Structure of PDB 7w1h Chain A Binding Site BS01

Receptor Information
>7w1h Chain A (length=444) Species: 4066 (Calotropis gigantea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMGTIEISSPSKTHILAFPFPEKGHINPMLHLCNRLASKGFRVTLITTIS
TYKDVKNKIINLESIPDGTDLGMNGYFNQFKNSVTESVAGIIEEYKLGHD
FPPPKVLIYDSTMPWMLDVAHGHGILGASLFTQPCCVSVVYYHMLQGTID
FHRSSSSKVLLLPCLPPLEDRDLPEFDYFKEDSGFVSNLLLNQFLNIDKI
DYVLFNTFEMLESEIANWMSNKWKILTIGPTAPTAYLFETNTEVCMKWLD
EREPNSVIYVSFGSIASLTEQQMEEISQALFTTNFNFLWVVREEERTKLP
NCLSSESFTTAAGKLGLIINWCPQLDVLRHESVACFMTHCGWNSTLEAIS
SGVPMICVPQWVDQTTNAKFIQDVWKIGVRVNNNGGGLVKKEEIERCIKE
VCESEKGKELKRNAMKWKDLSKEAVSEGGSSDTNLEYFASTLLF
Ligand information
Ligand IDUPG
InChIInChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKeyHSCJRCZFDFQWRP-JZMIEXBBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
CACTVS 3.370OC[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
FormulaC15 H24 N2 O17 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCOSE;
URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER
ChEMBLCHEMBL375951
DrugBankDB01861
ZINCZINC000008215472
PDB chain7w1h Chain A Residue 501 [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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PDB7w1h Functional and Structural Dissection of a Plant Steroid 3-O-Glycosyltransferase Facilitated the Engineering Enhancement of Sugar Donor Promiscuity
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G23 H24 N26 T141 E258 S283 V309 W350 C351 Q353 H368 G370 W371 N372 S373 E376 W390 D392 Q393
Binding residue
(residue number reindexed from 1)		G24 H25 N27 T132 E239 S264 V290 W321 C322 Q324 H339 G341 W342 N343 S344 E347 W361 D363 Q364
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008194 UDP-glycosyltransferase activity
GO:0016757 glycosyltransferase activity
GO:0080043 quercetin 3-O-glucosyltransferase activity
GO:0080044 quercetin 7-O-glucosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7w1h, PDBe:7w1h, PDBj:7w1h
PDBsum7w1h
PubMed
UniProtA0A385Z7H9

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