Structure of PDB 4nwm Chain B Binding Site BS01

Receptor Information
>4nwm Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRERHRFQT
QQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRY
VLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGK
MPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFK
ILLSNILDVMDE
Ligand information
Ligand ID2P5
InChIInChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
InChIKeyIGXJXMLDIIGDNE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)c6[nH]cnc6n3
ACDLabs 12.01O=C(c5ccc(Nc2nc(nc1ncnc12)c4cccc(NC(=O)c3ccc(cc3)C(C)(C)C)c4C)cc5)N6CCOCC6
OpenEye OEToolkits 1.7.6Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3nc4c(c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6)[nH]cn4
FormulaC34 H35 N7 O3
Name4-tert-butyl-N-[2-methyl-3-(6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-7H-purin-2-yl)phenyl]benzamide
ChEMBLCHEMBL3263640
DrugBank
ZINCZINC000098208229
PDB chain4nwm 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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PDB4nwm Purine derivatives as potent Bruton's tyrosine kinase (BTK) inhibitors for autoimmune diseases.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		L408 T410 Q412 F413 V416 A428 K430 Y476 M477 A478 N479 G480 L528 D539 L542 Y551
Binding residue
(residue number reindexed from 1)		L14 T16 Q18 F19 V22 A34 K36 Y82 M83 A84 N85 G86 L133 D144 L147 Y156
Annotation score1
Binding affinityMOAD: ic50=0.008uM
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:4nwm, PDBe:4nwm, PDBj:4nwm
PDBsum4nwm
PubMed24685542
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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