Structure of PDB 8qc5 Chain A Binding Site BS01

Receptor Information
>8qc5 Chain A (length=365) Species: 1849032 (Arthrobacter sp. U41) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVRTIRYGLIGAGHMAREHVRNLALIPGSLITAVSDPQPSSLEETVAEIG
YEVTTFPDHRELLVSGLVDALVIASPNDTHLDILKDIFSNQMKLPVLVEK
PVCTTAAQADELESLAAGYSAPVWVAMEYRYMPPVQELIQAAHGGKLGNV
FMLSIVEHRFPFLHKVDAWNRFNERTGGTLVEKCCHFFDLMRLILQDEPT
RIYASGGHDVNHMDELYEGRVSDMIDNAYVVVDFKSGRRAMLELSMFAEG
SKFQERISIVGDAAKIECLIPVAASHWIEGDESEAVVEFSPRSPLGPETH
EVPVDEAVLAAGAHHGSTYYEHLGYRKAILGEGPVEVTVADGLQSVRMGL
AAERSIIEGRPVELL
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 chain8qc5 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

[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]
PDB8qc5 Widespread Family of NAD + -Dependent Sulfoquinovosidases at the Gateway to Sulfoquinovose Catabolism.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H21 M22 D43 P44 S48 A81 S82 P83 N84 H87 E106 K107 E135 K172 V173 W176 H321
Binding residue
(residue number reindexed from 1)		H14 M15 D36 P37 S41 A74 S75 P76 N77 H80 E99 K100 E128 K165 V166 W169 H314
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:8qc5, PDBe:8qc5, PDBj:8qc5
PDBsum8qc5
PubMed38100472
UniProtA0A1C9WRL0

[Back to BioLiP]