Structure of PDB 6hni Chain A Binding Site BS01

Receptor Information
>6hni Chain A (length=295) Species: 272563 (Clostridioides difficile 630) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKKIGITQLVEHPALDATRTGFVKALEKNGFKDGENIDIDFQNAQNDMPT
TQSIASKFASDKKDLIFAISTPSAQAAFNATKDIPILITAVSDPVAAGLV
KTLEKPGTNVSGTSDFVSVDKGLELLKIFAPKAKTIGVMYNTSEVNSKVQ
VDALKEYASKNGFKVVEKGITTSNEVNQGISSLVGKIDVLYVPTDNLVAS
SMPIVSKIATENKIPVIAAESGPVEKGALACQGINYEKLGYKTGEMAVKI
LNGESVSDMPVATSDDTDIIVNEDILKALGMEKPSNENISYVKTK
Ligand information
Ligand IDTYR
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
InChIKeyOUYCCCASQSFEME-QMMMGPOBSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](C(=O)O)N)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(C(=O)O)N)O
CACTVS 3.341N[CH](Cc1ccc(O)cc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccc(O)cc1)C(O)=O
FormulaC9 H11 N O3
NameTYROSINE
ChEMBLCHEMBL925
DrugBankDB00135
ZINCZINC000000266964
PDB chain6hni Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6hni Molecular features of lipoprotein CD0873: A potential vaccine against the human pathogenClostridioides difficile.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		H55 S113 T114 A133 S135 D158 N189 T237 D238 N239 A242 E263 Y279
Binding residue
(residue number reindexed from 1)		H12 S70 T71 A90 S92 D115 N146 T194 D195 N196 A199 E220 Y236
Annotation score4
Binding affinityMOAD: Kd=94uM
PDBbind-CN: -logKd/Ki=4.03,Kd=94uM
Enzymatic activity
Enzyme Commision number ?
External links