Structure of PDB 6b7b Chain B Binding Site BS01

Receptor Information
>6b7b Chain B (length=158) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEER
VALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQ
LAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVH
QALMAKLA
Ligand information
Ligand IDCWJ
InChIInChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
InChIKeyVSWGLJOQFUMFOQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2[nH]c(C)cc2c1
ACDLabs 12.01c12ccc(cc1cc(C)n2)OC
OpenEye OEToolkits 2.0.6Cc1cc2cc(ccc2[nH]1)OC
FormulaC10 H11 N O
Name5-methoxy-2-methyl-1H-indole
ChEMBLCHEMBL4850447
DrugBank
ZINCZINC000000135257
PDB chain6b7b 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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PDB6b7b High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
Resolution1.981 Å
Binding residue
(original residue number in PDB)		P8 M74 L102 M105 N106
Binding residue
(residue number reindexed from 1)		P7 M73 L101 M104 N105
Annotation score1
Binding affinityMOAD: Kd=1280uM
Enzymatic activity
Catalytic site (original residue number in PDB) H18 K42 R91 S129
Catalytic site (residue number reindexed from 1) H17 K41 R90 S128
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:6b7b, PDBe:6b7b, PDBj:6b7b
PDBsum6b7b
PubMed29190085
UniProtP0A6I6|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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