Structure of PDB 6aik Chain B Binding Site BS01

Receptor Information
>6aik Chain B (length=308) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEEQYFKTNPKPAYIDELIKDAKEFIDLQYSLKRNKIVLITSGGTTVPLE
NNTVRFIDNFSAGTRGASSAEQFLANGYSVIFLHREFSLTPYNRSFSHSI
NTLFLDYIDSEGKIKPEFAENVLKNKKLYDKYMEKEEKLLLLPFTTVNQY
LWSLKSIAKLLNNSGCLFYLAAAVSDFFVPYSRLPQHKIQGTTRTTPDGK
LIVNLDPVPKFLRRLVESWATQAMIVSFKLETDESMLLYKCTQALDRYNH
QLVIGNLLQTRNKQVIFVSPENRKGDWVRLDEKHASIEEMIIPEVIARHD
KWVAHSKT
Ligand information
Ligand IDPMT
InChIInChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/t9-,12-,13-,14+,16-/m1/s1
InChIKeyJURRMAHLXBVXRF-FIEZRUJPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
ACDLabs 10.04O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)O
FormulaC18 H30 N4 O15 P2
NamePHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER;
4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000016051552
PDB chain6aik 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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PDB6aik Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		S99 A100 G101 T102 R103 A209 A210 V212 F280 K281 L282 K292 Q295 R299 Y300 N308 R313
Binding residue
(residue number reindexed from 1)		S61 A62 G63 T64 R65 A171 A172 V174 F228 K229 L230 K240 Q243 R247 Y248 N256 R261
Annotation score2
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6aik, PDBe:6aik, PDBj:6aik
PDBsum6aik
PubMed30653991
UniProtP40506|PPCS_YEAST Phosphopantothenate--cysteine ligase CAB2 (Gene Name=CAB2)

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