Structure of PDB 7yy9 Chain C Binding Site BS01

Receptor Information

>7yy9 Chain C (length=155) Species: 36809 (Mycobacteroides abscessus)

MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPAGMFTVDERIE
MIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMA
QMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRL
LGKLR

Ligand information

• Ligand ID: I7Z
• InChI: InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
• InChIKey: UZHALXIAWJOLLR-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Nc1cc(Cl)ccc1C#N
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1Cl)N)C#N
• Formula: C7 H5 Cl N2
• Name: 2-azanyl-4-chloranyl-benzenecarbonitrile
• ZINC: ZINC000000395567
• PDB chain: 7yy9 Chain C Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7yy9 Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
• Resolution: 1.485 Å
• Binding residue (original residue number in PDB): T14 G16 H17 G88 T118 Y122 V125
• Binding residue (residue number reindexed from 1): T14 G16 H17 G86 T116 Y120 V123
• Annotation score: 1

Enzymatic activity

• 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

External links

• PDB: RCSB:7yy9, PDBe:7yy9, PDBj:7yy9
• PDBsum: 7yy9
• PubMed: 35712348
• UniProt: B1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)