Structure of PDB 3pe3 Chain D Binding Site BS01

Receptor Information
>3pe3 Chain D (length=701) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SCPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVL
QQQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRA
IQINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAH
CLQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRK
AIAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTS
HLMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCN
GKAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGA
LFMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVI
DFKIYDNRIVLNGIDLKAFLDSLPDVKIVKMKCALNMPVIPMNTIAEAVI
EMINRGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGL
PEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQ
QYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVL
WAGTPMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDL
EYLKKVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMI
K
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain3pe3 Chain D Residue 1201 [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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PDB3pe3 Structure of human O-GlcNAc transferase and its complex with a peptide substrate.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		Q839 K842 L866 V895 A896 K898 H901 H920 T921 T922 D925
Binding residue
(residue number reindexed from 1)		Q512 K515 L539 V568 A569 K571 H574 H593 T594 T595 D598
Annotation score3
Binding affinityBindingDB: IC50=1800nM
Enzymatic activity
Enzyme Commision number 2.4.1.255: protein O-GlcNAc transferase.
External links
PDB RCSB:3pe3, PDBe:3pe3, PDBj:3pe3
PDBsum3pe3
PubMed21240259
UniProtO15294|OGT1_HUMAN UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (Gene Name=OGT)

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