Structure of PDB 4ot6 Chain A Binding Site BS01

Receptor Information
>4ot6 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPT
FKILLSNILDVMDEE
Ligand information
Ligand ID2V1
InChIInChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)
InChIKeyLFFYDKBUCGOOED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6
ACDLabs 12.01O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6
FormulaC31 H28 N6 O5 S
Name4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
ChEMBL
DrugBank
ZINCZINC000098208310
PDB chain4ot6 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ot6 Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		L408 T410 V416 A428 M477 A478 G480 N484 L528
Binding residue
(residue number reindexed from 1)		L15 T17 V23 A35 M84 A85 G87 N91 L135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,IC50=1200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D128 A130 R132 N133 D146 F166
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:4ot6, PDBe:4ot6, PDBj:4ot6
PDBsum4ot6
PubMed24712864
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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