Structure of PDB 4ewh Chain B Binding Site BS01

Receptor Information
>4ewh Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPDVLS
QPEAMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDR
LRKHQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLV
KIGDFGLMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMF
GVTLWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQ
CWAHKPEDRPTFVALRDFLLEAQP
Ligand information
Ligand IDT77
InChIInChI=1S/C26H29N5OS2/c1-31(2)12-13-32-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)30-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H2,27,28,29,30)
InChIKeyRHDMCDPPAAUUMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4)c3c2c5ccccc5
OpenEye OEToolkits 1.7.6CN(C)CCOc1ccc(cc1)c2c(c3c([nH]2)ncnc3NCC4SCCS4)c5ccccc5
ACDLabs 12.01n4c(NCC1SCCS1)c5c(c2ccccc2)c(c3ccc(OCCN(C)C)cc3)nc5nc4
FormulaC26 H29 N5 O S2
Name6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL2087873
DrugBank
ZINCZINC000035850835
PDB chain4ewh Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ewh Synthesis and optimization of substituted furo[2,3-d]-pyrimidin-4-amines and 7H-pyrrolo[2,3-d]pyrimidin-4-amines as ACK1 inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L132 G133 D134 V140 A156 A208 G211 L259 G269
Binding residue
(residue number reindexed from 1)		L16 G17 D18 V24 A40 A92 G95 L143 G153
Annotation score1
Binding affinityMOAD: Ki=0.0003uM
BindingDB: Ki=0.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D252 A254 R256 N257 D270 V292
Catalytic site (residue number reindexed from 1) D136 A138 R140 N141 D154 V176
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein 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
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Biological Process
External links
PDB RCSB:4ewh, PDBe:4ewh, PDBj:4ewh
PDBsum4ewh
PubMed22929232
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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