Structure of PDB 7xr9 Chain A Binding Site BS02

Receptor Information
>7xr9 Chain A (length=344) Species: 498716 (human intestinal bacterium PUE) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMSKLKIGIIGCGGIANQKHFPALKNNADLNEIVAEKAAAEFGEGAQVTA
DYKELLANPEVEVVHVCTPNVSHSEITIAAFEAGKHVYCEKPMSHSTEEA
EKMVEAWKKSGKQFTIGYQNRFREEVMNLKKSCDKGELGEIYYGKAHAVR
RRAVPTWGVFMDKEAQGGGPLIDIGTHALDITLWCMNNYDVDSVTGSVFY
KLGQKENGPEGNLFGPWDPKTFEVEDSAVGFVKMKNGATIGLEASWAINM
LDSREASTTLCGTEAGAEIHSGMSYPKNELIYNRARNNQLMEETLSEEGT
VDNRQWLEAIQNGTEPLVKPEEALAVTKILDAIYKSAKTNTIKF
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 chain7xr9 Chain A Residue 402 [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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PDB7xr9 Structural mechanism of a dual-functional enzyme DgpA/B/C as both a C -glycoside cleaving enzyme and an O - to C -glycoside isomerase.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		G12 G13 I14 D60 Y61 C76 T77 P78 H82 E99 K100 P101 Q128 V168 F169 Q175
Binding residue
(residue number reindexed from 1)		G13 G14 I15 D51 Y52 C67 T68 P69 H73 E90 K91 P92 Q119 V159 F160 Q166
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:7xr9, PDBe:7xr9, PDBj:7xr9
PDBsum7xr9
PubMed36815035
UniProtA0A3Q9WWX8

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