Structure of PDB 6qmh Chain A Binding Site BS01

Receptor Information
>6qmh Chain A (length=151) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHVDIFERAAAQFDEVVVAILGMFDLDERIAMVKE
STTHLPNLRVQVGHGLVVDFVRSCGMTAIVKGLRTGTDFEYELQMAQMNK
HIAGVDTFFVATAPRYSFVSSSLAKEVAMLGGDVSELLPEPVNRRLRDRL
N
Ligand information
Ligand IDEP8
InChIInChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
InChIKeyKHUCHDHRSOJGSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6c1ccc(cc1)n2c(c(cn2)C(=O)O)OCCCc3c[nH]c4c3cccc4
FormulaC21 H19 N3 O3
Name5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6qmh 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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PDB6qmh Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
Resolution1.837 Å
Binding residue
(original residue number in PDB)		P7 T14 G16 H17 I20 K87 G88 R90 T118 Y122 V125 S126 S127
Binding residue
(residue number reindexed from 1)		P7 T14 G16 H17 I20 K81 G82 R84 T112 Y116 V119 S120 S121
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qmh, PDBe:6qmh, PDBj:6qmh
PDBsum6qmh
PubMed
UniProtP9WPA5|COAD_MYCTU Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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