Structure of PDB 6aim Chain A Binding Site BS01

Receptor Information
>6aim Chain A (length=308) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEQYFKTNPKPAYIDELIKDAKEFIDLQYSLKRNKIVLITSGGTTVPLEN
NTVRFIDNFSAGTRGASSAEQFLANGYSVIFLHREFSLTPYNRSFSHSIN
TLFLDYIDSEGKIKPEFAENVLKNKKLYDKYMEKEEKLLLLPFTTVNQYL
WSLKSIAKLLNNSGCLFYLAAAVSDFFVPYSRLPQHKIQEGTTRTTPDGK
LIVNLDPVPKFLRRLVESWATQAMIVSFKLETDESMLLYKCTQALDRYNH
QLVIGNLLQTRNKQVIFVSPENRKGDWVRLDEKHASIEEMIIPEVIARHD
KWVAHSKT
Ligand information
Ligand ID9Z3
InChIInChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1
InChIKeyXQYALQVLCNHCFT-CBAPKCEASA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(=O)(C(C(C)(COP(O)(O)=O)C)O)NCCC(=O)NC(C(O)=O)CS
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)N[CH](CS)C(O)=O
CACTVS 3.385CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NC(CS)C(=O)O)O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
FormulaC12 H23 N2 O9 P S
NameN-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine
ChEMBL
DrugBank
ZINC
PDB chain6aim 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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PDB6aim Crystallographic Analysis of the Catalytic Mechanism of Phosphopantothenoylcysteine Synthetase from Saccharomyces cerevisiae.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		S99 A100 G101 T102 R103 A209 A210 F280 K281 L282 N308 R313
Binding residue
(residue number reindexed from 1)		S60 A61 G62 T63 R64 A170 A171 F228 K229 L230 N256 R261
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6aim, PDBe:6aim, PDBj:6aim
PDBsum6aim
PubMed30653991
UniProtP40506|PPCS_YEAST Phosphopantothenate--cysteine ligase CAB2 (Gene Name=CAB2)

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