Structure of PDB 7kp6 Chain A Binding Site BS01

Receptor Information
>7kp6 Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLPEAMDD
FIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGH
FLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGL
MRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWEM
FTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKPE
DRPTFVALRDFLLEAQPT
Ligand information
Ligand IDWTP
InChIInChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKeyMMJSYUQCKWEFRW-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCCO4)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2
ACDLabs 12.01c1(nc(ncc1Cl)Nc3ccc(N2CCN(C)CC2)cc3)NCC4OCCC4
OpenEye OEToolkits 2.0.7CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3)cc2
FormulaC20 H27 Cl N6 O
Name5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
ChEMBLCHEMBL3426891
DrugBank
ZINCZINC000223794853
PDB chain7kp6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kp6 Inhibiting ACK1-mediated phosphorylation of C-terminal Src kinase counteracts prostate cancer immune checkpoint blockade resistance.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		L132 V140 A156 K158 L207 A208 G211 L259
Binding residue
(residue number reindexed from 1)		L16 V24 A40 K42 L84 A85 G88 L136
Annotation score1
Enzymatic activity
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:7kp6, PDBe:7kp6, PDBj:7kp6
PDBsum7kp6
PubMed36376335
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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