Structure of PDB 6n0u Chain A Binding Site BS01

Receptor Information
>6n0u Chain A (length=295) Species: 391038 (Paraburkholderia phymatum STM815) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMARKGIILAGGSGTRLYPITHVVSKQLLPVYDKPMIYYPLSTLMVAGIR
DVLIISTPQDTPRFEAMLGDGSQWGMNIQYAVQPSPDGLAQAFIIGREFV
GNDPSALILGDNIFYGHDLAKQLERANARTDGATVFAYHVHDPERYGVVE
FDKDFRALSIEEKPAKPRSNYAVTGLYFYDNQVCDIAADIKPSARGELEI
TDVNSRYLSQKTLDVEIMGRGYAWLDTGTHDSLIEAATFIATLQKRQGLV
VACPEEIAYRRKWINAEQLLALARPLSKNAYGQYLQNLLTDQVAW
Ligand information
Ligand IDTRH
InChIInChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1
InChIKeyZOSQFDVXNQFKBY-CGAXJHMRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
CACTVS 3.341C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341C[C@@H]1O[C@H](O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04O=P(OC1OC(C(O)C(O)C1O)C)(O)OP(=O)(O)OCC3OC(N2C=C(C(=O)NC2=O)C)CC3O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
FormulaC16 H26 N2 O15 P2
Name2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE
ChEMBL
DrugBankDB03723
ZINCZINC000008218444
PDB chain6n0u Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n0u Crystal structure of a glucose-1-phosphate thymidylyltransferase from Burkholderia phymatum bound to 2'-deoxy-thymidine-B-L-rhamnose
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L8 G10 G11 Q82 P85 G87 L88 L108 D110 Y145 G146 E161 K162 V172 G174 Y176 R194
Binding residue
(residue number reindexed from 1)		L9 G11 G12 Q83 P86 G88 L89 L109 D111 Y146 G147 E162 K163 V173 G175 Y177 R195
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.24: glucose-1-phosphate thymidylyltransferase.
Gene Ontology
Molecular Function
GO:0008879 glucose-1-phosphate thymidylyltransferase activity
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009058 biosynthetic process
GO:0045226 extracellular polysaccharide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6n0u, PDBe:6n0u, PDBj:6n0u
PDBsum6n0u
PubMed
UniProtB2JFC5

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