Structure of PDB 3zh8 Chain C Binding Site BS01

Receptor Information
>3zh8 Chain C (length=314) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLGLQDFDLLRVIGRGSYAKVLLVRLKKTDRIYAMKVVKKELVNDDEDID
WVQTEKHVFEQASNHPFLVGLHSCFQTESRLFFVIEYVNGGDLMFHMQRQ
RKLPEEHARFYSAEISLALNYLHERGIIYRDLKLDNVLLDSEGHIKLTDY
GMCKEGLRPGDTTSTFCGTPNYIAPEILRGEDYGFSVDWWALGVLMFEMM
AGRSPFDIVNTEDYLFQVILEKQIRIPRSLSVKAASVLKSFLNKDPKERL
GCHPQTGFADIQGHPFFRNVDWDMMEQKQVVPPFKPNQLTPDDDDIVRKI
DQSEFEGFEYINPL
Ligand information
Ligand IDC58
InChIInChI=1S/C24H25N5S/c25-18(14-16-6-2-1-3-7-16)15-27-23-21-19-8-4-5-9-20(19)30-24(21)29-22(28-23)17-10-12-26-13-11-17/h1-3,6-7,10-13,18H,4-5,8-9,14-15,25H2,(H,27,28,29)/t18-/m0/s1
InChIKeyNRHASZRDWOUMFD-SFHVURJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N
CACTVS 3.370N[CH](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5
CACTVS 3.370N[C@H](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5
ACDLabs 12.01n1ccc(cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N
FormulaC24 H25 N5 S
Name(2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
ChEMBLCHEMBL3732675
DrugBank
ZINC
PDB chain3zh8 Chain C Residue 1580 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zh8 Adenosine-Binding Motif Mimicry and Cellular Effects of a Thieno[2,3-D]Pyrimidine-Based Chemical Inhibitor of Atypical Protein Kinase C Isozymes.
Resolution2.739 Å
Binding residue
(original residue number in PDB)		Y256 V259 V326 G329 D330 L376 T386 D387
Binding residue
(residue number reindexed from 1)		Y18 V21 V88 G91 D92 L138 T148 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D369 K371 N374 D387 T407
Catalytic site (residue number reindexed from 1) D131 K133 N136 D149 T169
Enzyme Commision number 2.7.11.13: protein kinase C.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007163 establishment or maintenance of cell polarity

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Molecular Function
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Biological Process
External links
PDB RCSB:3zh8, PDBe:3zh8, PDBj:3zh8
PDBsum3zh8
PubMed23418854
UniProtP41743|KPCI_HUMAN Protein kinase C iota type (Gene Name=PRKCI)

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