Structure of PDB 8wvd Chain A Binding Site BS01

Receptor Information

>8wvd Chain A (length=450) Species: 190515 (Siraitia grosvenorii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DTHILVFPFPSQGAINPLLQLSKRLIAKGIKVSLVTTLHVSNHLQLQGAY
SNSVKIEVISDGSEDRLETDTMRQTLDRFRQKMTKNLEDFLQKAMVSSNP
PKFILYASTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPP
ETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFC
NTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKP
NEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWV
VRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNST
LEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVR
SCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT

Ligand information

Ligand ID

UD1

InChI

InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1

InChIKey

LFTYTUAZOPRMMI-CFRASDGPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
CACTVS 3.341	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
ACDLabs 10.04	O=P(OC1OC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
CACTVS 3.341	CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[P@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O

Formula

C17 H27 N3 O17 P2

Name

URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE

PDB chain

8wvd Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8wvd Enzymatic Synthesis of Novel Terpenoid Glycoside Derivatives Decorated with N -Acetylglucosamine Catalyzed by UGT74AC1.
Resolution	1.66 Å
Binding residue (original residue number in PDB)	Q134 G277 S278 C331 Q333 H348 G350 W351 N352 S353 E356 D372 Q373
Binding residue (residue number reindexed from 1)	Q130 G273 S274 C327 Q329 H344 G346 W347 N348 S349 E352 D368 Q369
Annotation score	3

External links

PDB	RCSB:8wvd, PDBe:8wvd, PDBj:8wvd
PDBsum	8wvd
PubMed	38867497
UniProt	K7NBW3\|74AC1_SIRGR Mogroside IE synthase (Gene Name=UGT74AC1)

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