Structure of PDB 5o0d Chain C Binding Site BS01

Receptor Information
>5o0d Chain C (length=156) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPAGMFTVDERI
EMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQM
AQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQR
LLGKLR
Ligand information
Ligand ID9F5
InChIInChI=1S/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)/t13-/m0/s1
InChIKeyFPUCYPXKIFVDSD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@H](C(O)=O)c1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2cccc(c2)C(C(=O)O)O
CACTVS 3.385O[CH](C(O)=O)c1cccc(Oc2ccccc2)c1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2cccc(c2)[C@@H](C(=O)O)O
FormulaC14 H12 O4
Name(2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid;
3-Phenoxymandelic acid
ChEMBL
DrugBank
ZINCZINC000002511048
PDB chain5o0d Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB5o0d Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
Resolution1.539 Å
Binding residue
(original residue number in PDB)		G8 S9 L36
Binding residue
(residue number reindexed from 1)		G9 S10 L37
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H17 R90 S127
Catalytic site (residue number reindexed from 1) H18 R89 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:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A biosynthetic process
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5o0d, PDBe:5o0d, PDBj:5o0d
PDBsum5o0d
PubMed28648615
UniProtB1MDL6|COAD_MYCA9 Phosphopantetheine adenylyltransferase (Gene Name=coaD)

[Back to BioLiP]