Structure of PDB 7yy0 Chain C Binding Site BS01

Receptor Information
>7yy0 Chain C (length=154) Species: 36809 (Mycobacteroides abscessus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINAGMFTVDERIEM
IRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMAQ
MNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRLL
GKLR
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain7yy0 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7yy0 Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Resolution1.745 Å
Binding residue
(original residue number in PDB)		G71 L72 L73 N105
Binding residue
(residue number reindexed from 1)		G68 L69 L70 N102
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.3: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004595 pantetheine-phosphate adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7yy0, PDBe:7yy0, PDBj:7yy0
PDBsum7yy0
PubMed35712348
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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