Structure of PDB 3iaa Chain B Binding Site BS01

Receptor Information
>3iaa Chain B (length=396) Species: 1877 (Micromonospora echinospora) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAHLLIVNVASHGLILPTLTVVTELVRRGHRVSYVTAGGFAEPVRAAGAT
VVPYQSEIIDADAAEVFGSDDLGVRPHLMYLRENVSVLRATAEALDGDVP
DLVLYDDFPFIAGQLLAARWRRPAVRLSAAFASNEHYSFSQDMVTLAGTI
DPLDLPVFRDTLRDLLAEHGLSRSVVDCWNHVEQLNLVFVPKAFQIAGDT
FDDRFVFVGPCFDDRRFLGEWTRPADDLPVVLVSLGTTFNDRPGFFRDCA
RAFDGQPWHVVMTLGGQVDPAALGDLPPNVEAHRWVPHVKVLEQATVCVT
HGGMGTLMEALYWGRPLVVVPQSFDVQPMARRVDQLGLGAVLPGEKADGD
TLLAAVGAVAADPALLARVEAMRGHVRRAGGAARAADAVEAYLARA
Ligand information
Ligand IDTYD
InChIInChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyUJLXYODCHAELLY-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H16 N2 O11 P2
NameTHYMIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL259724
DrugBankDB03103
ZINCZINC000008215882
PDB chain3iaa Chain B Residue 398 [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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PDB3iaa Complete set of glycosyltransferase structures in the calicheamicin biosynthetic pathway reveals the origin of regiospecificity.
Resolution2.505 Å
Binding residue
(original residue number in PDB)		G236 T237 T238 T263 W285 V286 H288 H301 G303 G305 T306 E309
Binding residue
(residue number reindexed from 1)		G236 T237 T238 T263 W285 V286 H288 H301 G303 G305 T306 E309
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008194 UDP-glycosyltransferase activity
GO:0016740 transferase activity
GO:0016757 glycosyltransferase activity
GO:0016758 hexosyltransferase activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3iaa, PDBe:3iaa, PDBj:3iaa
PDBsum3iaa
PubMed21987796
UniProtQ8KNE0

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