Structure of PDB 8fh4 Chain C Binding Site BS01

Receptor Information
>8fh4 Chain C (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMDVVDPDIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMV
KMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGS
LQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDA
GEVRLADFGISAQIGAELARRLEFIGTPYWMAPEVAAVALKGGYNELCDI
WSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFH
NFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLK
Ligand information
Ligand IDXXF
InChIInChI=1S/C22H23ClN6O/c1-28-7-5-22(6-8-28)13-29(9-10-30-22)21-18-17(16-4-2-3-15(11-16)12-24)19(23)27-20(18)25-14-26-21/h2-4,11,14H,5-10,13H2,1H3,(H,25,26,27)
InChIKeyZNRKSAWCBMXCBN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc1cccc(c1)c1c2c([NH]c1Cl)ncnc2N1CC2(CCN(C)CC2)OCC1
OpenEye OEToolkits 2.0.7CN1CCC2(CC1)CN(CCO2)c3c4c(c([nH]c4ncn3)Cl)c5cccc(c5)C#N
CACTVS 3.385CN1CCC2(CC1)CN(CCO2)c3ncnc4[nH]c(Cl)c(c5cccc(c5)C#N)c34
FormulaC22 H23 Cl N6 O
Name(3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
ChEMBL
DrugBank
ZINC
PDB chain8fh4 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fh4 Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
Resolution1.827 Å
Binding residue
(original residue number in PDB)		L23 V31 A44 K46 M91 F93 C94 D101 L144 D155
Binding residue
(residue number reindexed from 1)		L25 V33 A46 K48 M93 F95 C96 D103 L146 D157
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:8fh4, PDBe:8fh4, PDBj:8fh4
PDBsum8fh4
PubMed36940470
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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