Structure of PDB 4otq Chain A Binding Site BS01

Receptor Information
>4otq 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 ID2V2
InChIInChI=1S/C27H29N5O3/c1-16-19(17-12-22(30-26(35)28-5)25(34)31(6)14-17)8-7-9-23(16)32-15-29-21-13-18(27(2,3)4)10-11-20(21)24(32)33/h7-15H,1-6H3,(H2,28,30,35)
InChIKeyMCCQXDYJMDEUOT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(NC(=O)NC)=CC(=CN1C)c4cccc(N3C=Nc2cc(ccc2C3=O)C(C)(C)C)c4C
OpenEye OEToolkits 1.7.6Cc1c(cccc1N2C=Nc3cc(ccc3C2=O)C(C)(C)C)C4=CN(C(=O)C(=C4)NC(=O)NC)C
CACTVS 3.385CNC(=O)NC1=CC(=CN(C)C1=O)c2cccc(N3C=Nc4cc(ccc4C3=O)C(C)(C)C)c2C
FormulaC27 H29 N5 O3
Name1-{5-[3-(7-tert-butyl-4-oxoquinazolin-3(4H)-yl)-2-methylphenyl]-1-methyl-2-oxo-1,2-dihydropyridin-3-yl}-3-methylurea
ChEMBLCHEMBL3665115
DrugBank
ZINCZINC000059261229
PDB chain4otq 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4otq 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)		F413 V416 A428 K430 M477 G480 N526 L528 D539 S543 Y551
Binding residue
(residue number reindexed from 1)		F18 V21 A33 K35 M82 G85 N131 L133 D144 S148 Y156
Annotation score1
Binding affinityBindingDB: IC50=112nM
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:4otq, PDBe:4otq, PDBj:4otq
PDBsum4otq
PubMed24712864
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

[Back to BioLiP]