Structure of PDB 5o0f Chain B Binding Site BS01

Receptor Information
>5o0f Chain B (length=155) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPAGMFTVDERIE
MIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMA
QMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRL
LGKLR
Ligand information
Ligand IDIOP
InChIInChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
InChIKeyGOLXRNDWAUTYKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCc2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CCC(=O)O
CACTVS 3.341OC(=O)CCc1c[nH]c2ccccc12
FormulaC11 H11 N O2
NameINDOLYLPROPIONIC ACID
ChEMBLCHEMBL207225
DrugBankDB02758
ZINCZINC000000007700
PDB chain5o0f Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o0f Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
Resolution1.704 Å
Binding residue
(original residue number in PDB)		L36 G69 Q70 G71 L73 K87
Binding residue
(residue number reindexed from 1)		L36 G67 Q68 G69 L71 K85
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H17 R90 S127
Catalytic site (residue number reindexed from 1) H17 R88 S125
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:5o0f, PDBe:5o0f, PDBj:5o0f
PDBsum5o0f
PubMed28648615
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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