Structure of PDB 3piz Chain A Binding Site BS01
Receptor Information
>3piz Chain A (length=245) Species:
9606
(Homo sapiens) [
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GYGSWEIDPKDLTFLKELGTGVVKYGKWRGQYDVAIKMISEDEFIEEAKV
MMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQL
LEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLFPVRWS
PPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGL
RLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
Ligand information
Ligand ID
03C
InChI
InChI=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
InChIKey
KOCQZKPUMDARNV-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
Cc1ccccc1n2ncc(c2N)C(=O)c3cccc(c3)C4CCN(CC4)[S](C)(=O)=O
ACDLabs 12.01
O=S(=O)(N4CCC(c3cccc(C(=O)c1c(N)n(nc1)c2ccccc2C)c3)CC4)C
OpenEye OEToolkits 1.7.0
Cc1ccccc1n2c(c(cn2)C(=O)c3cccc(c3)C4CCN(CC4)S(=O)(=O)C)N
Formula
C23 H26 N4 O3 S
Name
[5-amino-1-(2-methylphenyl)-1H-pyrazol-4-yl]{3-[1-(methylsulfonyl)piperidin-4-yl]phenyl}methanone
ChEMBL
DrugBank
ZINC
ZINC000058638431
PDB chain
3piz Chain A Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
3piz
Insights into the conformational flexibility of Bruton's tyrosine kinase from multiple ligand complex structures.
Resolution
2.21 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 score
1
Binding affinity
MOAD
: 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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3piz
,
PDBe:3piz
,
PDBj:3piz
PDBsum
3piz
PubMed
21280133
UniProt
Q06187
|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)
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