Structure of PDB 8hmt Chain A Binding Site BS01

Receptor Information
>8hmt 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]
LTCLIGEKDLRLLEKLGDGVVRRGEWDAPSGKTVSVAVKCLKPDVLSQPE
AMDDFIREVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRK
HQGHFLLGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIG
DFGLMRALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVT
LWEMFTYGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWA
HKPEDRPTFVALRDFLLEAQ
Ligand information
Ligand IDLWX
InChIInChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
InChIKeyMMGYUMBPTKHMTO-QHCPKHFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)C[C@@H]6CCCO6
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
OpenEye OEToolkits 2.0.7Cc1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)N(C(=O)C(=C4)c5ccccc5Br)CC6CCCO6
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[C@@H]5CCCO5)c4n3)c6ccccc6Br)cc2C
FormulaC30 H33 Br N6 O2
Name6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
ChEMBL
DrugBank
ZINC
PDB chain8hmt 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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PDB8hmt The complex of ACK1 with the inhibitor 2-142
Resolution3.17 Å
Binding residue
(original residue number in PDB)		L132 V140 E177 M181 T205 A208 G211 L259 G269
Binding residue
(residue number reindexed from 1)		L16 V21 E58 M62 T86 A89 G92 L140 G150
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
View graph for
Biological Process
External links
PDB RCSB:8hmt, PDBe:8hmt, PDBj:8hmt
PDBsum8hmt
PubMed
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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