Structure of PDB 4irx Chain A Binding Site BS01

Receptor Information
>4irx Chain A (length=296) Species: 190650 (Caulobacter vibrioides CB15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVPRGSHMEVVVSFNDLSQPFFVAMRRELEDEAAKLGVKVQVLDAQNNS
SKQISDLQAAAVQGAKVVIVAPTDSKALAGAADDLVEQGVAVISVDRNIA
GGKTAVPHVGADNVAGGRAMADWVVKTYPAGARVVVITNDPGSSSSIERV
KGVHDGLAAGGPAFKIVTEQTANSKRDQALTVTQNILTSMRDTPPDVILC
LNDDMAMGALEAVRAAGLDSAKVKVIGFDAIPEALARIKAGEMVATVEQN
PGLQIRTALRQAVDKIKSGAALKSVSLKPVLITSGNLTEASRIGEM
Ligand information
Ligand IDINS
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKeyCDAISMWEOUEBRE-GPIVLXJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O6
Name1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
MYO-INOSITOL
ChEMBLCHEMBL1222251
DrugBankDB13178
ZINCZINC000100018867
PDB chain4irx 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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PDB4irx myo-inositol and D-ribose ligand discrimination in an ABC periplasmic binding protein.
Resolution1.451 Å
Binding residue
(original residue number in PDB)		Q49 F51 D125 R126 N168 D169 S174 R178 S203 N231 D258 Q278
Binding residue
(residue number reindexed from 1)		Q20 F22 D96 R97 N139 D140 S145 R149 S174 N202 D229 Q249
Annotation score4
Binding affinityMOAD: Kd=0.76uM
PDBbind-CN: -logKd/Ki=6.12,Kd=0.76uM
Enzymatic activity
Enzyme Commision number ?
External links