Structure of PDB 5o0b Chain A Binding Site BS01

Receptor Information

>5o0b Chain A (length=157) Species: 561007 (Mycobacteroides abscessus ATCC 19977)

MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDER
IEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQ
RLLGKLR

Ligand information

• Ligand ID: 9FE
• InChI: InChI=1S/C8H5BrN2O2/c9-7-5-3-4(8(12)13)1-2-6(5)10-11-7/h1-3H,(H,10,11)(H,12,13)
• InChIKey: RWQMEUDBXGKAER-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc2c(cc1C(=O)O)c(n[nH]2)Br
  CACTVS 3.385: OC(=O)c1ccc2[nH]nc(Br)c2c1
• Formula: C8 H5 Br N2 O2
• Name: 3-bromanyl-1~{H}-indazole-5-carboxylic acid
• ZINC: ZINC000014983421
• PDB chain: 5o0b Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5o0b Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
• Resolution: 1.735 Å
• Binding residue (original residue number in PDB): G8 S9 F10 H17 V20 G88
• Binding residue (residue number reindexed from 1): G8 S9 F10 H17 V20 G88
• Annotation score: 1
• Binding affinity: MOAD: Kd=66uM
  PDBbind-CN: -logKd/Ki=4.18,Kd=66uM

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

External links

• PDB: RCSB:5o0b, PDBe:5o0b, PDBj:5o0b
• PDBsum: 5o0b
• PubMed: 28648615
• UniProt: B1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)