Structure of PDB 4hn1 Chain B Binding Site BS01

Receptor Information
>4hn1 Chain B (length=199) Species: 1896 (Streptomyces bikiniensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPLSIEGAWSQEPVIHSDHRGRSHEWFRGESFRQAFGHDFPVAQVNVAV
SHRGALRGINYTEIPPGQAKYSVCVRGAGLDVVVDVRIGSPTFGRWEIVP
MDAERNTAVYLTAGLGRAFLSLTDDATLVFLCSSGYAPAREHSVNPLDPD
LGIAWPDDIEPLLSDRDENAPTLATAERLGLLPTYQAWQEQQQAQRLEH
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 chain4hn1 Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hn1 Structural and Functional Studies on a 3'-Epimerase Involved in the Biosynthesis of dTDP-6-deoxy-d-allose.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H17 R21 E26
Binding residue
(residue number reindexed from 1)		H17 R21 E26
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) N60 K70 F130 D167
Catalytic site (residue number reindexed from 1) N60 K70 F130 D167
Enzyme Commision number 5.1.3.27: dTDP-4-dehydro-6-deoxy-D-glucose 3-epimerase.
Gene Ontology
Molecular Function
GO:0008830 dTDP-4-dehydrorhamnose 3,5-epimerase activity
GO:0016853 isomerase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0019305 dTDP-rhamnose biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4hn1, PDBe:4hn1, PDBj:4hn1
PDBsum4hn1
PubMed23116432
UniProtQ5SFD1|CHMJ_STRBI dTDP-4-dehydro-6-deoxyglucose 3-epimerase (Gene Name=chmJ)

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