Structure of PDB 1r66 Chain A Binding Site BS02

Receptor Information
>1r66 Chain A (length=322) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLLVTGGAGFIGSHFVRQLLAGAYPDVPADEVIVLDSLTYAGNRANLAP
VDADPRLRFVHGDIRDAGLLARELRGVDAIVHFAAESHVDRSIAGASVFT
ETNVQGTQTLLQCAVDAGVGRVVHVSTDEVYGSIDSGSWTESSPLEPNSP
YAASKAGSDLVARAYHRTYGLDVRITRCCNNYGPYQHPEKLIPLFVTNLL
DGGTLPLYGDGANVREWVHTDDHCRGIALVLAGGRAGEIYHIGGGLELTN
RELTGILLDSLGADWSSVRKVADRKGHDLRYSLDGGKIERELGYRPQVSF
ADGLARTVRWYRENRGWWEPLK
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 chain1r66 Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r66 High Resolution X-ray Structure of dTDP-Glucose 4,6-Dehydratase from Streptomyces venezuelae
Resolution1.44 Å
Binding residue
(original residue number in PDB)		H88 E129 N180 K190 L191 P206 Y208 R215 N250 R274 H277
Binding residue
(residue number reindexed from 1)		H88 E129 N180 K190 L191 P206 Y208 R215 N250 R274 H277
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) T127 D128 E129 Y151 K155
Catalytic site (residue number reindexed from 1) T127 D128 E129 Y151 K155
Enzyme Commision number 4.2.1.46: dTDP-glucose 4,6-dehydratase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008460 dTDP-glucose 4,6-dehydratase activity
GO:0016491 oxidoreductase activity
GO:0016829 lyase activity
Biological Process
GO:0009225 nucleotide-sugar metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1r66, PDBe:1r66, PDBj:1r66
PDBsum1r66
PubMed14570895
UniProtQ9ZGH3

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