Structure of PDB 6ai9 Chain B Binding Site BS01

Receptor Information
>6ai9 Chain B (length=311) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTEEEQYFKTNPKPAYIDELIKDAKEFIDLQYSLKRNKIVLITSGGTTVP
LENNTVRFIDNFSAGTRGASSAEQFLANGYSVIFLHREFSLTPYNRSFSH
SINTLFLDYIDSEGKIKPEFAENVLKNKKLYDKYMEKEEKLLLLPFTTVN
QYLWSLKSIAKLLNNSGCLFYLAAAVSDFFVPYSRLPQHKIQEGTTRTTP
DGKLIVNLDPVPKFLRRLVESWATQAMIVSFKLETDESMLLYKCTQALDR
YNHQLVIGNLLQTRNKQVIFVSPENRKGDWVRLDEKHASIEEMIIPEVIA
RHDKWVAHSKT
Ligand information
Ligand IDPAZ
InChIInChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1
InChIKeyXHFVGHPGDLDEQO-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(O)=O
ACDLabs 10.04O=P(OCC(C(O)C(=O)NCCC(=O)O)(C)C)(O)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(O)=O
FormulaC9 H18 N O8 P
NameN-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanine
ChEMBL
DrugBankDB16966
ZINCZINC000001529671
PDB chain6ai9 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6ai9 Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		S99 A100 G101 T102 R103 A209 A210 F280 L282 N308 R313
Binding residue
(residue number reindexed from 1)		S63 A64 G65 T66 R67 A173 A174 F231 L233 N259 R264
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=6.74,Kd=0.18uM
Enzymatic activity
Enzyme Commision number 6.3.2.5: phosphopantothenate--cysteine ligase (CTP).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004632 phosphopantothenate--cysteine ligase activity
GO:0005515 protein binding
GO:0016874 ligase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:1990143 CoA-synthesizing protein complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ai9, PDBe:6ai9, PDBj:6ai9
PDBsum6ai9
PubMed30653991
UniProtP40506|PPCS_YEAST Phosphopantothenate--cysteine ligase CAB2 (Gene Name=CAB2)

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