Structure of PDB 3eqr Chain A Binding Site BS01

Receptor Information
>3eqr Chain A (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLKPEAMD
DFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQG
HFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFG
LMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWE
MFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKP
EDRPTFVALRDFLLEAQPTD
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 A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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 V140 A156 K158 E177 I190 T205 L207 A208 G211 L259 G269
Binding residue
(residue number reindexed from 1)		L16 V24 A40 K42 E55 I68 T83 L85 A86 G89 L137 G147
Annotation score1
Binding affinityMOAD: Ki=0.002uM
PDBbind-CN: -logKd/Ki=8.70,Ki=2nM
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) D130 A132 R134 N135 D148 V170
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)

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