Structure of PDB 5o0a Chain A Binding Site BS01

Receptor Information
>5o0a Chain A (length=157) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR
Ligand information
Ligand ID9FH
InChIInChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
InChIKeyUSSMIQWDLWJQDQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(cnn1c2ccccc2)C(=O)O
CACTVS 3.385Cc1n(ncc1C(O)=O)c2ccccc2
FormulaC11 H10 N2 O2
Name5-methyl-1-phenyl-pyrazole-4-carboxylic acid
ChEMBLCHEMBL5081820
DrugBank
ZINCZINC000000158815
PDB chain5o0a 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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PDB5o0a Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
Resolution1.805 Å
Binding residue
(original residue number in PDB)		T14 G16 H17 R90 T118 Y122 S126 S127
Binding residue
(residue number reindexed from 1)		T14 G16 H17 R90 T118 Y122 S126 S127
Annotation score1
Binding affinityMOAD: Kd=0.58mM
PDBbind-CN: -logKd/Ki=3.24,Kd=0.58mM
Enzymatic activity
Catalytic site (original residue number in PDB) H17 R90 S127
Catalytic site (residue number reindexed from 1) H17 R90 S127
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:5o0a, PDBe:5o0a, PDBj:5o0a
PDBsum5o0a
PubMed28648615
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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