Structure of PDB 6qmf Chain A Binding Site BS01

Receptor Information
>6qmf Chain A (length=151) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHVDIFERAAAQFDEVVVAILGMFDLDERIAMVKE
STTHLPNLRVQVGHGLVVDFVRSCGMTAIVKGLRTGTDFEYELQMAQMNK
HIAGVDTFFVATAPRYSFVSSSLAKEVAMLGGDVSELLPEPVNRRLRDRL
N
Ligand information
Ligand IDEQ5
InChIInChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)
InChIKeyOSWNOVFZARRSKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CCn1ccc2ccccc12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccn2CCC(=O)O
FormulaC11 H11 N O2
Name3-indol-1-ylpropanoic acid
ChEMBLCHEMBL3422320
DrugBank
ZINCZINC000000179924
PDB chain6qmf Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qmf Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
Resolution1.771 Å
Binding residue
(original residue number in PDB)		G8 H17 G88
Binding residue
(residue number reindexed from 1)		G8 H17 G82
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H17 R90 S127
Catalytic site (residue number reindexed from 1) H17 R84 S121
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
GO:0034214 protein hexamerization
Cellular Component
GO:0005737 cytoplasm

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Cellular Component
External links
PDB RCSB:6qmf, PDBe:6qmf, PDBj:6qmf
PDBsum6qmf
PubMed
UniProtP9WPA5|COAD_MYCTU Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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