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Structure of PDB 6b7b Chain A Binding Site BS01

Receptor Information >6b7b 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] MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASKPMFTLEERVA LAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLA HMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQA LMAKLAV

Ligand information Ligand ID CWJ InChI InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3 InChIKey VSWGLJOQFUMFOQ-UHFFFAOYSA-N SMILES Software SMILES CACTVS 3.385 COc1ccc2[nH]c(C)cc2c1 ACDLabs 12.01 c12ccc(cc1cc(C)n2)OC OpenEye OEToolkits 2.0.6 Cc1cc2cc(ccc2[nH]1)OC Formula C10 H11 N O Name 5-methoxy-2-methyl-1H-indole ChEMBL CHEMBL4850447 DrugBank ZINC ZINC000000135257 PDB chain 6b7b Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6b7b High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. Resolution 1.981 Å Binding residue (original residue number in PDB) G9 M74 R88 L102 N106 Binding residue (residue number reindexed from 1) G9 M71 R85 L99 N103 Annotation score 1 Binding affinity MOAD: Kd=1280uM PDBbind-CN: -logKd/Ki=2.89,Kd=1280uM

Enzymatic activity Catalytic site (original residue number in PDB) H18 R91 S129 Catalytic site (residue number reindexed from 1) H18 R88 S126 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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