Structure of PDB 7t1i Chain B Binding Site BS01

Receptor Information
>7t1i Chain B (length=314) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEISYNCDYGDNTFNLAIDIGGTLAKVVFSPIHSNRLMFYTIETEKIDKF
MELLHSIIKEHNNGCYRMTHIIATGGGAFKFYDLLYENFPQIKGISRFEE
MEGLIHGLDFFIHEIPDEVFTYNDQDGERIIPKAIYPYLLVNIGSGVSIL
KVTEPNNFSRVGGSSLGGGTLWGLLSLITGAQTYDQMLDWAQEGDNSSVD
MLVGDIYGTDYNKIGLKSSAIASSFGKVFQFKNPDICKSLLFAISNNIGQ
IAYLQAKINNIQNIYFGGSYTRGHLTTMNTLSYAINFWSQGSKQAFFLKH
EGYLGAMGAFLSAS
Ligand information
Ligand IDE4C
InChIInChI=1S/C22H30N6O/c1-22(2,3)17-9-7-16(8-10-17)14-23-20-25-21-24-18(13-19(29)28(21)26-20)15-27-11-5-4-6-12-27/h7-10H,4-6,11-15H2,1-3H3,(H,23,26)
InChIKeyOMZHFYCGCCKSTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1ccc(cc1)CNc1nc2N=C(CC(=O)n2n1)CN1CCCCC1
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CNc2nc3n(n2)C(=O)CC(=N3)CN4CCCCC4
CACTVS 3.385CC(C)(C)c1ccc(CNc2nn3C(=O)CC(=Nc3n2)CN4CCCCC4)cc1
FormulaC22 H30 N6 O
Name(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
ChEMBL
DrugBank
ZINC
PDB chain7t1i 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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PDB7t1i High-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y224 L229 I234 A235 W331
Binding residue
(residue number reindexed from 1)		Y211 L216 I221 A222 W288
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.33: pantothenate kinase.
Gene Ontology
Molecular Function
GO:0004594 pantothenate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0008204 ergosterol metabolic process
GO:0015937 coenzyme A biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7t1i, PDBe:7t1i, PDBj:7t1i
PDBsum7t1i
PubMed36167065
UniProtQ04430|PANK_YEAST Pantothenate kinase CAB1 (Gene Name=CAB1)

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