Structure of PDB 8qc3 Chain A Binding Site BS01

Receptor Information
>8qc3 Chain A (length=364) Species: 1849032 (Arthrobacter sp. U41) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRTIRYGLIGAGHMAREHVRNLALIPGSLITAVSDPQPSSLEETVAEIGY
EVTTFPDHRELLVSGLVDALVIASPNDTHLDILKDIFSNQMKLPVLVEKP
VCTTAAQADELESLAAGYSAPVWVAMEYRYMPPVQELIQAAHGGKLGNVF
MLSIVEHRFPFLHKVDAWNRFNERTGGTLVEKCCHFFDLMRLILQDEPTR
IYASGGHDVNHMDELYEGRVSDMIDNAYVVVDFKSGRRAMLELSMFAEGS
KFQERISIVGDAAKIECLIPVAASHWIEGDESEAVVEFSPRSPLGPETHE
VPVDEAVLAAGAHHGSTYYEHLGYRKAILGEGPVEVTVADGLQSVRMGLA
AERSIIEGRPVELL
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain8qc3 Chain A Residue 401 [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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PDB8qc3 Widespread Family of NAD + -Dependent Sulfoquinovosidases at the Gateway to Sulfoquinovose Catabolism.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G20 H21 M22 D43 P44 S48 S82 P83 N84 H87 E106 K107 E135 K172 V173 W176 H321
Binding residue
(residue number reindexed from 1)		G12 H13 M14 D35 P36 S40 S74 P75 N76 H79 E98 K99 E127 K164 V165 W168 H313
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8qc3, PDBe:8qc3, PDBj:8qc3
PDBsum8qc3
PubMed38100472
UniProtA0A1C9WRL0

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