Structure of PDB 8fp3 Chain A Binding Site BS01

Receptor Information
>8fp3 Chain A (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLGIDNFEFIRVLGKGSFGKVMLARVKETGDLYAVKVLKKDVILQDDDVE
CTMTEKRILSLARNHPFLTQLFCCFQTPDRLFFVMEFVNGGDLMFHIQKS
RRFDEARARFYAAEIISALMFLHDKGIIYRDLKLDNVLLDHEGHCKLADF
GMCKEGICNGVTTATFCGTPDYIAPEILQEMLYGPAVDWWAMGVLLYEML
CGHAPFEAENEDDLFEAILNDEVVYPTWLHEDATGILKSFMTKNPTMRLG
SLTQGGEHAILRHPFFKEIDWAQLNHRQIEPPFRPRIKSREDVSNFDPDF
IKEEPVLTPIDEGHLPMINQDEFRNFEYVSP
Ligand information
Ligand IDY3I
InChIInChI=1S/C19H19ClN6/c1-11-5-14(22)9-26(8-11)19-16-15(13-4-2-3-12(6-13)7-21)17(20)25-18(16)23-10-24-19/h2-4,6,10-11,14H,5,8-9,22H2,1H3,(H,23,24,25)/t11-,14+/m0/s1
InChIKeyBSBZFPBEYMSVPJ-SMDDNHRTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
ACDLabs 12.01N#Cc1cccc(c1)c1c2c(ncnc2[NH]c1Cl)N1CC(C)CC(N)C1
OpenEye OEToolkits 2.0.7C[C@H]1C[C@H](CN(C1)c2c3c(c([nH]c3ncn2)Cl)c4cccc(c4)C#N)N
CACTVS 3.385C[CH]1C[CH](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
CACTVS 3.385C[C@H]1C[C@@H](N)CN(C1)c2ncnc3[nH]c(Cl)c(c4cccc(c4)C#N)c23
FormulaC19 H19 Cl N6
Name(3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain8fp3 Chain A Residue 9000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fp3 Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L361 F366 V369 A382 T417 M433 E434 F435 V436 L486 A496 F644
Binding residue
(residue number reindexed from 1)		L13 F18 V21 A34 T69 M85 E86 F87 V88 L138 A148 F296
Annotation score1
Enzymatic activity
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:0004697 diacylglycerol-dependent serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:8fp3, PDBe:8fp3, PDBj:8fp3
PDBsum8fp3
PubMed36940470
UniProtP24723|KPCL_HUMAN Protein kinase C eta type (Gene Name=PRKCH)

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