Structure of PDB 3piz Chain A Binding Site BS01

Receptor Information
>3piz Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMISEDEFIEEAKV
MMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQL
LEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLFPVRWS
PPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGL
RLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
Ligand information
Ligand ID03C
InChIInChI=1S/C23H26N4O3S/c1-16-6-3-4-9-21(16)27-23(24)20(15-25-27)22(28)19-8-5-7-18(14-19)17-10-12-26(13-11-17)31(2,29)30/h3-9,14-15,17H,10-13,24H2,1-2H3
InChIKeyKOCQZKPUMDARNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
OpenEye OEToolkits 1.7.0Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
FormulaC23 H26 N4 O3 S
Name[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
ChEMBL
DrugBank
ZINCZINC000058638431
PDB chain3piz 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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PDB3piz Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Resolution2.21 Å
Binding residue
(original residue number in PDB)
L408 A428 K430 E445 T474 Y476 M477 G480 L528
Binding residue
(residue number reindexed from 1)
L18 A35 K37 E47 T76 Y78 M79 G82 L130
Annotation score1
Binding affinityMOAD: ic50=3.5uM
PDBbind-CN: -logKd/Ki=5.46,IC50=3.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D123 A125 R127 N128 D141 F145
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:3piz, PDBe:3piz, PDBj:3piz
PDBsum3piz
PubMed21280133
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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