Structure of PDB 6buv Chain B Binding Site BS01

Receptor Information
>6buv Chain B (length=191) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRLGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSA
AEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELY
FTTGADALASIMSWQGWEELFELARFVGVSRPGHITSLLGQLAKDALTLV
EIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKRRLYT
Ligand information
Ligand IDE9A
InChIInChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1
InChIKeyHACNGQQLOZYIEB-NIRIFSCTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C
CACTVS 3.385C[CH]1CC[CH](C(C)C)[CH](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24
OpenEye OEToolkits 2.0.7CC1CCC(C(C1)OC(=O)C[n+]2c3ccccc3n(c2COc4ccccc4)C)C(C)C
CACTVS 3.385C[C@H]1CC[C@H](C(C)C)[C@@H](C1)OC(=O)C[n+]2c(COc3ccccc3)n(C)c4ccccc24
ACDLabs 12.01CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1
FormulaC27 H35 N2 O3
Name1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
ChEMBL
DrugBank
ZINC
PDB chain6buv Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6buv Novel Antimycobacterial Compounds Suppress NAD Biogenesis by Targeting a Unique Pocket of NaMN Adenylyltransferase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		A108 D109 A112 M115 S116
Binding residue
(residue number reindexed from 1)		A105 D106 A109 M112 S113
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.74,IC50=18uM
Enzymatic activity
Enzyme Commision number 2.7.7.18: nicotinate-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000309 nicotinamide-nucleotide adenylyltransferase activity
GO:0003824 catalytic activity
GO:0004515 nicotinate-nucleotide adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6buv, PDBe:6buv, PDBj:6buv
PDBsum6buv
PubMed30969758
UniProtP9WJJ5|NADD_MYCTU Probable nicotinate-nucleotide adenylyltransferase (Gene Name=nadD)

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