Structure of PDB 2h1f Chain B Binding Site BS01

Receptor Information
>2h1f Chain B (length=303) Species: 217992 (Escherichia coli O6) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVLIVKTSSMGDVLHTLPALTDAQQAIPGIKFDWVVEEGFAQIPSWHAA
VERVIPVAIRRWRKRKAFREALQAKNYDAVIDAQGLVKSAALVTRLAHGV
KHGMDWQTAREPLASLFYNRKHHIAKQQHAVERTRELFAKSLGYSKPQTQ
GDYAIAQHFLTNGEYAVFLHATTRDDKHWPEEHWRELIGLLADSGIRIKL
PWGAPHEEERAKRLAEGFAYVEVLPKMSLEGVARVLAGAKFVVSVDTGLS
HLTAALDRPNITVYGPTDPNQMVCRAPGNELSQLTANAVKQFIEENAEKA
AMI
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain2h1f Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2h1f Structure of the Escherichia coli heptosyltransferase WaaC: binary complexes with ADP and ADP-2-deoxy-2-fluoro heptose.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		A186 T187 T188 K192 W217 E222 S243 L244 T262 G263 L264
Binding residue
(residue number reindexed from 1)		A171 T172 T173 K177 W202 E207 S228 L229 T247 G248 L249
Annotation score5
Enzymatic activity
Enzyme Commision number 2.4.99.23: lipopolysaccharide heptosyltransferase I.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008713 ADP-heptose-lipopolysaccharide heptosyltransferase activity
GO:0008920 lipopolysaccharide heptosyltransferase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0009244 lipopolysaccharide core region biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2h1f, PDBe:2h1f, PDBj:2h1f
PDBsum2h1f
PubMed16963083
UniProtA0A0H2VC26

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