Structure of PDB 4lei Chain B Binding Site BS01

Receptor Information
>4lei Chain B (length=373) Species: 60894 (Saccharopolyspora spinosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMRVLFTPLPASSHFFNLVPLAWALRAAGHEVRVAICPNMVSMVTGAGL
TAVPVGDELDLTDAVEQLHLVDDRSLDDLMGFAEKWQPDLVVWDAMVCSG
PVVARALGARHVRMLVALDVSGWLRSGFLEYQESKPPEQRVDPLGTWLGA
KLAKFGATFDEEIVTGQATIDPIPSWMRLPVDLDYISMRFVPYNGPAVLP
EWLRERPTKPRVCITRGLTKRRLSERLLRGAARLDVEVIATLSDDEVREM
GELPSNVRVHEYVPLNELLESCSVIIHHGSTTTQETATVNGVPQLILPGT
FWDESRRAELLADRGAGLVLDPATFTEDDVRGQLARLLDEPSFAANAALI
RREIEESPSPHDIVPRLEKLVAE
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 chain4lei Chain B 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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PDB4lei Structural studies of the spinosyn forosaminyltransferase, SpnP.
Resolution3.15 Å
Binding residue
(original residue number in PDB)		S12 N230 L254 T255 D298 Y315 V316 L318 H331 S333 T335 T336
Binding residue
(residue number reindexed from 1)		S14 N194 L218 T219 D245 Y262 V263 L265 H278 S280 T282 T283
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:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4lei, PDBe:4lei, PDBj:4lei
PDBsum4lei
PubMed24945604
UniProtQ9ALN7

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