Structure of PDB 3ivc Chain B Binding Site BS01

Receptor Information
>3ivc Chain B (length=277) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLAL
VRAAKRVPGSVVVVSIFVNPMQFTPDDDLAQLRAEGVEIAFTPTTAAMYP
DGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKD
YQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAV
ALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMP
LNGSGRLLVAARLGTTRLLDNIAIEIG
Ligand information
Ligand IDFG4
InChIInChI=1S/C21H17NO6/c1-26-15-6-7-17-14(9-15)10-18(22(17)11-20(23)24)21(25)27-12-16-8-13-4-2-3-5-19(13)28-16/h2-10H,11-12H2,1H3,(H,23,24)
InChIKeyCKGFVKXFHXZPEW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)OCc3cc4ccccc4o3
CACTVS 3.352COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)OCc3oc4ccccc4c3
ACDLabs 11.02O=C(O)Cn1c4ccc(OC)cc4cc1C(=O)OCc3oc2ccccc2c3
FormulaC21 H17 N O6
Name{2-[(1-benzofuran-2-ylmethoxy)carbonyl]-5-methoxy-1H-indol-1-yl}acetic acid
ChEMBL
DrugBank
ZINCZINC000058633681
PDB chain3ivc Chain B Residue 302 [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]
PDB3ivc Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		P38 T39 M40 H44 G46 H47 Q72 Q164 P185 V187
Binding residue
(residue number reindexed from 1)		P38 T39 M40 H44 G46 H47 Q72 Q153 P174 V176
Annotation score1
Binding affinityMOAD: Kd=75uM
Enzymatic activity
Catalytic site (original residue number in PDB) M40 H44 H47 D88 D89 Q92 K160 S196 S197 R198
Catalytic site (residue number reindexed from 1) M40 H44 H47 D77 D78 Q81 K149 S185 S186 R187
Enzyme Commision number 6.3.2.1: pantoate--beta-alanine ligase (AMP-forming).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004592 pantoate-beta-alanine ligase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0030145 manganese ion binding
GO:0046872 metal ion binding
Biological Process
GO:0015940 pantothenate biosynthetic process
GO:0019482 beta-alanine metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ivc, PDBe:3ivc, PDBj:3ivc
PDBsum3ivc
PubMed19780086
UniProtP9WIL5|PANC_MYCTU Pantothenate synthetase (Gene Name=panC)

[Back to BioLiP]