Structure of PDB 5vie Chain C Binding Site BS03

Receptor Information
>5vie Chain C (length=667) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEAVRLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPT
FADAYSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSG
NIPEAIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIV
ADQLELPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHP
KDLKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPD
DGTNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGA
RNELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKL
AYMPHTFFIGDHANMFPHLKKKAVIDFIYDNRIVLNGIDLKAFLDSLPDV
KIVNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAAT
GEEVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVP
NSVLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLAD
VCLDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELI
AKNRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERL
YLQMWEHYAANKPDHMI
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 chain5vie Chain C Residue 1101 [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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PDB5vie Electrophilic probes for deciphering substrate recognition by O-GlcNAc transferase.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K842 V895 A896 K898 H901 H920 T921 T922 D925
Binding residue
(residue number reindexed from 1)		K483 V536 A537 K539 H542 H561 T562 T563 D566
Annotation score3
Binding affinityBindingDB: IC50=1800nM
Enzymatic activity
Enzyme Commision number 2.4.1.255: protein O-GlcNAc transferase.
External links
PDB RCSB:5vie, PDBe:5vie, PDBj:5vie
PDBsum5vie
PubMed29058723
UniProtO15294|OGT1_HUMAN UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (Gene Name=OGT)

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