Structure of PDB 6ygf Chain A Binding Site BS01

Receptor Information
>6ygf Chain A (length=209) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDSLFPARCWPDPCAGITFQNDTYVCGDPRLGPVVLPQKFPLNNELRTYA
RFGALCPAEFLDKWATDVAPNGTYIYPPANGFALDTEEQPILGNATLPVG
MKLDRFGSEYGTFLAPLGAPYIERSLPPSNLNTFDGMYPYNYHVYQVTKE
FVVGLGPIAPWFEQPGMGTQFVTYTNVLGLIDDGYLRRLDESEYDEKVEY
SNPYTPGPN
Ligand information
Ligand IDNCA
InChIInChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKeyDFPAKSUCGFBDDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)N
CACTVS 3.341NC(=O)c1cccnc1
ACDLabs 10.04O=C(N)c1cccnc1
FormulaC6 H6 N2 O
NameNICOTINAMIDE
ChEMBLCHEMBL1140
DrugBankDB02701
ZINCZINC000000005878
PDB chain6ygf Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ygf Discovery of fungal surface NADases predominantly present in pathogenic species.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R129 F130 F137 L138 A139 R148 L150 Q194
Binding residue
(residue number reindexed from 1)		R105 F106 F113 L114 A115 R124 L126 Q170
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.2.-
3.2.2.5: NAD(+) glycohydrolase.
Gene Ontology
Molecular Function
GO:0050135 NADP+ nucleosidase activity

View graph for
Molecular Function
External links
PDB RCSB:6ygf, PDBe:6ygf, PDBj:6ygf
PDBsum6ygf
PubMed33712585
UniProtQ4WL81|NADA_ASPFU Conidial surface nicotinamide adenine dinucleotide glycohydrolase nadA (Gene Name=nadA)

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