Structure of PDB 7kac Chain A Binding Site BS01

Receptor Information
>7kac Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIFNRDPRDHYDLLQRLGGGTYGEVFKARDKVSGDLVALKMVKMEPDDDV
STLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVT
GSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADF
FIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPD
RVLELMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSH
QLVSQPGLNRGLILDLLDKLKNPGKGPSIGDIE
Ligand information
Ligand IDW9D
InChIInChI=1S/C24H22N6O4/c1-24(2)18-10-15(8-9-16(18)22(32)34-24)27-23-25-11-17(21-30-26-13-33-21)20(29-23)28-19(12-31)14-6-4-3-5-7-14/h3-11,13,19,31H,12H2,1-2H3,(H2,25,27,28,29)/t19-/m1/s1
InChIKeyRVSSNRBUPQUIEG-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5ocnn5)cc12
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nnco5)C
OpenEye OEToolkits 2.0.7CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nnco5)C
ACDLabs 12.01c1cc(cc2c1C(OC2(C)C)=O)Nc4ncc(c3ocnn3)c(n4)NC(CO)c5ccccc5
CACTVS 3.385CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5ocnn5)cc12
FormulaC24 H22 N6 O4
Name5-{[4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino}-3,3-dimethyl-2-benzofuran-1(3H)-one
ChEMBLCHEMBL4748154
DrugBank
ZINC
PDB chain7kac 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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PDB7kac Using yeast surface display to engineer a soluble and crystallizable construct of hematopoietic progenitor kinase 1 (HPK1).
Resolution1.85 Å
Binding residue
(original residue number in PDB)		L23 G24 V31 A44 V75 M91 E92 F93 C94 G95 D101 L144 D155
Binding residue
(residue number reindexed from 1)		L17 G18 V25 A38 V69 M85 E86 F87 C88 G89 D95 L138 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 A141 N142 D155 T175
Catalytic site (residue number reindexed from 1) D131 K133 A135 N136 D149 T154
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7kac, PDBe:7kac, PDBj:7kac
PDBsum7kac
PubMed33439152
UniProtQ92918|M4K1_HUMAN Mitogen-activated protein kinase kinase kinase kinase 1 (Gene Name=MAP4K1)

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