Structure of PDB 7t1g Chain A Binding Site BS01

Receptor Information
>7t1g Chain A (length=339) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QEISYNCDYGDNTFNLAIDIGGTLAKVVFSPIHSNRLMFYTIETEKIDKF
MELLHSIIKEHNNGCYRMTHIIATGGGAFKFYDLLYENFPQIKGISRFEE
MEGLIHGLDFFIHEIPDEVFTYNDQDGERIIPTSSDSKAIYPYLLVNIGS
GVSILKVTEPNNFSRVGGSSLGGGTLWGLLSLITGAQTYDQMLDWAQEGD
NSSVDMLVGDIYGTDYNKIGLKSSAIASSFGKVFQNKLYSSHESIEKNNG
QMFKNPDICKSLLFAISNNIGQIAYLQAKINNIQNIYFGGSYTRGHLTTM
NTLSYAINFWSQGSKQAFFLKHEGYLGAMGAFLSASRHS
Ligand information
Ligand IDE66
InChIInChI=1S/C23H33N7O/c1-23(2,3)18-8-6-17(7-9-18)15-24-21-26-22-25-19(16-29-10-12-31-13-11-29)14-20(28(4)5)30(22)27-21/h6-9,14H,10-13,15-16H2,1-5H3,(H,24,27)
InChIKeyRFOXHOSYULBELK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)c1ccc(cc1)CNc2nc3nc(cc(n3n2)N(C)C)CN4CCOCC4
ACDLabs 12.01CC(C)(C)c1ccc(cc1)CNc1nc2nc(CN3CCOCC3)cc(N(C)C)n2n1
CACTVS 3.385CN(C)c1cc(CN2CCOCC2)nc3nc(NCc4ccc(cc4)C(C)(C)C)nn13
FormulaC23 H33 N7 O
Name(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine
ChEMBL
DrugBank
ZINC
PDB chain7t1g Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t1g High-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y220 Y224 L229 I234 A235 F330 W331
Binding residue
(residue number reindexed from 1)		Y212 Y216 L221 I226 A227 F309 W310
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:7t1g, PDBe:7t1g, PDBj:7t1g
PDBsum7t1g
PubMed36167065
UniProtQ04430|PANK_YEAST Pantothenate kinase CAB1 (Gene Name=CAB1)

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