Structure of PDB 5zz4 Chain E Binding Site BS01

Receptor Information
>5zz4 Chain E (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLS
RYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPT
FKILLSNILDVM
Ligand information
Ligand ID9M3
InChIInChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)
InChIKeyBRQYZNVVGDQNTM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(N)nc(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
OpenEye OEToolkits 2.0.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
ACDLabs 12.01c1cc(c(C)c(c1)NC(=O)c2ccc(C(C)(C)C)cc2)c3nc(nc(n3)Nc4ccc(cc4)C(=O)N5CCOCC5)N
FormulaC32 H35 N7 O3
NameN-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
ChEMBLCHEMBL4209148
DrugBank
ZINC
PDB chain5zz4 Chain E Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5zz4 Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		L408 G411 Q412 V416 A428 K430 Y476 M477 N526 L528 D539 L542 Y551
Binding residue
(residue number reindexed from 1)		L15 G18 Q19 V23 A35 K37 Y83 M84 N133 L135 D146 L149 Y158
Annotation score1
Binding affinityBindingDB: IC50=0.670000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D128 R132 N133 D146
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:5zz4, PDBe:5zz4, PDBj:5zz4
PDBsum5zz4
PubMed30216722
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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