Structure of PDB 3eqp Chain B Binding Site BS01

Receptor Information
>3eqp Chain B (length=270) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLQPEAMD
DFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQG
HFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFG
LMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWE
MFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKP
EDRPTFVALRDFLLEAQPTD
Ligand information
Ligand IDT95
InChIInChI=1S/C33H38N6O4/c1-4-42-28-10-5-6-11-29(28)43-32-27(31(41)36-30-23(2)8-7-9-24(30)3)22-34-33(37-32)35-25-12-14-26(15-13-25)39-18-16-38(17-19-39)20-21-40/h5-15,22,40H,4,16-21H2,1-3H3,(H,36,41)(H,34,35,37)
InChIKeyQFKVGNGFBPPYQL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccccc1Oc2c(cnc(n2)Nc3ccc(cc3)N4CCN(CC4)CCO)C(=O)Nc5c(cccc5C)C
ACDLabs 10.04O=C(Nc1c(cccc1C)C)c3c(Oc2ccccc2OCC)nc(nc3)Nc5ccc(N4CCN(CCO)CC4)cc5
CACTVS 3.341CCOc1ccccc1Oc2nc(Nc3ccc(cc3)N4CCN(CCO)CC4)ncc2C(=O)Nc5c(C)cccc5C
FormulaC33 H38 N6 O4
NameN-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-({4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl}amino)pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000058632335
PDB chain3eqp Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eqp Identification and optimization of N3,N6-diaryl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamines as a novel class of ACK1 inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L132 G133 F137 V140 A156 K158 E177 T205 A208 G211 L259
Binding residue
(residue number reindexed from 1)		L16 G17 F21 V24 A40 K42 E55 T83 A86 G89 L137
Annotation score1
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:3eqp, PDBe:3eqp, PDBj:3eqp
PDBsum3eqp
PubMed18993068
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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