144 D145 F146
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.14,IC50=0.72nM
BindingDB: IC50=310nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D127 A129 R131 N132 D145 F165
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:3gen, PDBe:3gen, PDBj:3gen
PDBsum3gen
PubMed20052711
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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