Structure of PDB 4zlz Chain A Binding Site BS01

Receptor Information
>4zlz 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 ID4RV
InChIInChI=1S/C15H13N5O/c1-8-5-6-18-7-11(8)9-3-2-4-10-12(16)14(15(17)21)20-19-13(9)10/h2-7H,1H3,(H2,16,19)(H2,17,21)
InChIKeyYHEHDRMGAHEUOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccncc1c2cccc3c(N)c(nnc23)C(N)=O
ACDLabs 12.01c3ncc(c2c1c(c(N)c(C(=O)N)nn1)ccc2)c(C)c3
OpenEye OEToolkits 1.9.2Cc1ccncc1c2cccc3c2nnc(c3N)C(=O)N
FormulaC15 H13 N5 O
Name4-amino-8-(4-methylpyridin-3-yl)cinnoline-3-carboxamide
ChEMBLCHEMBL3586444
DrugBank
ZINCZINC000263621267
PDB chain4zlz 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]
PDB4zlz Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L408 T410 A428 M477 L528 D539
Binding residue
(residue number reindexed from 1)		L20 T22 A40 M89 L140 D151
Annotation score1
Binding affinityMOAD: ic50=100nM
PDBbind-CN: -logKd/Ki=7.00,IC50=100nM
BindingDB: IC50=100000nM,EC50=28600nM
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:4zlz, PDBe:4zlz, PDBj:4zlz
PDBsum4zlz
PubMed26087137
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

[Back to BioLiP]