Structure of PDB 3eqr Chain B Binding Site BS01

Receptor Information
>3eqr Chain B (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPDVLS
QPEAMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDR
LRKHQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLV
KIGDFGLMRALPQNDDHYVMRKVPFAWCAPESLKTRTFSHASDTWMFGVT
LWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWA
HKPEDRPTFVALRDFLLEAQP
Ligand information
Ligand IDT74
InChIInChI=1S/C29H38N8O/c1-20-7-6-8-21(2)25(20)33-26-24-19-31-28(34-27(24)37(35-26)16-13-29(3,4)38-5)32-22-9-11-23(12-10-22)36-17-14-30-15-18-36/h6-12,19,30H,13-18H2,1-5H3,(H,33,35)(H,31,32,34)
InChIKeyRDCUCMDUDZPOOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O(C)C(C)(C)CCn5nc(Nc1c(cccc1C)C)c2c5nc(nc2)Nc3ccc(cc3)N4CCNCC4
CACTVS 3.341COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c3cnc(Nc4ccc(cc4)N5CCNCC5)nc13
OpenEye OEToolkits 1.5.0Cc1cccc(c1Nc2c3cnc(nc3n(n2)CCC(C)(C)OC)Nc4ccc(cc4)N5CCNCC5)C
FormulaC29 H38 N8 O
NameN~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
ChEMBLCHEMBL472392
DrugBank
ZINCZINC000053281978
PDB chain3eqr Chain B Residue 1 [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]
PDB3eqr Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L132 A156 K158 E177 I190 T205 A208 G211 L259 G269
Binding residue
(residue number reindexed from 1)		L16 A40 K42 E61 I74 T89 A92 G95 L143 G153
Annotation score1
Binding affinityMOAD: Ki=0.002uM
BindingDB: IC50=20nM,Ki=2nM
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 V173
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
View graph for
Biological Process
External links
PDB RCSB:3eqr, PDBe:3eqr, PDBj:3eqr
PDBsum3eqr
PubMed18993068
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

[Back to BioLiP]