Structure of PDB 4z3v Chain A Binding Site BS01

Receptor Information
>4z3v Chain A (length=271) 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
DERPTFKILLSNILDVMDEES
Ligand information
Ligand ID4L6
InChIInChI=1S/C17H14N6O/c1-8-5-9-7-20-21-13(9)6-12(8)10-3-2-4-11-14(18)16(17(19)24)23-22-15(10)11/h2-7H,1H3,(H2,18,22)(H2,19,24)(H,20,21)
InChIKeyPTHVKCSYXICMAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2cn[nH]c2cc1c3cccc4c3nnc(c4N)C(=O)N
CACTVS 3.385Cc1cc2cn[nH]c2cc1c3cccc4c(N)c(nnc34)C(N)=O
ACDLabs 12.01Cc2cc1cnnc1cc2c3cccc4c3nnc(c4N)C(N)=O
FormulaC17 H14 N6 O
Name4-amino-8-(5-methyl-1H-indazol-6-yl)cinnoline-3-carboxamide
ChEMBLCHEMBL3586447
DrugBank
ZINCZINC000205294816
PDB chain4z3v Chain A Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4z3v Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L408 T410 G411 F413 V416 A428 M477 L528 D539
Binding residue
(residue number reindexed from 1)		L20 T22 G23 F25 V28 A40 M89 L140 D151
Annotation score1
Binding affinityMOAD: ic50=4nM
PDBbind-CN: -logKd/Ki=8.40,IC50=4nM
BindingDB: EC50=28nM,IC50=5.6nM
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:4z3v, PDBe:4z3v, PDBj:4z3v
PDBsum4z3v
PubMed26087137
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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