Structure of PDB 8tu3 Chain A Binding Site BS01

Receptor Information
>8tu3 Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTN
SETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILD
VMDEES
Ligand information
Ligand IDUEO
InChIInChI=1S/C19H24N6O2/c1-3-18(26)24-9-4-5-15(7-10-24)27-19-17-6-8-20-25(17)13-16(22-19)14-11-21-23(2)12-14/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3/t15-/m1/s1
InChIKeyZGDYATLTXZZPSE-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@H](CC1)Oc2c3ccnn3cc(n2)c4cnn(c4)C
CACTVS 3.385CCC(=O)N1CCC[CH](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4
CACTVS 3.385CCC(=O)N1CCC[C@H](CC1)Oc2nc(cn3nccc23)c4cnn(C)c4
ACDLabs 12.01CCC(=O)N1CCCC(CC1)Oc1nc(cn2nccc12)c1cn(C)nc1
FormulaC19 H24 N6 O2
Name1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one
ChEMBL
DrugBank
ZINC
PDB chain8tu3 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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PDB8tu3 Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L408 A428 Y476 M477 A478 G480 C481 R525 L528
Binding residue
(residue number reindexed from 1)		L15 A35 Y83 M84 A85 G87 C88 R132 L135
Annotation score1
External links
PDB RCSB:8tu3, PDBe:8tu3, PDBj:8tu3
PDBsum8tu3
PubMed38712838
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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