Structure of PDB 6ccn Chain A Binding Site BS01

Receptor Information
>6ccn Chain A (length=157) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERV
ALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQL
AHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQ
ALMAKLA
Ligand information
Ligand IDEXS
InChIInChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1
InChIKeySKIDJNQZVCDYIE-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCc1[nH]c2c(O)cccc2n1
OpenEye OEToolkits 2.0.6CC(C)(CO)C(C(=O)NCCc1[nH]c2c(n1)cccc2O)O
OpenEye OEToolkits 2.0.6CC(C)(CO)[C@H](C(=O)NCCc1[nH]c2c(n1)cccc2O)O
CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCc1[nH]c2c(O)cccc2n1
ACDLabs 12.01c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O
FormulaC15 H21 N3 O4
Name(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
ChEMBLCHEMBL4077924
DrugBank
ZINC
PDB chain6ccn 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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PDB6ccn Fragment-Based Drug Discovery of Inhibitors of Phosphopantetheine Adenylyltransferase from Gram-Negative Bacteria.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		G9 L73 M74 R88 L102 M105 N106
Binding residue
(residue number reindexed from 1)		G7 L71 M72 R86 L100 M103 N104
Annotation score1
Binding affinityMOAD: ic50=30uM
PDBbind-CN: -logKd/Ki=4.52,IC50=30uM
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H16 K40 R89 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:0005515 protein binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042802 identical protein binding
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:6ccn, PDBe:6ccn, PDBj:6ccn
PDBsum6ccn
PubMed29498517
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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