Structure of PDB 2hil Chain C Binding Site BS01

Receptor Information
>2hil Chain C (length=158) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FTLIELMIVIAIVGILAAVALPAYQDYTARAQVSEAILLAEGQKSAVTEY
YLNHGKWPENNTSAGVASSPTDIKGKYVKEVEVKNGVVTATMLSSGVNNE
IKGKKLSLWARRENGSVKWFCGQPVTRTDDDTVADAKDGKEIDTKHLPST
CRDNFDAK
Ligand information
Ligand IDDT6
InChIInChI=1S/C10H18N2O6/c1-4(14)11-7-6(3-13)18-10(17)8(9(7)16)12-5(2)15/h6-10,13,16-17H,3H2,1-2H3,(H,11,14)(H,12,15)/t6-,7-,8-,9+,10-/m1/s1
InChIKeyVNVBLPSANNIIQI-GRDBIXFFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O)CO
CACTVS 3.370CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](NC(C)=O)[C@@H]1O
OpenEye OEToolkits 1.7.6CC(=O)NC1C(OC(C(C1O)NC(=O)C)O)CO
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](NC(C)=O)[CH]1O
ACDLabs 12.01O=C(NC1C(OC(O)C(NC(=O)C)C1O)CO)C
FormulaC10 H18 N2 O6
Name2,4-bisacetamido-2,4-dideoxy-beta-D-glucopyranose;
2,4-bis(acetylamino)-2,4-dideoxy-beta-D-glucopyranose;
2,4-bisacetamido-2,4-dideoxy-beta-D-glucose;
2,4-bisacetamido-2,4-dideoxy-D-glucose;
2,4-bisacetamido-2,4-dideoxy-glucose
ChEMBL
DrugBank
ZINCZINC000038792235
PDB chain2hil Chain U Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hil Type IV Pilus Structure by Cryo-Electron Microscopy and Crystallography: Implications for Pilus Assembly and Functions.
Resolution12.5 Å
Binding residue
(original residue number in PDB)
Y50 E59 N60 S63
Binding residue
(residue number reindexed from 1)
Y50 E59 N60 S63
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009289 pilus
GO:0016020 membrane

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Biological Process

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Cellular Component
External links
PDB RCSB:2hil, PDBe:2hil, PDBj:2hil
PDBsum2hil
PubMed16949362
UniProtP02974|FMM1_NEIGO Type IV major pilin protein PilE1 (Gene Name=pilE1)

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