Structure of PDB 4zly Chain A Binding Site BS01

Receptor Information
>4zly Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEE
Ligand information
Ligand ID4RU
InChIInChI=1S/C9H8N4O/c10-7-5-3-1-2-4-6(5)12-13-8(7)9(11)14/h1-4H,(H2,10,12)(H2,11,14)
InChIKeyFCYPWSQPDXUBPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c(nn2)C(=O)N)N
CACTVS 3.385NC(=O)c1nnc2ccccc2c1N
ACDLabs 12.01NC(c2nnc1ccccc1c2N)=O
FormulaC9 H8 N4 O
Name4-aminocinnoline-3-carboxamide
ChEMBLCHEMBL449216
DrugBank
ZINCZINC000000156028
PDB chain4zly Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4zly Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L408 A428 Y476 M477 L528
Binding residue
(residue number reindexed from 1)		L20 A40 Y88 M89 L140
Annotation score1
Binding affinityMOAD: ic50=3.5uM
PDBbind-CN: -logKd/Ki=5.46,IC50=3.5uM
BindingDB: IC50=3500nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 F171
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:4zly, PDBe:4zly, PDBj:4zly
PDBsum4zly
PubMed26087137
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

[Back to BioLiP]