Structure of PDB 4ot5 Chain A Binding Site BS01

Receptor Information
>4ot5 Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEE
AKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREARHAFQT
QQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRY
VLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGK
MPYERFTNSETAEHIAQGLRLYRPHLASAAVYTIMYSCWHEKADERPTFK
ILLSNILDVMDEE
Ligand information
Ligand ID481
InChIInChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
InChIKeySRCYAPDLHPUGBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCN(CC6)C
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc(Nc3nc(cn4ccnc34)c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5)cc2
ACDLabs 12.01O=C(N1CCN(C)CC1)c6ccc(Nc5nc(c3cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c3)cn4ccnc45)cc6
FormulaC35 H37 N7 O2
Name4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
ChEMBL
DrugBank
ZINCZINC000098208478
PDB chain4ot5 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ot5 Structure-Based Drug Design of RN486, a Potent and Selective Bruton's Tyrosine Kinase (BTK) Inhibitor, for the Treatment of Rheumatoid Arthritis.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G411 Q412 F413 V416 A428 K430 Y476 M477 A478 N479 G480 L528 D539 Y551
Binding residue
(residue number reindexed from 1)		G16 Q17 F18 V21 A33 K35 Y81 M82 A83 N84 G85 L133 D144 Y156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D126 A128 R130 N131 D144 F164
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:4ot5, PDBe:4ot5, PDBj:4ot5
PDBsum4ot5
PubMed24712864
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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