Structure of PDB 5zz4 Chain B Binding Site BS01

Receptor Information
>5zz4 Chain B (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEF
IEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHR
FQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGL
SRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYS
LGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERP
TFKILLSNILDVM
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 B 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 A478 G480 N526 L528 D539 L542 S543 Y551
Binding residue
(residue number reindexed from 1)		L16 G19 Q20 V24 A36 K38 Y84 M85 A86 G88 N134 L136 D147 L150 S151 Y159
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) D129 R133 N134 D147
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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